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 2023.06.22 08:02:53
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = KC4P V1 structure opt. pos. optical spectra
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: KC4P V1 structure opt. pos. optical spec
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 0.087 0.028 0.207- 179 1.36 187 1.36 70 2.07
2 0.214 0.223 0.631- 53 1.47 4 1.54
3 0.695 0.241 0.668- 11 1.20 96 1.47
4 0.300 0.262 0.655- 114 1.50 125 1.50 2 1.54 80 1.88
5 0.734 0.407 0.533- 101 1.47
6 0.225 0.385 0.947- 64 1.47 76 1.88
7 0.065 0.630 0.883- 19 1.54 65 1.71
8 0.200 0.037 0.456- 124 1.17
9 0.654 0.932 0.388- 92 1.72 55 1.72
10 0.189 0.717 0.078- 167 1.36 60 1.71
11 0.669 0.239 0.585- 3 1.20 93 1.88
12 0.598 0.618 0.132- 78 1.46 82 1.88
13 0.613 0.368 0.128- 160 1.17
14 0.457 0.436 0.873- 24 1.54 23 1.54
15 0.332 0.890 0.181- 16 1.20 84 1.47
16 0.321 0.901 0.095- 15 1.20 88 1.47
17 0.740 0.348 0.695- 103 1.47 96 1.97 101 2.08
18 0.800 0.171 0.396- 183 1.17
19 0.079 0.712 0.827- 219 1.09 217 1.09 218 1.09 7 1.54
20 0.592 0.861 0.929- 221 1.09 222 1.09 220 1.09 205 1.50
21 0.581 0.021 0.782- 223 1.09 225 1.09 224 1.09 91 1.89
22 0.353 0.666 0.420- 228 1.09 226 1.09 227 1.09 83 1.88
23 0.413 0.350 0.866- 230 1.09 231 1.09 229 1.09 14 1.54
24 0.507 0.440 0.969- 233 1.09 234 1.09 232 1.09 14 1.54
25 0.714 0.687 0.614- 236 1.09 235 1.09 237 1.09 79 1.88
26 0.815 0.014 0.898- 238 1.09 239 1.09 240 1.09 90 1.88
27 0.069 0.011 0.992- 241 1.09 243 1.09 242 1.09 175 1.50
28 0.297 0.796 0.714- 245 1.09 244 1.09 246 1.09 74 1.86
29 0.605 0.411 0.305- 248 1.09 247 1.09 249 1.09 99 1.88
30 0.226 0.187 0.379- 250 1.09 252 1.09 251 1.09 113 1.50
31 0.702 0.742 0.075- 254 1.09 253 1.09 255 1.09 107 1.88
32 0.281 0.555 0.033- 257 1.09 258 1.09 256 1.09 118 1.50
33 0.887 0.957 0.111- 260 1.09 261 1.09 259 1.09 54 1.88
34 0.352 0.111 0.102- 264 1.09 263 1.09 262 1.09 71 1.88
35 0.979 0.261 0.427- 267 1.09 265 1.09 266 1.09 61 1.88
36 0.936 0.198 0.206- 268 1.09 269 1.09 270 1.09 141 1.50
37 0.088 0.361 0.674- 272 1.09 271 1.09 273 1.09 128 1.50
38 0.263 0.443 0.601- 278 1.08 277 1.09 279 1.09 85 1.86
39 0.142 0.513 0.780- 280 1.09 282 1.09 281 1.09 64 1.88
40 0.269 0.045 0.683- 284 1.09 285 1.09 283 1.09 75 1.88
41 0.228 0.075 0.226- 286 1.09 287 1.09 288 1.09 70 1.88
42 0.885 0.106 0.590- 290 1.09 289 1.09 291 1.09 56 1.89
43 0.155 0.196 0.897- 292 1.09 293 1.09 294 1.09 58 1.88
44 0.715 0.543 0.452- 297 1.09 295 1.09 296 1.09 189 1.50
45 0.937 0.847 0.639- 299 1.09 298 1.09 300 1.09 108 1.88
46 0.009 0.865 0.923- 302 1.09 301 1.09 303 1.09 106 1.88
47 0.807 0.753 0.829- 304 1.09 305 1.09 306 1.09 95 1.88
48 0.433 0.684 0.832- 308 1.09 309 1.09 307 1.09 86 1.88
49 0.417 0.816 0.041- 312 1.09 310 1.09 311 1.09 176 1.50
50 0.037 0.999 0.518- 313 1.08 314 1.09 315 1.10 138 1.61 57 1.66
51 0.424 0.072 0.877- 318 1.08 316 1.09 317 1.09 115 1.50 71 2.24
52 0.407 0.458 0.337- 321 1.08 320 1.09 319 1.09 137 1.46
53 0.132 0.187 0.608- 2 1.47 210 1.85 128 2.04
54 0.954 0.950 0.223- 33 1.88 134 2.00
55 0.634 0.918 0.511- 199 1.67 9 1.72 153 1.85
56 0.961 0.144 0.686- 186 1.68 210 1.84 42 1.89
57 0.096 0.937 0.587- 315 1.62 50 1.66 314 1.66 138 1.68 136 1.81
58 0.055 0.255 0.918- 109 1.67 111 1.84 43 1.88
59 0.966 0.322 0.094- 194 1.67 111 1.84 202 1.84 191 1.85
60 0.137 0.637 0.134- 119 1.67 10 1.71 110 1.84
61 0.961 0.330 0.316- 112 1.84 191 1.85 35 1.88 201 2.06 141 2.18
62 0.278 0.504 0.258- 321 1.61 123 1.68 156 1.84 127 1.86
63 0.925 0.375 0.512- 195 1.67 201 2.02 101 2.54
64 0.188 0.441 0.874- 6 1.47 39 1.88 130 2.06
65 0.972 0.611 0.942- 7 1.71 193 1.84 206 1.84
66 0.072 0.781 0.344- 133 1.84 213 1.96
67 0.999 0.613 0.295- 120 1.67 133 1.84 197 1.84 122 1.84
68 0.122 0.599 0.460- 126 1.67 200 1.84 122 1.84
69 0.074 0.031 0.789- 142 1.67
70 0.196 0.992 0.136- 41 1.88 1 2.07 187 2.09
71 0.419 0.159 0.006- 316 1.64 143 1.67 34 1.88 158 1.94 168 2.01 51 2.24
72 0.482 0.195 0.206- 154 1.67 168 1.83 170 1.84 148 2.08
73 0.470 0.062 0.373- 148 1.67
74 0.225 0.887 0.728- 136 1.82 28 1.86 132 2.18
75 0.268 0.070 0.818- 174 1.67 40 1.88
76 0.272 0.313 0.041- 158 1.67 147 1.84 6 1.88
77 0.355 0.171 0.455- 121 1.67 113 1.99 148 2.17
78 0.678 0.574 0.139- 12 1.46 163 1.84 169 1.88 107 2.52
79 0.763 0.647 0.731- 161 1.67 25 1.88 95 2.17
80 0.290 0.335 0.763- 129 1.67 4 1.88
81 0.234 0.740 0.878- 139 1.67 140 1.67
82 0.495 0.674 0.123- 211 1.67 159 1.83 12 1.88
83 0.369 0.667 0.283- 159 1.83 156 1.84 22 1.88
84 0.345 0.877 0.287- 15 1.47 131 1.84
85 0.300 0.468 0.474- 137 1.63 127 1.84 38 1.86
86 0.397 0.591 0.906- 48 1.88 211 2.13 87 2.21
87 0.386 0.561 0.748- 172 1.67 162 1.67 86 2.21
88 0.308 0.914 0.989- 16 1.47 132 1.84 140 2.09 176 2.12
89 0.597 0.067 0.124- 178 1.67 180 1.83 168 1.83 177 1.84
90 0.758 0.106 0.951- 117 1.67 144 1.84 26 1.88 180 2.09
91 0.568 0.012 0.919- 171 1.67 180 1.83 21 1.89 117 2.03
92 0.674 0.947 0.266- 185 1.67 9 1.72 177 1.84
93 0.628 0.236 0.456- 184 1.67 151 1.67 182 1.67 11 1.88 99 2.57
94 0.773 0.907 0.666- 216 1.67 173 1.84 153 1.86
95 0.857 0.742 0.705- 215 1.67 299 1.69 173 1.85 47 1.88 161 2.13 79 2.17
96 0.726 0.243 0.769- 3 1.47 188 1.84 17 1.97
97 0.716 0.410 0.912- 146 1.67 155 1.67
98 0.875 0.596 0.130- 169 1.67 192 1.84 197 1.84 206 1.84 163 2.00
99 0.536 0.320 0.338- 29 1.88 154 1.98 151 2.09 182 2.20 93 2.57
100 0.835 0.421 0.193- 196 1.67 112 1.83 192 1.84 194 1.87 163 1.91
101 0.777 0.327 0.551- 5 1.47 17 2.08 63 2.54
102 0.059 0.515 0.642- 204 1.67 200 1.84
103 0.655 0.381 0.684- 17 1.47 116 1.67 152 1.84 164 2.01
104 0.916 0.434 0.925- 190 1.67 193 1.84 202 1.84 155 2.09
105 0.633 0.535 0.773- 166 1.67 203 1.84 164 1.84 146 2.15
106 0.974 0.815 0.041- 214 1.67 207 1.84 46 1.88
107 0.686 0.719 0.209- 150 1.67 31 1.88 78 2.52
108 0.916 0.873 0.507- 181 1.67 213 1.84 45 1.88
109 0.028 0.332 0.842- 58 1.67
110 0.084 0.557 0.060- 60 1.84
111 0.987 0.227 0.022- 58 1.84 59 1.84
112 0.876 0.407 0.318- 201 1.71 100 1.83 61 1.84
113 0.284 0.116 0.354- 30 1.50 77 1.99
114 0.361 0.194 0.680- 4 1.50
115 0.434 0.078 0.768- 51 1.50
116 0.576 0.338 0.747- 103 1.67
117 0.681 0.063 0.886- 90 1.67 180 1.68 91 2.03
118 0.302 0.643 0.007- 32 1.50
119 0.134 0.631 0.256- 60 1.67
120 0.044 0.528 0.247- 67 1.67
121 0.363 0.213 0.343- 77 1.67 148 1.71
122 0.011 0.612 0.429- 67 1.84 68 1.84
123 0.307 0.416 0.200- 62 1.68
124 0.256 0.993 0.440- 8 1.17
125 0.332 0.309 0.568- 4 1.50
126 0.196 0.643 0.390- 68 1.67
127 0.225 0.498 0.379- 85 1.84 62 1.86
128 0.057 0.273 0.673- 37 1.50 53 2.04
129 0.286 0.438 0.745- 80 1.67
130 0.157 0.553 0.938- 64 2.06
131 0.362 0.861 0.419- 84 1.84
132 0.292 0.930 0.857- 88 1.84 74 2.18
133 0.050 0.707 0.244- 66 1.84 67 1.84
134 0.943 0.067 0.274- 54 2.00
135 0.467 0.972 0.116-
136 0.124 0.858 0.676- 57 1.81 74 1.82
137 0.398 0.462 0.443- 52 1.46 85 1.63
138 0.065 0.031 0.625- 50 1.61 57 1.68
139 0.243 0.639 0.846- 81 1.67 172 1.71
140 0.225 0.840 0.910- 81 1.67 88 2.09
141 0.002 0.203 0.285- 36 1.50 61 2.18
142 0.987 0.013 0.725- 69 1.67
143 0.482 0.239 0.033- 71 1.67
144 0.863 0.123 0.004- 90 1.84
145 0.538 0.375 0.573-
146 0.632 0.414 0.839- 97 1.67 105 2.15
147 0.217 0.294 0.158- 76 1.84
148 0.458 0.164 0.351- 73 1.67 121 1.71 72 2.08 77 2.17
149 0.178 0.337 0.428-
150 0.769 0.705 0.282- 107 1.67
151 0.524 0.239 0.457- 93 1.67 99 2.09
152 0.635 0.468 0.600- 103 1.84
153 0.696 0.976 0.603- 55 1.85 94 1.86
154 0.555 0.204 0.293- 72 1.67 99 1.98
155 0.800 0.407 0.986- 97 1.67 104 2.09
156 0.300 0.606 0.202- 62 1.84 83 1.84
157 0.535 0.705 0.945-
158 0.362 0.265 0.018- 76 1.67 71 1.94
159 0.454 0.730 0.230- 83 1.83 82 1.83
160 0.552 0.405 0.109- 13 1.17
161 0.861 0.611 0.729- 79 1.67 95 2.13
162 0.489 0.558 0.728- 87 1.67
163 0.778 0.519 0.149- 78 1.84 100 1.91 98 2.00
164 0.724 0.466 0.755- 105 1.84 103 2.01
165 0.515 0.033 0.639- 208 1.33
166 0.613 0.610 0.691- 105 1.67
167 0.230 0.781 0.033- 10 1.36
168 0.493 0.114 0.112- 72 1.83 89 1.83 71 2.01
169 0.778 0.621 0.096- 98 1.67 78 1.88
170 0.391 0.265 0.205- 72 1.84
171 0.486 0.961 0.967- 91 1.67
172 0.283 0.565 0.769- 87 1.67 139 1.71
173 0.758 0.793 0.670- 94 1.84 95 1.85
174 0.208 0.015 0.894- 75 1.67
175 0.074 0.930 0.045- 27 1.50
176 0.361 0.795 0.955- 49 1.50 88 2.12
177 0.588 0.963 0.179- 92 1.84 89 1.84
178 0.657 0.127 0.195- 89 1.67
179 0.041 0.076 0.144- 1 1.36
180 0.645 0.059 0.002- 117 1.68 91 1.83 89 1.83 90 2.09
181 0.823 0.910 0.472- 108 1.67
182 0.666 0.318 0.394- 93 1.67 99 2.20
183 0.872 0.177 0.390- 18 1.17
184 0.660 0.148 0.402- 93 1.67
185 0.773 0.949 0.226- 92 1.67
186 0.874 0.135 0.754- 56 1.68
187 0.133 0.980 0.269- 1 1.36 70 2.09
188 0.767 0.247 0.896- 96 1.84
189 0.754 0.554 0.551- 44 1.50
190 0.866 0.354 0.872- 104 1.67
191 0.029 0.320 0.208- 61 1.85 59 1.85
192 0.893 0.484 0.104- 98 1.84 100 1.84
193 0.894 0.542 0.886- 104 1.84 65 1.84
194 0.864 0.326 0.122- 59 1.67 100 1.87
195 0.964 0.435 0.424- 63 1.67
196 0.745 0.376 0.161- 100 1.67
197 0.887 0.615 0.263- 67 1.84 98 1.84
198 0.877 0.404 0.737-
199 0.559 0.853 0.547- 55 1.67
200 0.152 0.537 0.568- 102 1.84 68 1.84
201 0.854 0.330 0.401- 112 1.71 63 2.02 61 2.06
202 0.995 0.415 0.022- 59 1.84 104 1.84
203 0.565 0.522 0.880- 105 1.84
204 0.003 0.593 0.689- 102 1.67
205 0.526 0.890 0.859- 20 1.50
206 0.951 0.660 0.062- 65 1.84 98 1.84
207 0.040 0.820 0.150- 106 1.84
208 0.493 0.030 0.545- 165 1.33
209 0.614 0.734 0.467-
210 0.030 0.140 0.577- 56 1.84 53 1.85
211 0.441 0.673 0.018- 82 1.67 86 2.13
212 0.071 0.698 0.566-
213 0.999 0.859 0.415- 108 1.84 66 1.96
214 0.881 0.766 0.046- 106 1.67
215 0.931 0.700 0.775- 95 1.67
216 0.857 0.949 0.719- 94 1.67
217 0.121 0.752 0.868- 19 1.09
218 0.105 0.698 0.755- 19 1.09
219 0.019 0.744 0.818- 19 1.09
220 0.634 0.913 0.946- 20 1.09
221 0.562 0.839 0.996- 20 1.09
222 0.627 0.810 0.895- 20 1.09
223 0.535 0.982 0.746- 21 1.09
224 0.573 0.086 0.760- 21 1.09
225 0.644 0.000 0.762- 21 1.09
226 0.346 0.602 0.445- 22 1.09
227 0.406 0.695 0.456- 22 1.09
228 0.296 0.701 0.438- 22 1.09
229 0.353 0.353 0.903- 23 1.09
230 0.404 0.334 0.789- 23 1.09
231 0.452 0.303 0.900- 23 1.09
232 0.507 0.504 0.996- 24 1.09
233 0.478 0.399 0.023- 24 1.09
234 0.571 0.420 0.956- 24 1.09
235 0.762 0.698 0.560- 25 1.09
236 0.670 0.640 0.587- 25 1.09
237 0.680 0.745 0.629- 25 1.09
238 0.860 0.035 0.843- 26 1.09
239 0.847 0.981 0.956- 26 1.09
240 0.770 0.972 0.863- 26 1.09
241 0.093 0.003 0.917- 27 1.09
242 0.005 0.032 0.989- 27 1.09
243 0.107 0.058 0.030- 27 1.09
244 0.336 0.805 0.649- 28 1.09
245 0.336 0.792 0.778- 28 1.09
246 0.260 0.740 0.705- 28 1.09
247 0.571 0.453 0.257- 29 1.09
248 0.623 0.444 0.372- 29 1.09
249 0.661 0.388 0.268- 29 1.09
250 0.244 0.213 0.450- 30 1.09
251 0.230 0.235 0.323- 30 1.09
252 0.162 0.163 0.383- 30 1.09
253 0.704 0.810 0.064- 31 1.09
254 0.761 0.715 0.050- 31 1.09
255 0.650 0.716 0.033- 31 1.09
256 0.232 0.554 0.089- 32 1.09
257 0.258 0.522 0.968- 32 1.09
258 0.336 0.524 0.061- 32 1.09
259 0.851 0.015 0.113- 33 1.09
260 0.927 0.957 0.046- 33 1.09
261 0.845 0.904 0.108- 33 1.09
262 0.379 0.051 0.126- 34 1.09
263 0.289 0.100 0.073- 34 1.09
264 0.347 0.153 0.165- 34 1.09
265 0.022 0.292 0.477- 35 1.09
266 0.919 0.250 0.464- 35 1.09
267 0.005 0.201 0.403- 35 1.09
268 0.904 0.258 0.201- 36 1.09
269 0.966 0.184 0.136- 36 1.09
270 0.891 0.150 0.224- 36 1.09
271 0.109 0.379 0.601- 37 1.09
272 0.037 0.403 0.697- 37 1.09
273 0.139 0.367 0.726- 37 1.09
274 0.095 0.978 0.381-
275 0.055 0.086 0.412-
276 0.989 0.991 0.420-
277 0.297 0.390 0.629- 38 1.09
278 0.272 0.497 0.648- 38 1.08
279 0.196 0.428 0.597- 38 1.09
280 0.154 0.578 0.801- 39 1.09
281 0.169 0.500 0.709- 39 1.09
282 0.074 0.503 0.777- 39 1.09
283 0.320 0.002 0.667- 40 1.09
284 0.210 0.015 0.663- 40 1.09
285 0.277 0.102 0.641- 40 1.09
286 0.281 0.052 0.269- 41 1.09
287 0.246 0.131 0.186- 41 1.09
288 0.176 0.089 0.274- 41 1.09
289 0.832 0.149 0.586- 42 1.09
290 0.915 0.103 0.519- 42 1.09
291 0.862 0.044 0.610- 42 1.09
292 0.151 0.134 0.931- 43 1.09
293 0.165 0.188 0.818- 43 1.09
294 0.207 0.230 0.928- 43 1.09
295 0.705 0.604 0.418- 44 1.09
296 0.756 0.505 0.406- 44 1.09
297 0.655 0.511 0.460- 44 1.09
298 0.975 0.895 0.672- 45 1.09
299 0.877 0.843 0.678- 45 1.09 95 1.69
300 0.969 0.787 0.643- 45 1.09
301 0.975 0.837 0.862- 46 1.09
302 0.997 0.932 0.925- 46 1.09
303 0.076 0.854 0.913- 46 1.09
304 0.754 0.711 0.834- 47 1.09
305 0.787 0.817 0.840- 47 1.09
306 0.853 0.736 0.885- 47 1.09
307 0.398 0.686 0.763- 48 1.09
308 0.422 0.741 0.873- 48 1.09
309 0.499 0.677 0.816- 48 1.09
310 0.424 0.883 0.046- 49 1.09
311 0.389 0.792 0.108- 49 1.09
312 0.477 0.787 0.030- 49 1.09
313 0.987 0.042 0.535- 50 1.08
314 0.022 0.934 0.501- 50 1.09 57 1.66
315 0.102 0.020 0.520- 50 1.10 57 1.62
316 0.467 0.115 0.912- 51 1.09 71 1.64
317 0.360 0.087 0.897- 51 1.09
318 0.438 0.009 0.900- 51 1.08
319 0.428 0.518 0.309- 52 1.09
320 0.452 0.410 0.316- 52 1.09
321 0.347 0.443 0.307- 52 1.08 62 1.61
LATTYP: Found a simple tetragonal cell.
ALAT = 16.0096390400
C/A-ratio = 0.8517577908
Lattice vectors:
A1 = ( 16.0096390400, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 16.0096390400, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 13.6363347800)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3495.1091
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
position of ions in fractional coordinates (direct lattice)
0.087090710 0.028035690 0.206508440
0.214413750 0.223368980 0.631228180
0.694517800 0.240680580 0.668192420
0.300424980 0.261913090 0.655321910
0.733687140 0.406843560 0.533282240
0.224900720 0.384639170 0.947161290
0.064816590 0.629639450 0.883477990
0.199683290 0.037419730 0.455815520
0.653834240 0.932371150 0.388460460
0.188598790 0.717067180 0.077861510
0.668604230 0.238679020 0.585417740
0.597717320 0.617906860 0.131950990
0.612823980 0.367887910 0.128428210
0.456864900 0.435680860 0.872559700
0.332089270 0.889842230 0.181175910
0.321328330 0.900624510 0.094791130
0.740132430 0.348269500 0.695116180
0.799628680 0.170832380 0.395949630
0.078570250 0.711856700 0.827010200
0.591722590 0.861164950 0.928856210
0.581092980 0.020996740 0.782328680
0.352611970 0.666319630 0.419577390
0.413364410 0.350148330 0.865648250
0.506770470 0.440318070 0.968814100
0.713750770 0.686830790 0.614471840
0.814634810 0.014041570 0.897831060
0.069428080 0.011279580 0.991738580
0.296881570 0.796452890 0.713536220
0.605319030 0.411111620 0.305247130
0.226164390 0.186545870 0.379377910
0.702006770 0.742310400 0.075022160
0.280607560 0.554879480 0.033035420
0.887127490 0.957449950 0.110766950
0.351645380 0.110617120 0.102486510
0.978546280 0.260825380 0.426613980
0.936405960 0.198465420 0.206293740
0.087591340 0.361481430 0.674161090
0.262782420 0.443043410 0.600560010
0.141637890 0.513020550 0.780206280
0.268805930 0.044574760 0.683056180
0.227935320 0.074758820 0.225737570
0.884571280 0.106188970 0.590330520
0.155160690 0.195598280 0.896579710
0.714683390 0.542868870 0.451762190
0.936540040 0.847027500 0.638821760
0.008943380 0.864783810 0.922817680
0.807423170 0.752823660 0.829113120
0.432969310 0.683699270 0.831807580
0.416549930 0.815849380 0.040554810
0.036898970 0.998731390 0.518394890
0.424164090 0.071816110 0.876750330
0.407268420 0.457899990 0.336665380
0.132393310 0.186593070 0.607783100
0.954358150 0.949798530 0.223418850
0.634409720 0.918229470 0.511186090
0.960973190 0.144084110 0.685763180
0.095680590 0.936526070 0.586784060
0.055181660 0.254591560 0.917796210
0.965703520 0.321923110 0.094041640
0.136749730 0.636952580 0.133954700
0.960671420 0.329652160 0.316461110
0.278452170 0.503936480 0.258270620
0.924714530 0.374752920 0.512479210
0.188433770 0.440906900 0.873905010
0.972235830 0.611070720 0.942313040
0.072158880 0.780855520 0.343773000
0.999016500 0.613307210 0.294575530
0.122189690 0.599143870 0.459860030
0.074306420 0.031013890 0.789198100
0.195718220 0.992079900 0.135522920
0.419430880 0.158771100 0.005503750
0.482188190 0.194716370 0.206220010
0.470470140 0.062052010 0.372682720
0.225160830 0.886859540 0.727749240
0.268159740 0.069819370 0.817648850
0.271561170 0.312624350 0.041044860
0.355192160 0.170621340 0.455268500
0.677707660 0.574028170 0.139492020
0.762965820 0.647240830 0.730694710
0.289856180 0.334815720 0.762850110
0.234306090 0.739680240 0.877817550
0.495168130 0.673950230 0.122802440
0.368842390 0.667406490 0.283091880
0.345370580 0.876786460 0.286624820
0.299723660 0.467799230 0.474315000
0.397124840 0.591411520 0.905989520
0.385863560 0.561457290 0.748252310
0.308410550 0.913861310 0.989295800
0.597284850 0.067218700 0.123564920
0.758178370 0.106475600 0.950853880
0.568035560 0.012365870 0.919350590
0.674068740 0.947358080 0.266142460
0.628430820 0.235751920 0.455938860
0.772910700 0.907003740 0.665513970
0.856990980 0.742087110 0.704806180
0.726427540 0.243365420 0.769163860
0.716026700 0.410331010 0.912148410
0.875154620 0.595704170 0.130283370
0.536385440 0.320356200 0.338205890
0.834913580 0.420870280 0.193491900
0.777033640 0.327463900 0.551218880
0.058980320 0.514526190 0.641574400
0.654916300 0.380764020 0.683619050
0.916447880 0.433852860 0.924861140
0.633338520 0.535426230 0.772719280
0.973546030 0.815137080 0.040632380
0.686441130 0.719322260 0.209028370
0.916488370 0.873495560 0.506638780
0.027895840 0.332035830 0.842052060
0.084078240 0.556732900 0.059714150
0.987342220 0.227310700 0.021845320
0.875842950 0.407155040 0.318092890
0.284014320 0.116379770 0.353727270
0.361021900 0.193712240 0.680389520
0.433619950 0.078162370 0.767867310
0.576203220 0.338258370 0.747022680
0.680951170 0.063050710 0.885871340
0.301758110 0.643409660 0.006965400
0.133920360 0.631434210 0.256368420
0.043663450 0.527849090 0.247362370
0.362988170 0.212738640 0.343334260
0.011062230 0.612470350 0.428812050
0.307132960 0.416158580 0.200126250
0.255977760 0.992727970 0.439744060
0.332024330 0.309305310 0.567846050
0.195709520 0.643279170 0.389865790
0.224735630 0.498122170 0.378885370
0.056912390 0.273018010 0.672661410
0.286013780 0.438077990 0.744991770
0.156786550 0.553321320 0.937589160
0.362086820 0.860527870 0.418746120
0.292397440 0.930447670 0.857102790
0.049693660 0.706976850 0.243902330
0.942935330 0.066567400 0.273775470
0.466596450 0.972026660 0.115559140
0.124394400 0.858048900 0.675999150
0.398166210 0.461701470 0.443452910
0.064571770 0.030911460 0.625228890
0.243219390 0.639311580 0.846109800
0.225234010 0.840101670 0.909566090
0.001655810 0.202865670 0.284833390
0.987444340 0.012634560 0.724637820
0.481759300 0.239207420 0.033067130
0.862505130 0.122724020 0.004182680
0.538008890 0.375081560 0.573250390
0.632451920 0.413751920 0.838721140
0.217261360 0.294482790 0.158008860
0.457578460 0.164019500 0.351208140
0.178429540 0.336553960 0.427602910
0.769135090 0.704932010 0.282057680
0.524013370 0.239124110 0.456868300
0.634776480 0.468304630 0.599509040
0.696450240 0.976088010 0.603198850
0.555253490 0.204267000 0.293002080
0.799587210 0.406902490 0.985597880
0.299995170 0.606180960 0.202227350
0.535145520 0.704722720 0.944909940
0.362410350 0.265066090 0.018284910
0.453586490 0.729638870 0.229746360
0.552183890 0.405325470 0.109151350
0.860972970 0.611032630 0.729429690
0.488755370 0.557721070 0.727771100
0.778085930 0.518973290 0.149130910
0.723947240 0.466302170 0.755251580
0.514953180 0.032720420 0.639068960
0.612727720 0.610284550 0.690769890
0.229992470 0.780979510 0.033152770
0.493173780 0.113935160 0.112192730
0.778407630 0.621473130 0.095888770
0.391349710 0.264973080 0.205199550
0.486401340 0.961464590 0.967156280
0.283000610 0.565188710 0.768734920
0.757672890 0.793055290 0.669607840
0.207703880 0.015081710 0.894278110
0.074444670 0.929592930 0.045257190
0.360816920 0.795456610 0.955468660
0.588003040 0.962559040 0.178543910
0.656813400 0.127394290 0.195087200
0.040946260 0.075799420 0.143964490
0.644659850 0.059314590 0.001746400
0.823174210 0.910254290 0.472390660
0.665573230 0.317970830 0.394081910
0.872336060 0.177146310 0.389921740
0.660101450 0.147609770 0.401635290
0.772667530 0.948814520 0.226235980
0.874481200 0.135247070 0.754097180
0.133282610 0.980257810 0.269009370
0.766603180 0.246980810 0.895503300
0.753848820 0.554184170 0.550792500
0.866307800 0.353951230 0.872063510
0.028606660 0.319604560 0.207699040
0.893149660 0.484395050 0.104185340
0.894201780 0.541581880 0.886462370
0.864013770 0.325729700 0.121797580
0.964077590 0.435384590 0.423929830
0.744724120 0.375768370 0.161295190
0.887312410 0.614513510 0.262786930
0.876598330 0.403753900 0.737339240
0.558733150 0.853094880 0.547499690
0.152390400 0.537285310 0.567831640
0.854436370 0.329998130 0.401188760
0.994663300 0.414630370 0.021561230
0.565410890 0.522206260 0.880359110
0.002780360 0.592829390 0.688805320
0.525591990 0.890429710 0.858891040
0.951042820 0.659817710 0.061967050
0.040438840 0.820140800 0.150201110
0.493481670 0.030340750 0.545179420
0.613652530 0.733943210 0.467031270
0.029833630 0.140464650 0.577464220
0.441428390 0.672787200 0.017688550
0.071255980 0.698007550 0.566003310
0.999479960 0.858996350 0.414930910
0.881241680 0.766430160 0.045849240
0.931260690 0.699602880 0.775457830
0.856828900 0.948852160 0.719440760
0.121103680 0.751722120 0.868110810
0.105420620 0.698159130 0.755285220
0.019120930 0.743775360 0.817600550
0.633738040 0.912734680 0.945798890
0.562448810 0.839073480 0.996145610
0.627040970 0.810420040 0.895444230
0.534707970 0.981987170 0.746029360
0.572731250 0.085878290 0.759679540
0.643516270 0.000079160 0.761889430
0.346256050 0.602048160 0.444759250
0.406110500 0.695290580 0.455548210
0.296150960 0.701080310 0.437572090
0.353261580 0.353008780 0.903082200
0.403652760 0.334115860 0.788864910
0.452409370 0.302767800 0.900166600
0.506558210 0.504348570 0.996000030
0.478154380 0.399377030 0.023059050
0.570911000 0.420467090 0.955536430
0.762232050 0.698310780 0.559982890
0.670199780 0.640371870 0.586608780
0.680276390 0.744752370 0.629424030
0.859657880 0.035412260 0.843433360
0.847205200 0.980836040 0.956157100
0.769724450 0.972272790 0.863118620
0.092960310 0.003352300 0.917438080
0.004628530 0.032066490 0.989022800
0.107026690 0.057766200 0.029904690
0.335581540 0.805371610 0.648677370
0.336237180 0.791557250 0.778067640
0.260079970 0.739614560 0.705411400
0.571460610 0.453416580 0.256886760
0.623380830 0.444211240 0.371729920
0.661075040 0.388317250 0.268006430
0.243932180 0.212545390 0.450163890
0.230181030 0.234963760 0.323385050
0.162327770 0.163151940 0.383246300
0.704080060 0.809658740 0.063875850
0.760531690 0.714689870 0.050386040
0.650383110 0.715929680 0.033112260
0.231979090 0.554432050 0.088960930
0.258367370 0.522281290 0.967952370
0.336116070 0.523601800 0.061148070
0.851095420 0.015193520 0.113169940
0.926627550 0.957304970 0.045688830
0.844679130 0.904279450 0.108130340
0.378753240 0.051462390 0.126020890
0.289439120 0.099631780 0.072705000
0.347385070 0.152811630 0.164911890
0.021710450 0.291547420 0.476796390
0.919327060 0.249787180 0.463843220
0.004966640 0.201396140 0.403174620
0.904408810 0.258267540 0.201162350
0.966004940 0.184127070 0.136407190
0.891406260 0.149781820 0.224230290
0.108535980 0.379110180 0.601007680
0.037064640 0.402707790 0.697006690
0.139460130 0.366903420 0.725570500
0.094685410 0.977505080 0.381184610
0.055096220 0.085713020 0.412499290
0.988655290 0.991239320 0.420268240
0.297033130 0.389834450 0.629195480
0.272143830 0.496763110 0.647570770
0.196295250 0.427911690 0.597198880
0.154378400 0.577543710 0.800699640
0.169003310 0.500191110 0.708615110
0.074363770 0.503125660 0.777002670
0.320122030 0.001930230 0.667111150
0.209803860 0.015263310 0.662982080
0.276873040 0.101908190 0.641033910
0.280540830 0.052094740 0.268792420
0.246210920 0.131083950 0.186352340
0.175749650 0.088976960 0.274361220
0.831964220 0.149230690 0.586215340
0.915392430 0.103198060 0.519211840
0.862024570 0.044188890 0.610381780
0.151006420 0.134302270 0.930995660
0.165288020 0.188114990 0.818024920
0.207165810 0.230222650 0.928364730
0.705212800 0.603737840 0.417733020
0.755684240 0.505200580 0.405752150
0.654701870 0.511446640 0.459842860
0.975043030 0.895476080 0.671972650
0.877358570 0.843087110 0.677702160
0.968856740 0.787174310 0.643385170
0.974906680 0.837314360 0.861596600
0.996772050 0.931696150 0.925481420
0.075673770 0.854117930 0.913073330
0.753697950 0.711418160 0.833999550
0.787340560 0.817123250 0.839967500
0.852787420 0.736052590 0.885444670
0.398009680 0.686229860 0.763297640
0.422314130 0.740865380 0.873243280
0.499375950 0.677483670 0.815857350
0.423952440 0.883329830 0.045998170
0.388742340 0.792051750 0.107938830
0.477423500 0.786980940 0.029566430
0.986943250 0.042232800 0.535102290
0.022267530 0.933785760 0.500525680
0.101983100 0.019863550 0.519674630
0.466968820 0.115217170 0.912095320
0.360215980 0.086860460 0.897397240
0.438382840 0.009057680 0.899630950
0.427682620 0.518331630 0.308559780
0.452081900 0.410016700 0.315933470
0.346567100 0.442527160 0.307121580
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
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----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.062462370 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.062462370 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.073333489 0.000000000 0.000000000 1.000000000
Length of vectors
0.062462370 0.062462370 0.073333489
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 753
number of dos NEDOS = 301 number of ions NIONS = 321
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 448000
max r-space proj IRMAX = 1462 max aug-charges IRDMAX= 4485
dimension x,y,z NGX = 80 NGY = 80 NGZ = 70
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 140
support grid NGXF= 160 NGYF= 160 NGZF= 140
ions per type = 52 56 108 105
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.53 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.61, 16.61, 17.07 a.u.
SYSTEM = KC4P V1 structure opt. pos. optical spec
POSCAR = KC4P V1 structure opt. pos. optical spec
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 26.11 26.11 22.24*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.586E-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 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1185.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.33E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.89 73.48
Fermi-wavevector in a.u.,A,eV,Ry = 1.141548 2.157212 17.730173 1.303131
Thomas-Fermi vector in A = 2.278248
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 160
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3495.11
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.08709071 0.02803569 0.20650844
0.21441375 0.22336898 0.63122818
0.69451780 0.24068058 0.66819242
0.30042498 0.26191309 0.65532191
0.73368714 0.40684356 0.53328224
0.22490072 0.38463917 0.94716129
0.06481659 0.62963945 0.88347799
0.19968329 0.03741973 0.45581552
0.65383424 0.93237115 0.38846046
0.18859879 0.71706718 0.07786151
0.66860423 0.23867902 0.58541774
0.59771732 0.61790686 0.13195099
0.61282398 0.36788791 0.12842821
0.45686490 0.43568086 0.87255970
0.33208927 0.88984223 0.18117591
0.32132833 0.90062451 0.09479113
0.74013243 0.34826950 0.69511618
0.79962868 0.17083238 0.39594963
0.07857025 0.71185670 0.82701020
0.59172259 0.86116495 0.92885621
0.58109298 0.02099674 0.78232868
0.35261197 0.66631963 0.41957739
0.41336441 0.35014833 0.86564825
0.50677047 0.44031807 0.96881410
0.71375077 0.68683079 0.61447184
0.81463481 0.01404157 0.89783106
0.06942808 0.01127958 0.99173858
0.29688157 0.79645289 0.71353622
0.60531903 0.41111162 0.30524713
0.22616439 0.18654587 0.37937791
0.70200677 0.74231040 0.07502216
0.28060756 0.55487948 0.03303542
0.88712749 0.95744995 0.11076695
0.35164538 0.11061712 0.10248651
0.97854628 0.26082538 0.42661398
0.93640596 0.19846542 0.20629374
0.08759134 0.36148143 0.67416109
0.26278242 0.44304341 0.60056001
0.14163789 0.51302055 0.78020628
0.26880593 0.04457476 0.68305618
0.22793532 0.07475882 0.22573757
0.88457128 0.10618897 0.59033052
0.15516069 0.19559828 0.89657971
0.71468339 0.54286887 0.45176219
0.93654004 0.84702750 0.63882176
0.00894338 0.86478381 0.92281768
0.80742317 0.75282366 0.82911312
0.43296931 0.68369927 0.83180758
0.41654993 0.81584938 0.04055481
0.03689897 0.99873139 0.51839489
0.42416409 0.07181611 0.87675033
0.40726842 0.45789999 0.33666538
0.13239331 0.18659307 0.60778310
0.95435815 0.94979853 0.22341885
0.63440972 0.91822947 0.51118609
0.96097319 0.14408411 0.68576318
0.09568059 0.93652607 0.58678406
0.05518166 0.25459156 0.91779621
0.96570352 0.32192311 0.09404164
0.13674973 0.63695258 0.13395470
0.96067142 0.32965216 0.31646111
0.27845217 0.50393648 0.25827062
0.92471453 0.37475292 0.51247921
0.18843377 0.44090690 0.87390501
0.97223583 0.61107072 0.94231304
0.07215888 0.78085552 0.34377300
0.99901650 0.61330721 0.29457553
0.12218969 0.59914387 0.45986003
0.07430642 0.03101389 0.78919810
0.19571822 0.99207990 0.13552292
0.41943088 0.15877110 0.00550375
0.48218819 0.19471637 0.20622001
0.47047014 0.06205201 0.37268272
0.22516083 0.88685954 0.72774924
0.26815974 0.06981937 0.81764885
0.27156117 0.31262435 0.04104486
0.35519216 0.17062134 0.45526850
0.67770766 0.57402817 0.13949202
0.76296582 0.64724083 0.73069471
0.28985618 0.33481572 0.76285011
0.23430609 0.73968024 0.87781755
0.49516813 0.67395023 0.12280244
0.36884239 0.66740649 0.28309188
0.34537058 0.87678646 0.28662482
0.29972366 0.46779923 0.47431500
0.39712484 0.59141152 0.90598952
0.38586356 0.56145729 0.74825231
0.30841055 0.91386131 0.98929580
0.59728485 0.06721870 0.12356492
0.75817837 0.10647560 0.95085388
0.56803556 0.01236587 0.91935059
0.67406874 0.94735808 0.26614246
0.62843082 0.23575192 0.45593886
0.77291070 0.90700374 0.66551397
0.85699098 0.74208711 0.70480618
0.72642754 0.24336542 0.76916386
0.71602670 0.41033101 0.91214841
0.87515462 0.59570417 0.13028337
0.53638544 0.32035620 0.33820589
0.83491358 0.42087028 0.19349190
0.77703364 0.32746390 0.55121888
0.05898032 0.51452619 0.64157440
0.65491630 0.38076402 0.68361905
0.91644788 0.43385286 0.92486114
0.63333852 0.53542623 0.77271928
0.97354603 0.81513708 0.04063238
0.68644113 0.71932226 0.20902837
0.91648837 0.87349556 0.50663878
0.02789584 0.33203583 0.84205206
0.08407824 0.55673290 0.05971415
0.98734222 0.22731070 0.02184532
0.87584295 0.40715504 0.31809289
0.28401432 0.11637977 0.35372727
0.36102190 0.19371224 0.68038952
0.43361995 0.07816237 0.76786731
0.57620322 0.33825837 0.74702268
0.68095117 0.06305071 0.88587134
0.30175811 0.64340966 0.00696540
0.13392036 0.63143421 0.25636842
0.04366345 0.52784909 0.24736237
0.36298817 0.21273864 0.34333426
0.01106223 0.61247035 0.42881205
0.30713296 0.41615858 0.20012625
0.25597776 0.99272797 0.43974406
0.33202433 0.30930531 0.56784605
0.19570952 0.64327917 0.38986579
0.22473563 0.49812217 0.37888537
0.05691239 0.27301801 0.67266141
0.28601378 0.43807799 0.74499177
0.15678655 0.55332132 0.93758916
0.36208682 0.86052787 0.41874612
0.29239744 0.93044767 0.85710279
0.04969366 0.70697685 0.24390233
0.94293533 0.06656740 0.27377547
0.46659645 0.97202666 0.11555914
0.12439440 0.85804890 0.67599915
0.39816621 0.46170147 0.44345291
0.06457177 0.03091146 0.62522889
0.24321939 0.63931158 0.84610980
0.22523401 0.84010167 0.90956609
0.00165581 0.20286567 0.28483339
0.98744434 0.01263456 0.72463782
0.48175930 0.23920742 0.03306713
0.86250513 0.12272402 0.00418268
0.53800889 0.37508156 0.57325039
0.63245192 0.41375192 0.83872114
0.21726136 0.29448279 0.15800886
0.45757846 0.16401950 0.35120814
0.17842954 0.33655396 0.42760291
0.76913509 0.70493201 0.28205768
0.52401337 0.23912411 0.45686830
0.63477648 0.46830463 0.59950904
0.69645024 0.97608801 0.60319885
0.55525349 0.20426700 0.29300208
0.79958721 0.40690249 0.98559788
0.29999517 0.60618096 0.20222735
0.53514552 0.70472272 0.94490994
0.36241035 0.26506609 0.01828491
0.45358649 0.72963887 0.22974636
0.55218389 0.40532547 0.10915135
0.86097297 0.61103263 0.72942969
0.48875537 0.55772107 0.72777110
0.77808593 0.51897329 0.14913091
0.72394724 0.46630217 0.75525158
0.51495318 0.03272042 0.63906896
0.61272772 0.61028455 0.69076989
0.22999247 0.78097951 0.03315277
0.49317378 0.11393516 0.11219273
0.77840763 0.62147313 0.09588877
0.39134971 0.26497308 0.20519955
0.48640134 0.96146459 0.96715628
0.28300061 0.56518871 0.76873492
0.75767289 0.79305529 0.66960784
0.20770388 0.01508171 0.89427811
0.07444467 0.92959293 0.04525719
0.36081692 0.79545661 0.95546866
0.58800304 0.96255904 0.17854391
0.65681340 0.12739429 0.19508720
0.04094626 0.07579942 0.14396449
0.64465985 0.05931459 0.00174640
0.82317421 0.91025429 0.47239066
0.66557323 0.31797083 0.39408191
0.87233606 0.17714631 0.38992174
0.66010145 0.14760977 0.40163529
0.77266753 0.94881452 0.22623598
0.87448120 0.13524707 0.75409718
0.13328261 0.98025781 0.26900937
0.76660318 0.24698081 0.89550330
0.75384882 0.55418417 0.55079250
0.86630780 0.35395123 0.87206351
0.02860666 0.31960456 0.20769904
0.89314966 0.48439505 0.10418534
0.89420178 0.54158188 0.88646237
0.86401377 0.32572970 0.12179758
0.96407759 0.43538459 0.42392983
0.74472412 0.37576837 0.16129519
0.88731241 0.61451351 0.26278693
0.87659833 0.40375390 0.73733924
0.55873315 0.85309488 0.54749969
0.15239040 0.53728531 0.56783164
0.85443637 0.32999813 0.40118876
0.99466330 0.41463037 0.02156123
0.56541089 0.52220626 0.88035911
0.00278036 0.59282939 0.68880532
0.52559199 0.89042971 0.85889104
0.95104282 0.65981771 0.06196705
0.04043884 0.82014080 0.15020111
0.49348167 0.03034075 0.54517942
0.61365253 0.73394321 0.46703127
0.02983363 0.14046465 0.57746422
0.44142839 0.67278720 0.01768855
0.07125598 0.69800755 0.56600331
0.99947996 0.85899635 0.41493091
0.88124168 0.76643016 0.04584924
0.93126069 0.69960288 0.77545783
0.85682890 0.94885216 0.71944076
0.12110368 0.75172212 0.86811081
0.10542062 0.69815913 0.75528522
0.01912093 0.74377536 0.81760055
0.63373804 0.91273468 0.94579889
0.56244881 0.83907348 0.99614561
0.62704097 0.81042004 0.89544423
0.53470797 0.98198717 0.74602936
0.57273125 0.08587829 0.75967954
0.64351627 0.00007916 0.76188943
0.34625605 0.60204816 0.44475925
0.40611050 0.69529058 0.45554821
0.29615096 0.70108031 0.43757209
0.35326158 0.35300878 0.90308220
0.40365276 0.33411586 0.78886491
0.45240937 0.30276780 0.90016660
0.50655821 0.50434857 0.99600003
0.47815438 0.39937703 0.02305905
0.57091100 0.42046709 0.95553643
0.76223205 0.69831078 0.55998289
0.67019978 0.64037187 0.58660878
0.68027639 0.74475237 0.62942403
0.85965788 0.03541226 0.84343336
0.84720520 0.98083604 0.95615710
0.76972445 0.97227279 0.86311862
0.09296031 0.00335230 0.91743808
0.00462853 0.03206649 0.98902280
0.10702669 0.05776620 0.02990469
0.33558154 0.80537161 0.64867737
0.33623718 0.79155725 0.77806764
0.26007997 0.73961456 0.70541140
0.57146061 0.45341658 0.25688676
0.62338083 0.44421124 0.37172992
0.66107504 0.38831725 0.26800643
0.24393218 0.21254539 0.45016389
0.23018103 0.23496376 0.32338505
0.16232777 0.16315194 0.38324630
0.70408006 0.80965874 0.06387585
0.76053169 0.71468987 0.05038604
0.65038311 0.71592968 0.03311226
0.23197909 0.55443205 0.08896093
0.25836737 0.52228129 0.96795237
0.33611607 0.52360180 0.06114807
0.85109542 0.01519352 0.11316994
0.92662755 0.95730497 0.04568883
0.84467913 0.90427945 0.10813034
0.37875324 0.05146239 0.12602089
0.28943912 0.09963178 0.07270500
0.34738507 0.15281163 0.16491189
0.02171045 0.29154742 0.47679639
0.91932706 0.24978718 0.46384322
0.00496664 0.20139614 0.40317462
0.90440881 0.25826754 0.20116235
0.96600494 0.18412707 0.13640719
0.89140626 0.14978182 0.22423029
0.10853598 0.37911018 0.60100768
0.03706464 0.40270779 0.69700669
0.13946013 0.36690342 0.72557050
0.09468541 0.97750508 0.38118461
0.05509622 0.08571302 0.41249929
0.98865529 0.99123932 0.42026824
0.29703313 0.38983445 0.62919548
0.27214383 0.49676311 0.64757077
0.19629525 0.42791169 0.59719888
0.15437840 0.57754371 0.80069964
0.16900331 0.50019111 0.70861511
0.07436377 0.50312566 0.77700267
0.32012203 0.00193023 0.66711115
0.20980386 0.01526331 0.66298208
0.27687304 0.10190819 0.64103391
0.28054083 0.05209474 0.26879242
0.24621092 0.13108395 0.18635234
0.17574965 0.08897696 0.27436122
0.83196422 0.14923069 0.58621534
0.91539243 0.10319806 0.51921184
0.86202457 0.04418889 0.61038178
0.15100642 0.13430227 0.93099566
0.16528802 0.18811499 0.81802492
0.20716581 0.23022265 0.92836473
0.70521280 0.60373784 0.41773302
0.75568424 0.50520058 0.40575215
0.65470187 0.51144664 0.45984286
0.97504303 0.89547608 0.67197265
0.87735857 0.84308711 0.67770216
0.96885674 0.78717431 0.64338517
0.97490668 0.83731436 0.86159660
0.99677205 0.93169615 0.92548142
0.07567377 0.85411793 0.91307333
0.75369795 0.71141816 0.83399955
0.78734056 0.81712325 0.83996750
0.85278742 0.73605259 0.88544467
0.39800968 0.68622986 0.76329764
0.42231413 0.74086538 0.87324328
0.49937595 0.67748367 0.81585735
0.42395244 0.88332983 0.04599817
0.38874234 0.79205175 0.10793883
0.47742350 0.78698094 0.02956643
0.98694325 0.04223280 0.53510229
0.02226753 0.93378576 0.50052568
0.10198310 0.01986355 0.51967463
0.46696882 0.11521717 0.91209532
0.36021598 0.08686046 0.89739724
0.43838284 0.00905768 0.89963095
0.42768262 0.51833163 0.30855978
0.45208190 0.41001670 0.31593347
0.34656710 0.44252716 0.30712158
position of ions in cartesian coordinates (Angst):
1.39429083 0.44884128 2.81601822
3.43268674 3.57605674 8.60763879
11.11897928 3.85320921 9.11169554
4.80969549 4.19313403 8.93618895
11.74606628 6.51341854 7.27201516
3.60057935 6.15793427 12.91580844
1.03769021 10.08030032 12.04740164
3.19685740 0.59907637 6.21565303
10.46765017 14.92692556 5.29717688
3.01939855 11.47998672 1.06174562
10.70411238 3.82116496 7.98295229
9.56923854 9.89246579 1.79932787
9.81109071 5.88975265 1.75129007
7.31424214 6.97509331 11.89851618
5.31662934 14.24605290 2.47057536
5.14435058 14.41867332 1.29260358
11.84925305 5.57566898 9.47883694
12.80176653 2.73496474 5.39930171
1.25788134 11.39656882 11.27738795
9.47326508 13.78694000 12.66619424
9.30308886 0.33615023 10.66809579
5.64519036 10.66753676 5.72149776
6.61781500 5.60574837 11.80426934
8.11321230 7.04933336 13.21107341
11.42689219 10.99591303 8.37914372
13.04200926 0.22480047 12.24312491
1.11151850 0.18058200 13.52367929
4.75296677 12.75092328 9.73001877
9.69093917 6.58174864 4.16245206
3.62081025 2.98653204 5.17332419
11.23887499 11.88412156 1.02302729
4.49242575 8.88342019 0.45048205
14.20259090 15.32842810 1.51045521
5.62971560 1.77094016 1.39754036
15.66617273 4.17572019 5.81745105
14.99152141 3.17735974 2.81309050
1.40230574 5.78718721 9.19308632
4.20705169 7.09296507 8.18943735
2.26757149 8.21327383 10.63915403
4.30348591 0.71362582 9.31438274
3.64916220 1.19686172 3.07823308
14.16166690 1.70004708 8.04994460
2.48406664 3.13145786 12.22606108
11.44182310 8.69113465 6.16038046
14.99366799 13.56060453 8.71118738
0.14318029 13.84487665 12.58385083
12.92655350 12.05243506 11.30606407
6.93168237 10.94577852 11.34280663
6.66881402 13.06145408 0.55301897
0.59073919 15.98932905 7.06900627
6.79071397 1.14975000 11.95566102
6.52022040 7.33081356 4.59088183
2.11956910 2.98728770 8.28793383
15.27892950 15.20593163 3.04661423
10.15667062 14.70052237 6.97070466
15.38483390 2.30673459 9.35129630
1.53181171 14.99344433 8.00158389
0.88343846 4.07591898 12.51537638
15.46056477 5.15387279 1.28238329
2.18931382 10.19738089 1.82665113
15.38000267 5.27761209 4.31536964
4.45791873 8.06784114 3.52186464
14.80434584 5.99965898 6.98833808
3.01675664 7.05876032 11.91686128
15.56514470 9.78302166 12.84969608
1.15523762 12.50121502 4.68780372
15.99389356 9.81882705 4.01693055
1.95621283 9.59207709 6.27080532
1.18961896 0.49652118 10.76176950
3.13337806 15.88284110 1.84803591
6.71493699 2.54186800 0.07505098
7.71965887 3.11733880 2.81208509
7.53205712 0.99343028 5.08202634
3.60474361 14.19830111 9.92383227
4.29314064 1.11778291 11.14973345
4.34759631 5.00500300 0.55970145
5.68649827 2.73158607 6.20819368
10.84985501 9.18998380 1.90215988
12.21480738 10.36209206 9.96399769
4.64049282 5.36027882 10.40247949
3.75115593 11.84201365 11.97021399
7.92746303 10.78969991 1.67457518
5.90503353 10.68493700 3.86033565
5.52925832 14.03703474 3.90851200
4.79846761 7.48929682 6.46791813
6.35782534 9.46828496 12.35437640
6.17753631 8.98872855 10.20341900
4.93754158 14.63058971 13.49036873
9.56231485 1.07614712 1.68497262
12.13816203 1.70463592 12.96616183
9.09404428 0.19797312 12.53657243
10.79159722 15.16686090 3.62920768
10.06095059 3.77430314 6.21733493
12.37402132 14.52080249 9.07517130
13.72011625 11.88054677 9.61097303
11.62984270 3.89619253 10.48857590
11.46332901 6.56925136 12.43836109
14.01090957 9.53700874 1.77658765
8.58733728 5.12878713 4.61188874
13.36666505 6.73798127 2.63852033
12.44002810 5.24257884 7.51660518
0.94425363 8.23737858 8.74872330
10.48497356 6.09589452 9.32205823
14.67199976 6.94582769 12.61171613
10.13952110 8.57198067 10.53705879
15.58612053 13.05005042 0.55407674
10.98967471 11.51608974 2.85038083
14.67264799 13.98434862 6.90869602
0.44660233 5.31577379 11.48250379
1.34606227 8.91309277 0.81428214
15.80699255 3.63916226 0.29789010
14.02192949 6.51840522 4.33762114
4.54696675 1.86319811 4.82354347
5.77983030 3.10126304 9.27801928
6.94209888 1.25135133 10.47089571
9.22480557 5.41539441 10.18665135
10.90178244 1.00941911 12.08003816
4.83103842 10.30075641 0.09498253
2.14401662 10.10903378 3.49592560
0.69903607 8.45067340 3.37311609
5.81130958 3.40586884 4.68182091
0.17710231 9.80542923 5.84742467
4.91708783 6.66254865 2.72898854
4.09811154 15.89321646 5.99649722
5.31558968 4.95186637 7.74333884
3.13323877 10.29866731 5.31634043
3.59793632 7.97475614 5.16660775
0.91114682 4.37091979 9.17263618
4.57897738 7.01347049 10.15895718
2.51009607 8.85847461 12.78527967
5.79687929 13.77674058 5.71016228
4.68117747 14.89613134 11.68774059
0.79557756 11.31844418 3.32593383
15.09605427 1.06572005 3.73329396
7.47004074 15.56179596 1.57580312
1.99150944 13.73705317 9.21815072
6.37449730 7.39167388 6.04707234
1.03377073 0.49488132 8.52583046
3.89385464 10.23514763 11.53783649
3.60591520 13.44972449 12.40314771
0.02650892 3.24780615 3.88408346
15.80862746 0.20227475 9.88140391
7.71279250 3.82962445 0.45091445
13.80839580 1.96476726 0.05703642
8.61332813 6.00492039 7.81703423
10.12532695 6.62401889 11.43708225
3.47827595 4.71456317 2.15466171
7.32566598 2.62589299 4.78919177
2.85659253 5.38810742 5.83093643
12.31357516 11.28570703 3.84623295
8.38926491 3.82829069 6.23000909
10.16254232 7.49738809 8.17510597
11.14991695 15.62681671 8.22542146
8.88940795 3.27024094 3.99547445
12.80110261 6.51436199 13.43994265
4.80281439 9.70473836 2.75763985
8.56748661 11.28235637 12.88510828
5.80205889 4.24361242 0.24933915
7.26175598 11.68125494 3.13289828
8.84026476 6.48911447 1.48842435
13.78386647 9.78241185 9.94674745
7.82479705 8.92891302 9.92413036
12.45687488 8.30857504 2.03359901
11.59013400 7.46532943 10.29886339
8.24421453 0.52384211 8.71455829
9.80954963 9.77043536 9.41956948
3.68209643 12.50320005 0.45208227
7.89553420 1.82406079 1.52989763
12.46202518 9.94956048 1.30757137
6.26536760 4.24212337 2.79816976
7.78710988 15.39270104 13.18846682
4.53073761 9.04846724 10.48272673
12.13006948 12.69652893 9.13099668
3.32526415 0.24145273 12.19467569
1.19183230 14.88244726 0.61714219
5.77654865 12.73497320 13.02909052
9.41371642 15.41022279 2.43468453
10.51534545 2.03953660 2.66027437
0.65553484 1.21352135 1.96314798
10.32077150 0.94960518 0.02381450
13.17872197 14.57284262 6.44167719
10.65558717 5.09059821 5.37383286
13.96578544 2.83604848 5.31710338
10.56798594 2.36317914 5.47683327
12.37012825 15.19017798 3.08502956
14.00012836 2.16525677 10.28312160
2.13380648 15.69357370 3.66830183
12.27304020 3.95407362 12.21138280
12.06884750 8.87228852 7.51079092
13.86927518 5.66663143 11.89174997
0.45798230 5.11675364 2.83225364
14.29900367 7.75498990 1.42070618
14.31584773 8.67053041 12.08809765
13.83254858 5.21481492 1.66087258
15.43453422 6.97035013 5.78084909
11.92276435 6.01591597 2.19947521
14.20555140 9.83813948 3.58345055
14.03402285 6.46395420 10.05460472
8.94511605 13.65774110 7.46588906
2.43971530 8.60174387 7.74314234
13.67921787 5.28315095 5.47074424
15.92420040 6.63808256 0.29401615
9.05202426 8.36033373 12.00487155
0.04451256 9.49098455 9.39277994
8.41453804 14.25545825 11.71212576
15.22585226 10.56344337 0.84500344
0.64741123 13.13015817 2.04819262
7.90046341 0.48574446 7.43424909
9.82435550 11.75016587 6.36859475
0.47762565 2.24878834 7.87449543
7.06710919 10.77108022 0.24120699
1.14078252 11.17484892 7.71821062
16.00131339 13.75222150 5.65813680
14.10836120 12.27027021 0.62521559
14.90914750 11.20038958 10.57440258
13.71752141 15.19078058 9.81053506
1.93882620 12.03479980 11.83784963
1.68774607 11.17727566 10.29932211
0.30611919 11.90757504 11.14907482
10.14591727 14.61255277 12.89723030
9.00460243 13.43326354 13.58377503
10.03869959 12.97453231 12.21057730
8.56048159 15.72126013 10.17310611
9.16922058 1.37488042 10.35924453
10.30246320 0.00126732 10.38937933
5.54343438 9.63857373 6.06488603
6.50168252 11.13135121 6.21200790
4.74126997 11.22404270 5.96687951
5.65559038 5.65154315 12.31473121
6.46233499 5.34907432 10.75722601
7.24291071 4.84720319 12.27497312
8.10981409 8.07443856 13.58178985
7.65507903 6.39388209 0.31444093
9.14007903 6.73152634 13.03001465
12.20305999 11.17970353 7.63611416
10.72965656 10.25212249 7.99919371
10.89097945 11.92321662 8.58303679
13.76281236 0.56693750 11.50133966
13.56344944 15.70283096 13.03847832
12.32301060 15.56573642 11.76977446
1.48826101 0.05366911 12.51049280
0.07410109 0.51337293 13.48664601
1.71345867 0.92481601 0.40779036
5.37253932 12.89370877 8.84558178
5.38303588 12.67254585 10.60999082
4.16378644 11.84096213 9.61922601
9.14887809 7.25903578 3.50299386
9.98010207 7.11166161 5.06903364
10.58357277 6.21681901 3.65462540
3.90526615 3.40277497 6.13858551
3.68511520 3.76168499 4.40978680
2.59880900 2.61200367 5.22607485
11.27206762 12.96234417 0.87103247
12.17583784 11.44192684 0.68708091
10.41239883 11.46177575 0.45152986
3.71390150 8.87625699 1.21310102
4.13636833 8.36153493 13.19932257
5.38109696 8.38267582 0.83383555
13.62573046 0.24324277 1.54322319
14.83497260 15.32610702 0.62302818
13.52300798 14.47718759 1.47450152
6.06370266 0.82389429 1.71846305
4.63381584 1.59506883 0.99142972
5.56150958 2.44645904 2.24879374
0.34757647 4.66756896 6.50175520
14.71809439 3.99900259 6.32512143
0.07951411 3.22427951 5.49782409
14.47925859 4.13477009 2.74311715
15.46539040 2.94780793 1.86009411
14.27109246 2.39795287 3.05767930
1.73762186 6.06941714 8.19554193
0.59339151 6.44720636 9.50461657
2.23270634 5.87399132 9.89412224
1.51587924 15.64950349 5.19796095
0.88207059 1.37223451 5.62497841
15.82801433 15.86938372 5.73091842
4.75539319 6.24110883 8.57992021
4.35692449 7.95299808 8.83049181
3.14261610 6.85071170 8.14360386
2.47154246 9.24626633 10.91860835
2.70568199 8.00787912 9.66291287
1.19053712 8.05486021 10.59546853
5.12503815 0.03090229 9.09695098
3.35888407 0.24436008 9.04064560
4.43263743 1.63151334 8.74135300
4.49135742 0.83401798 3.66534343
3.94174796 2.09860672 2.54116290
2.81368846 1.42448901 3.74128145
13.31944686 2.38912948 7.99382863
14.65510238 1.65216369 7.08014647
13.80070221 0.70744818 8.32337030
2.41755828 2.15013086 12.69536850
2.64620154 3.01165309 11.15486167
3.31664984 3.68578153 12.65949226
11.29020237 9.66562489 5.69634731
12.09823191 8.08807893 5.53297216
10.48154062 8.18807609 6.27057119
15.61008696 14.33624881 9.16324402
14.04619401 13.49752031 9.24137353
15.51104669 12.60237656 8.77341557
15.60790404 13.40510067 11.74901968
15.95796073 14.91611906 12.62017448
1.21150974 13.67411976 12.45097361
12.06643212 11.38954795 11.37269707
12.60503817 13.08184828 11.45407803
13.65281877 11.78393628 12.07421995
6.37199131 10.98629236 10.40858216
6.76109678 11.86098731 11.90783771
7.99482870 10.84626901 11.12530396
6.78732553 14.14179173 0.62724645
6.22362454 12.68046262 1.47189002
7.64337790 12.59928078 0.40317774
15.80060519 0.67613188 7.29683397
0.35649512 14.94957296 6.82533574
1.63271262 0.31800827 7.08645723
7.47600225 1.84458530 12.43763713
5.76692782 1.39060461 12.23720920
7.01835103 0.14501019 12.26766881
6.84704437 8.29830230 4.20762446
7.23766804 6.56421937 4.30817457
5.54841417 7.08470010 4.18801268
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 63589
maximum and minimum number of plane-waves per node : 63589 63589
maximum number of plane-waves: 63589
maximum index in each direction:
IXMAX= 26 IYMAX= 26 IZMAX= 22
IXMIN= -26 IYMIN= -26 IZMIN= -22
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 108 to avoid them
WARNING: aliasing errors must be expected set NGY to 108 to avoid them
WARNING: aliasing errors must be expected set NGZ to 90 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1257981. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 31102. kBytes
fftplans : 123692. kBytes
grid : 278937. kBytes
one-center: 986. kBytes
wavefun : 793264. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 53 NGY = 53 NGZ = 45
(NGX =160 NGY =160 NGZ =140)
gives a total of 126405 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1185.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1387
Maximum index for augmentation-charges 4172 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.117
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) : 0.6174857E+04 (-0.5021346E+05)
number of electron 1185.0000000 magnetization
augmentation part 1185.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -28572.19959390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3399.45402711
PAW double counting = 48229.49557514 -47469.06949424
entropy T*S EENTRO = 0.03635900
eigenvalues EBANDS = -1315.72004580
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6174.85726502 eV
energy without entropy = 6174.82090602 energy(sigma->0) = 6174.84514535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) :-0.7310459E+04 (-0.6940963E+04)
number of electron 1185.0000000 magnetization
augmentation part 1185.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -28572.19959390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3399.45402711
PAW double counting = 48229.49557514 -47469.06949424
entropy T*S EENTRO = -0.06676797
eigenvalues EBANDS = -8626.07614084
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135.60195700 eV
energy without entropy = -1135.53518903 energy(sigma->0) = -1135.57970101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) :-0.7328808E+03 (-0.7115062E+03)
number of electron 1185.0000000 magnetization
augmentation part 1185.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -28572.19959390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3399.45402711
PAW double counting = 48229.49557514 -47469.06949424
entropy T*S EENTRO = -0.04194356
eigenvalues EBANDS = -9358.98172886
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1868.48272060 eV
energy without entropy = -1868.44077704 energy(sigma->0) = -1868.46873942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.2210762E+02 (-0.2197445E+02)
number of electron 1185.0000000 magnetization
augmentation part 1185.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -28572.19959390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3399.45402711
PAW double counting = 48229.49557514 -47469.06949424
entropy T*S EENTRO = -0.02983969
eigenvalues EBANDS = -9381.10144808
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1890.59033595 eV
energy without entropy = -1890.56049627 energy(sigma->0) = -1890.58038939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1796
total energy-change (2. order) :-0.5454334E+00 (-0.5441814E+00)
number of electron 1185.0000091 magnetization
augmentation part 76.9504254 magnetization
Broyden mixing:
rms(total) = 0.99931E+01 rms(broyden)= 0.99838E+01
rms(prec ) = 0.11767E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -28572.19959390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3399.45402711
PAW double counting = 48229.49557514 -47469.06949424
entropy T*S EENTRO = -0.03225823
eigenvalues EBANDS = -9381.64446290
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1891.13576931 eV
energy without entropy = -1891.10351108 energy(sigma->0) = -1891.12501657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1652
total energy-change (2. order) : 0.1157178E+03 (-0.1098547E+03)
number of electron 1185.0000243 magnetization
augmentation part 49.4724090 magnetization
Broyden mixing:
rms(total) = 0.95011E+01 rms(broyden)= 0.94881E+01
rms(prec ) = 0.12371E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5279
0.5279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30789.55996777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3537.45523403
PAW double counting = 68567.81370843 -67832.34818154
entropy T*S EENTRO = 0.00536047
eigenvalues EBANDS = -7161.64451648
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1775.41792516 eV
energy without entropy = -1775.42328563 energy(sigma->0) = -1775.41971198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2036
total energy-change (2. order) : 0.7167940E+02 (-0.2065426E+02)
number of electron 1185.0000129 magnetization
augmentation part 56.4908163 magnetization
Broyden mixing:
rms(total) = 0.65934E+01 rms(broyden)= 0.65804E+01
rms(prec ) = 0.85865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5380
0.7491 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30571.30983916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3523.64157987
PAW double counting = 75295.51066794 -74552.53570787
entropy T*S EENTRO = 0.00006246
eigenvalues EBANDS = -7301.90572153
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1703.73852057 eV
energy without entropy = -1703.73858303 energy(sigma->0) = -1703.73854139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) : 0.2920734E+02 (-0.1231009E+02)
number of electron 1184.9999992 magnetization
augmentation part 59.6243237 magnetization
Broyden mixing:
rms(total) = 0.51604E+01 rms(broyden)= 0.51492E+01
rms(prec ) = 0.64658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5472
0.9772 0.3321 0.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30512.97283835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3525.17556278
PAW double counting = 82114.66625946 -81368.52152606
entropy T*S EENTRO = 0.10562221
eigenvalues EBANDS = -7335.84469365
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1674.53117590 eV
energy without entropy = -1674.63679811 energy(sigma->0) = -1674.56638330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2036
total energy-change (2. order) : 0.2124637E+02 (-0.7147052E+01)
number of electron 1185.0000159 magnetization
augmentation part 58.2608578 magnetization
Broyden mixing:
rms(total) = 0.44910E+01 rms(broyden)= 0.44806E+01
rms(prec ) = 0.56228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5423
1.1568 0.4900 0.2612 0.2612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30627.08401280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3532.57831699
PAW double counting = 87298.70913447 -86552.08146955
entropy T*S EENTRO = -0.03004281
eigenvalues EBANDS = -7208.23716863
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1653.28480461 eV
energy without entropy = -1653.25476180 energy(sigma->0) = -1653.27479034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1844
total energy-change (2. order) : 0.8289943E+00 (-0.4108079E+01)
number of electron 1185.0000258 magnetization
augmentation part 57.3663287 magnetization
Broyden mixing:
rms(total) = 0.42343E+01 rms(broyden)= 0.42236E+01
rms(prec ) = 0.52573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5345
1.3679 0.5474 0.2855 0.2855 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30713.85783980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.45829714
PAW double counting = 90927.21821266 -90180.19760248
entropy T*S EENTRO = 0.08968459
eigenvalues EBANDS = -7127.02700010
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1652.45581029 eV
energy without entropy = -1652.54549488 energy(sigma->0) = -1652.48570515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2012
total energy-change (2. order) : 0.8556023E+01 (-0.3124372E+01)
number of electron 1185.0000041 magnetization
augmentation part 56.7282550 magnetization
Broyden mixing:
rms(total) = 0.37103E+01 rms(broyden)= 0.37015E+01
rms(prec ) = 0.48427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5148
1.4815 0.6407 0.2928 0.2928 0.1907 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30767.72342066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3542.50436002
PAW double counting = 94176.07701084 -93428.28843497
entropy T*S EENTRO = -0.03110483
eigenvalues EBANDS = -7069.29863493
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1643.89978683 eV
energy without entropy = -1643.86868199 energy(sigma->0) = -1643.88941855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) : 0.3906309E+01 (-0.1462573E+01)
number of electron 1185.0000121 magnetization
augmentation part 56.9936038 magnetization
Broyden mixing:
rms(total) = 0.22319E+01 rms(broyden)= 0.22249E+01
rms(prec ) = 0.28297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5222
1.6082 0.7663 0.3868 0.2567 0.2567 0.2315 0.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30793.46976549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3544.86455349
PAW double counting = 95945.49629122 -95197.26330421
entropy T*S EENTRO = -0.18669780
eigenvalues EBANDS = -7042.29499259
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1639.99347768 eV
energy without entropy = -1639.80677988 energy(sigma->0) = -1639.93124508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) : 0.2022260E+01 (-0.1129193E+01)
number of electron 1185.0000129 magnetization
augmentation part 56.7592243 magnetization
Broyden mixing:
rms(total) = 0.27684E+01 rms(broyden)= 0.27603E+01
rms(prec ) = 0.36012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5220
1.7236 0.8470 0.4883 0.2817 0.2817 0.2557 0.1489 0.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30830.58440636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3547.41713347
PAW double counting = 97916.80425912 -97167.87956560
entropy T*S EENTRO = -0.04884357
eigenvalues EBANDS = -7006.54023262
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1637.97121786 eV
energy without entropy = -1637.92237429 energy(sigma->0) = -1637.95493667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2036
total energy-change (2. order) : 0.1123231E+01 (-0.1038036E+01)
number of electron 1185.0000212 magnetization
augmentation part 57.2904588 magnetization
Broyden mixing:
rms(total) = 0.23074E+01 rms(broyden)= 0.22974E+01
rms(prec ) = 0.30583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5260
1.8621 0.9352 0.5287 0.3924 0.2862 0.2188 0.2188 0.1725 0.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30837.93903642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3548.39591593
PAW double counting = 99085.54465313 -98335.99568547
entropy T*S EENTRO = -0.11187329
eigenvalues EBANDS = -6999.60239854
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1636.84798696 eV
energy without entropy = -1636.73611367 energy(sigma->0) = -1636.81069586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) : 0.1390271E+01 (-0.6423888E+00)
number of electron 1185.0000157 magnetization
augmentation part 56.4980270 magnetization
Broyden mixing:
rms(total) = 0.22544E+01 rms(broyden)= 0.22480E+01
rms(prec ) = 0.30276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5189
1.9313 0.8899 0.7039 0.5146 0.2529 0.2529 0.2385 0.1519 0.1264 0.1264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30855.73102767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3549.93008206
PAW double counting = 100002.88421075 -99253.01637508
entropy T*S EENTRO = -0.14635864
eigenvalues EBANDS = -6982.23868470
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1635.45771558 eV
energy without entropy = -1635.31135693 energy(sigma->0) = -1635.40892936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2084
total energy-change (2. order) : 0.1010285E+01 (-0.6135734E+00)
number of electron 1185.0000123 magnetization
augmentation part 56.9586044 magnetization
Broyden mixing:
rms(total) = 0.15989E+01 rms(broyden)= 0.15899E+01
rms(prec ) = 0.20615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5182
2.0172 0.9762 0.8012 0.5661 0.2668 0.2668 0.2364 0.1638 0.1638 0.1371
0.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30860.70370736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3550.16907294
PAW double counting = 100463.92654669 -99713.71626330
entropy T*S EENTRO = -0.06651608
eigenvalues EBANDS = -6976.91700076
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1634.44743016 eV
energy without entropy = -1634.38091408 energy(sigma->0) = -1634.42525814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) : 0.8568069E+00 (-0.3144203E+00)
number of electron 1185.0000122 magnetization
augmentation part 56.8845451 magnetization
Broyden mixing:
rms(total) = 0.17862E+01 rms(broyden)= 0.17818E+01
rms(prec ) = 0.22836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4988
2.0444 0.9291 0.9291 0.5478 0.2811 0.2811 0.2367 0.1951 0.1951 0.1227
0.1227 0.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30866.58278293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3550.74364354
PAW double counting = 100819.82283892 -100069.38478957
entropy T*S EENTRO = -0.18615439
eigenvalues EBANDS = -6970.86381656
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1633.59062328 eV
energy without entropy = -1633.40446889 energy(sigma->0) = -1633.52857182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) : 0.4243826E+00 (-0.2153482E+00)
number of electron 1185.0000109 magnetization
augmentation part 56.8389081 magnetization
Broyden mixing:
rms(total) = 0.11210E+01 rms(broyden)= 0.11168E+01
rms(prec ) = 0.14783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5024
2.1079 1.2088 0.9029 0.5677 0.2903 0.2903 0.2219 0.2219 0.2164 0.1639
0.1231 0.1231 0.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30872.16289734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3550.93658394
PAW double counting = 100909.76935769 -100159.27124674
entropy T*S EENTRO = -0.20181365
eigenvalues EBANDS = -6965.09666229
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1633.16624068 eV
energy without entropy = -1632.96442702 energy(sigma->0) = -1633.09896946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.7977763E+00 (-0.2122043E+00)
number of electron 1185.0000140 magnetization
augmentation part 56.7403187 magnetization
Broyden mixing:
rms(total) = 0.24473E+01 rms(broyden)= 0.24443E+01
rms(prec ) = 0.32077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4907
2.1214 1.2285 1.0060 0.5443 0.3334 0.3334 0.2563 0.2563 0.1831 0.1831
0.1303 0.1303 0.1041 0.0591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30871.45315890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.13162943
PAW double counting = 101013.77698106 -100263.10873798
entropy T*S EENTRO = -0.18295019
eigenvalues EBANDS = -6966.98821806
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1633.96401693 eV
energy without entropy = -1633.78106674 energy(sigma->0) = -1633.90303353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1916
total energy-change (2. order) : 0.1064396E+01 (-0.1018677E+00)
number of electron 1185.0000106 magnetization
augmentation part 56.9920881 magnetization
Broyden mixing:
rms(total) = 0.92924E+00 rms(broyden)= 0.92609E+00
rms(prec ) = 0.11876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4790
2.1468 1.3246 0.9780 0.4461 0.4461 0.3484 0.2762 0.2762 0.1966 0.1966
0.1440 0.1179 0.1179 0.1045 0.0654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30872.17877415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.13911179
PAW double counting = 101027.71483454 -100276.95801371
entropy T*S EENTRO = -0.26613454
eigenvalues EBANDS = -6965.21108295
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.89962131 eV
energy without entropy = -1632.63348677 energy(sigma->0) = -1632.81090980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) : 0.8521867E-01 (-0.8659835E-01)
number of electron 1185.0000123 magnetization
augmentation part 56.7796289 magnetization
Broyden mixing:
rms(total) = 0.91796E+00 rms(broyden)= 0.91590E+00
rms(prec ) = 0.11958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4657
2.1539 1.3520 0.9988 0.5490 0.3924 0.3924 0.2663 0.2663 0.2458 0.1613
0.1613 0.1243 0.1243 0.1129 0.0907 0.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30875.98566928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.33682653
PAW double counting = 101045.89626436 -100295.10671868
entropy T*S EENTRO = -0.35104570
eigenvalues EBANDS = -6961.46449756
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.81440264 eV
energy without entropy = -1632.46335694 energy(sigma->0) = -1632.69738740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.1845239E-01 (-0.7116525E-01)
number of electron 1185.0000119 magnetization
augmentation part 56.8515655 magnetization
Broyden mixing:
rms(total) = 0.75209E+00 rms(broyden)= 0.75097E+00
rms(prec ) = 0.99804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4588
2.1529 1.4143 0.9729 0.5383 0.5383 0.3648 0.2684 0.2684 0.2787 0.1839
0.1839 0.1400 0.1400 0.1135 0.1135 0.0676 0.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30878.31587286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.36796659
PAW double counting = 101041.26884283 -100290.45141775
entropy T*S EENTRO = -0.36792123
eigenvalues EBANDS = -6959.15798553
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.79595025 eV
energy without entropy = -1632.42802901 energy(sigma->0) = -1632.67330984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2060
total energy-change (2. order) : 0.6765184E-01 (-0.3494106E-01)
number of electron 1185.0000133 magnetization
augmentation part 56.8515145 magnetization
Broyden mixing:
rms(total) = 0.40144E+00 rms(broyden)= 0.39940E+00
rms(prec ) = 0.52139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4722
2.1700 1.5755 0.9924 0.6146 0.6146 0.5250 0.2744 0.2744 0.2671 0.2090
0.2090 0.1765 0.1305 0.1190 0.1190 0.1031 0.0671 0.0580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30877.44250803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.37609776
PAW double counting = 101018.40801365 -100267.54264408
entropy T*S EENTRO = -0.33531993
eigenvalues EBANDS = -6960.05237548
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.72829841 eV
energy without entropy = -1632.39297848 energy(sigma->0) = -1632.61652510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.4451449E-01 (-0.3064278E-01)
number of electron 1185.0000106 magnetization
augmentation part 56.7977343 magnetization
Broyden mixing:
rms(total) = 0.53405E+00 rms(broyden)= 0.53242E+00
rms(prec ) = 0.71491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4734
2.1327 1.8175 0.9955 0.6959 0.6959 0.4417 0.3098 0.3098 0.2622 0.2622
0.1806 0.1806 0.1328 0.1328 0.1129 0.1129 0.0951 0.0657 0.0582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30880.40459302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.47470812
PAW double counting = 100997.50557191 -100246.58821718
entropy T*S EENTRO = -0.34273469
eigenvalues EBANDS = -6957.27798575
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.77281289 eV
energy without entropy = -1632.43007821 energy(sigma->0) = -1632.65856800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2140
total energy-change (2. order) :-0.1181587E-01 (-0.3984999E-01)
number of electron 1185.0000132 magnetization
augmentation part 56.8532515 magnetization
Broyden mixing:
rms(total) = 0.58913E+00 rms(broyden)= 0.58708E+00
rms(prec ) = 0.78118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4714
2.1396 1.9569 1.0015 0.6752 0.6752 0.6379 0.3117 0.3117 0.2676 0.2676
0.1827 0.1827 0.1654 0.1243 0.1243 0.1122 0.1046 0.0583 0.0650 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30879.68557574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.43508503
PAW double counting = 100960.57111053 -100209.59477954
entropy T*S EENTRO = -0.41677378
eigenvalues EBANDS = -6957.95413298
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.78462877 eV
energy without entropy = -1632.36785499 energy(sigma->0) = -1632.64570417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.8010921E-01 (-0.2222743E-01)
number of electron 1185.0000126 magnetization
augmentation part 56.8302780 magnetization
Broyden mixing:
rms(total) = 0.20466E+00 rms(broyden)= 0.20174E+00
rms(prec ) = 0.25733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4633
2.1457 1.9761 0.9821 0.7422 0.7422 0.5940 0.3279 0.3279 0.2666 0.2666
0.2128 0.1826 0.1826 0.1317 0.1317 0.1161 0.1161 0.1008 0.0661 0.0582
0.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30881.77137442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.53415733
PAW double counting = 100948.36702703 -100197.37669232
entropy T*S EENTRO = -0.37042021
eigenvalues EBANDS = -6955.94765469
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.70451956 eV
energy without entropy = -1632.33409935 energy(sigma->0) = -1632.58104616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.6497841E-02 (-0.7774041E-02)
number of electron 1185.0000122 magnetization
augmentation part 56.8153027 magnetization
Broyden mixing:
rms(total) = 0.15276E+00 rms(broyden)= 0.15134E+00
rms(prec ) = 0.19289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4591
2.1618 2.0470 0.8366 0.8366 0.8358 0.5497 0.3603 0.3603 0.2679 0.2679
0.2804 0.1901 0.1901 0.1442 0.1442 0.1195 0.1195 0.1048 0.1000 0.0660
0.0581 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30882.13130572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.53782614
PAW double counting = 100939.09639126 -100188.09347115
entropy T*S EENTRO = -0.36272956
eigenvalues EBANDS = -6955.61816607
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.71101740 eV
energy without entropy = -1632.34828784 energy(sigma->0) = -1632.59010755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1964
total energy-change (2. order) : 0.1725583E-02 (-0.3596818E-02)
number of electron 1185.0000128 magnetization
augmentation part 56.8239225 magnetization
Broyden mixing:
rms(total) = 0.11594E+00 rms(broyden)= 0.11509E+00
rms(prec ) = 0.15040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4701
2.2000 2.0571 1.0260 1.0260 0.6549 0.5863 0.5863 0.3164 0.3164 0.2712
0.2712 0.2455 0.1791 0.1791 0.1505 0.1252 0.1252 0.1088 0.1088 0.0942
0.0658 0.0581 0.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30882.55624720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.55968431
PAW double counting = 100930.52370669 -100179.50393285
entropy T*S EENTRO = -0.38502452
eigenvalues EBANDS = -6955.20791597
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.70929182 eV
energy without entropy = -1632.32426730 energy(sigma->0) = -1632.58095031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1988
total energy-change (2. order) :-0.1790302E-02 (-0.1623763E-02)
number of electron 1185.0000125 magnetization
augmentation part 56.8279553 magnetization
Broyden mixing:
rms(total) = 0.10311E+00 rms(broyden)= 0.10277E+00
rms(prec ) = 0.13521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4677
2.2171 2.1007 1.0483 1.0483 0.7421 0.6075 0.6075 0.3238 0.3238 0.2689
0.2689 0.2758 0.1810 0.1810 0.1594 0.1284 0.1284 0.1158 0.1158 0.1044
0.0929 0.0659 0.0581 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30882.85449309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.57216849
PAW double counting = 100921.06655732 -100170.03135361
entropy T*S EENTRO = -0.36642491
eigenvalues EBANDS = -6954.95797403
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.71108212 eV
energy without entropy = -1632.34465721 energy(sigma->0) = -1632.58894048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1996
total energy-change (2. order) : 0.2312197E-02 (-0.1200071E-02)
number of electron 1185.0000126 magnetization
augmentation part 56.8360409 magnetization
Broyden mixing:
rms(total) = 0.64208E-01 rms(broyden)= 0.63873E-01
rms(prec ) = 0.85258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4686
2.2501 2.0662 1.1602 1.1602 0.7776 0.6130 0.6130 0.3465 0.3465 0.2711
0.2711 0.2629 0.2165 0.1818 0.1818 0.1443 0.1240 0.1240 0.1132 0.1132
0.1018 0.0920 0.0658 0.0581 0.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30883.23131559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.58633752
PAW double counting = 100914.43750046 -100163.39493508
entropy T*S EENTRO = -0.37323668
eigenvalues EBANDS = -6954.59355826
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.70876992 eV
energy without entropy = -1632.33553324 energy(sigma->0) = -1632.58435770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2068
total energy-change (2. order) :-0.1048865E-03 (-0.8303267E-03)
number of electron 1185.0000126 magnetization
augmentation part 56.8220617 magnetization
Broyden mixing:
rms(total) = 0.57505E-01 rms(broyden)= 0.57199E-01
rms(prec ) = 0.74548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4718
2.2583 2.0992 1.2226 1.2226 0.7939 0.6339 0.6339 0.4696 0.3114 0.3114
0.2697 0.2697 0.2645 0.1821 0.1821 0.1672 0.1375 0.1256 0.1256 0.1107
0.1107 0.0954 0.0855 0.0658 0.0581 0.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30883.68910231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.60723957
PAW double counting = 100909.60196724 -100158.55642642
entropy T*S EENTRO = -0.37653337
eigenvalues EBANDS = -6954.15645724
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.70887481 eV
energy without entropy = -1632.33234144 energy(sigma->0) = -1632.58336369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) : 0.1588578E-03 (-0.4137509E-03)
number of electron 1185.0000126 magnetization
augmentation part 56.8278203 magnetization
Broyden mixing:
rms(total) = 0.32284E-01 rms(broyden)= 0.32023E-01
rms(prec ) = 0.41184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4824
2.3309 2.1416 1.4507 1.2106 0.7889 0.7889 0.5676 0.5676 0.3469 0.3017
0.3017 0.2692 0.2692 0.2142 0.1811 0.1811 0.1512 0.1260 0.1260 0.1227
0.1101 0.1101 0.0950 0.0867 0.0658 0.0581 0.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30884.10317819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.62282561
PAW double counting = 100903.19368769 -100152.14347610
entropy T*S EENTRO = -0.37459213
eigenvalues EBANDS = -6953.76442055
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.70871595 eV
energy without entropy = -1632.33412382 energy(sigma->0) = -1632.58385191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) :-0.1309214E-03 (-0.1822660E-03)
number of electron 1185.0000126 magnetization
augmentation part 56.8245505 magnetization
Broyden mixing:
rms(total) = 0.26087E-01 rms(broyden)= 0.25916E-01
rms(prec ) = 0.33137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4823
2.4751 2.1759 1.4780 1.0837 0.8599 0.8599 0.5834 0.5834 0.3495 0.3495
0.2706 0.2706 0.2650 0.2650 0.1829 0.1829 0.1577 0.1577 0.1264 0.1264
0.1140 0.1140 0.1082 0.0949 0.0863 0.0658 0.0581 0.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30884.47577507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.64074910
PAW double counting = 100897.04252111 -100145.98730060
entropy T*S EENTRO = -0.37100826
eigenvalues EBANDS = -6953.41847087
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.70884687 eV
energy without entropy = -1632.33783861 energy(sigma->0) = -1632.58517745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.9608098E-04 (-0.1140527E-03)
number of electron 1185.0000125 magnetization
augmentation part 56.8307862 magnetization
Broyden mixing:
rms(total) = 0.18790E-01 rms(broyden)= 0.18651E-01
rms(prec ) = 0.23674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4853
2.5525 2.1694 1.5428 1.0794 0.9071 0.9071 0.5928 0.5928 0.4457 0.3115
0.3039 0.3039 0.2690 0.2690 0.2226 0.1811 0.1811 0.1548 0.1361 0.1250
0.1250 0.1186 0.1094 0.1094 0.0948 0.0861 0.0658 0.0581 0.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30884.63339322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.64534925
PAW double counting = 100893.28183610 -100142.22282679
entropy T*S EENTRO = -0.37385884
eigenvalues EBANDS = -6953.26629500
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.70875079 eV
energy without entropy = -1632.33489196 energy(sigma->0) = -1632.58413118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) :-0.6364287E-04 (-0.4923910E-04)
number of electron 1185.0000126 magnetization
augmentation part 56.8277995 magnetization
Broyden mixing:
rms(total) = 0.18070E-01 rms(broyden)= 0.18004E-01
rms(prec ) = 0.23206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4890
2.5981 2.1854 1.6514 1.0113 1.0113 0.9455 0.6164 0.6164 0.5368 0.3322
0.3322 0.2697 0.2697 0.2679 0.2679 0.1827 0.1827 0.1592 0.1592 0.1254
0.1254 0.1288 0.1110 0.1110 0.1075 0.0948 0.0862 0.0658 0.0581 0.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30884.81268845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.65161277
PAW double counting = 100891.43071464 -100140.37048293
entropy T*S EENTRO = -0.37437981
eigenvalues EBANDS = -6953.09402837
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.70881444 eV
energy without entropy = -1632.33443463 energy(sigma->0) = -1632.58402117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) : 0.2489425E-04 (-0.2781589E-04)
number of electron 1185.0000125 magnetization
augmentation part 56.8274977 magnetization
Broyden mixing:
rms(total) = 0.14735E-01 rms(broyden)= 0.14698E-01
rms(prec ) = 0.19243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4924
2.5926 2.2141 1.7174 1.0519 1.0435 1.0435 0.6276 0.6276 0.5815 0.3901
0.3150 0.2898 0.2898 0.2695 0.2695 0.2086 0.1823 0.1823 0.1514 0.1514
0.1255 0.1255 0.1186 0.1100 0.1100 0.1102 0.0948 0.0861 0.0658 0.0581
0.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30884.93060112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.65617141
PAW double counting = 100890.15591940 -100139.09487386
entropy T*S EENTRO = -0.37464826
eigenvalues EBANDS = -6952.98119482
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.70878954 eV
energy without entropy = -1632.33414128 energy(sigma->0) = -1632.58390679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1508
total energy-change (2. order) : 0.9567106E-05 (-0.1756081E-04)
number of electron 1185.0000126 magnetization
augmentation part 56.8266757 magnetization
Broyden mixing:
rms(total) = 0.85435E-02 rms(broyden)= 0.84910E-02
rms(prec ) = 0.10894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4987
2.6401 2.2274 1.8992 1.1313 1.1313 0.9691 0.6710 0.6710 0.5208 0.5208
0.3184 0.3184 0.2693 0.2693 0.2707 0.2440 0.1828 0.1828 0.1624 0.1624
0.1344 0.1258 0.1258 0.1196 0.1099 0.1099 0.1066 0.0948 0.0862 0.0658
0.0581 0.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30885.01282476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.65945834
PAW double counting = 100889.57876223 -100138.51774601
entropy T*S EENTRO = -0.37381101
eigenvalues EBANDS = -6952.90305647
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.70877997 eV
energy without entropy = -1632.33496897 energy(sigma->0) = -1632.58417630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.7397932E-05 (-0.1033587E-04)
number of electron 1185.0000125 magnetization
augmentation part 56.8271723 magnetization
Broyden mixing:
rms(total) = 0.74564E-02 rms(broyden)= 0.74195E-02
rms(prec ) = 0.98290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5057
2.7308 2.2808 1.9714 1.1862 1.1862 1.0175 0.6851 0.6851 0.5510 0.5510
0.3498 0.3081 0.2694 0.2694 0.2854 0.2854 0.2111 0.1822 0.1822 0.1591
0.1525 0.1254 0.1254 0.1310 0.1173 0.1094 0.1094 0.1052 0.0948 0.0861
0.0658 0.0581 0.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30885.09949646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.66258148
PAW double counting = 100889.31985132 -100138.25859585
entropy T*S EENTRO = -0.37408501
eigenvalues EBANDS = -6952.81948057
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.70878737 eV
energy without entropy = -1632.33470236 energy(sigma->0) = -1632.58409237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.6750415E-06 (-0.8554609E-05)
number of electron 1185.0000125 magnetization
augmentation part 56.8271723 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409910
-Hartree energ DENC = -30885.14826823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.66441553
PAW double counting = 100888.97325518 -100137.91147179
entropy T*S EENTRO = -0.37414461
eigenvalues EBANDS = -6952.77301183
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.70878805 eV
energy without entropy = -1632.33464344 energy(sigma->0) = -1632.58407318
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.0554 2 -52.0994 3 -53.6361 4 -54.7426 5 -54.1602
6 -52.0205 7 -53.5913 8 -55.1103 9 -52.2710 10 -54.9483
11 -53.5218 12 -52.7522 13 -54.0425 14 -54.3683 15 -52.7792
16 -53.5732 17 -53.4955 18 -54.3652 19 -52.8965 20 -53.4160
21 -51.6174 22 -52.8760 23 -53.2429 24 -51.8324 25 -51.6865
26 -51.0539 27 -53.2084 28 -52.8981 29 -52.0415 30 -53.2156
31 -51.5614 32 -53.0826 33 -51.4703 34 -51.8874 35 -52.0418
36 -52.3434 37 -53.6947 38 -52.0584 39 -52.7036 40 -52.3510
41 -52.0366 42 -51.0626 43 -52.8334 44 -52.2175 45 -53.7929
46 -52.0439 47 -52.7144 48 -51.9797 49 -52.9508 50 -55.0261
51 -54.4954 52 -54.7906 53 -87.7686 54 -88.1946 55 -87.9009
56 -88.1247 57 -89.0338 58 -88.6247 59 -88.8185 60 -88.6737
61 -89.2176 62 -89.6454 63 -87.9537 64 -87.8682 65 -89.3259
66 -88.7257 67 -88.2835 68 -88.6195 69 -88.4710 70 -88.6727
71 -88.8107 72 -89.2767 73 -88.6141 74 -89.0763 75 -88.1862
76 -87.8523 77 -88.2393 78 -88.5990 79 -88.3953 80 -88.8097
81 -89.4094 82 -89.8258 83 -90.1688 84 -88.1371 85 -89.3049
86 -88.6491 87 -88.6447 88 -88.8178 89 -88.1667 90 -88.4668
91 -89.2870 92 -87.4177 93 -86.9028 94 -89.1089 95 -89.1542
96 -88.9693 97 -89.2671 98 -89.1086 99 -89.0836 100 -88.2989
101 -87.7022 102 -88.7182 103 -87.9791 104 -89.4627 105 -88.4300
106 -87.8859 107 -88.0202 108 -89.0758 109 -72.6829 110 -73.7759
111 -74.2412 112 -75.4950 113 -74.3842 114 -72.8882 115 -73.1626
116 -73.3723 117 -73.9836 118 -73.9131 119 -74.4055 120 -72.2144
121 -74.6025 122 -73.7600 123 -72.8277 124 -76.2935 125 -73.2896
126 -72.5557 127 -74.9189 128 -73.6741 129 -73.9123 130 -74.2166
131 -73.0340 132 -74.0054 133 -75.0599 134 -72.9542 135 -72.9670
136 -74.5828 137 -75.7684 138 -75.5743 139 -74.4181 140 -74.4367
141 -73.2781 142 -74.0063 143 -72.9448 144 -72.5123 145 -73.0438
146 -74.6174 147 -71.9141 148 -76.0489 149 -72.0711 150 -72.8493
151 -73.3422 152 -74.6884 153 -74.3217 154 -74.4621 155 -74.0223
156 -75.5860 157 -73.1396 158 -73.7191 159 -75.6772 160 -75.8149
161 -74.2093 162 -73.2154 163 -75.0105 164 -73.9636 165 -75.3928
166 -73.1749 167 -75.9021 168 -75.0593 169 -74.8057 170 -72.8522
171 -74.8163 172 -74.5964 173 -74.8856 174 -73.6246 175 -73.3506
176 -73.5521 177 -73.7082 178 -71.8520 179 -75.6478 180 -75.7070
181 -73.3587 182 -72.7283 183 -75.8730 184 -72.2926 185 -72.1629
186 -72.6427 187 -76.6055 188 -73.9653 189 -73.3499 190 -74.0687
191 -73.7017 192 -73.5316 193 -74.8593 194 -73.4333 195 -72.7860
196 -72.3712 197 -73.5744 198 -73.1672 199 -72.8035 200 -74.3454
201 -74.4281 202 -73.7955 203 -72.9332 204 -72.7989 205 -73.6942
206 -74.6691 207 -72.9808 208 -75.5359 209 -72.6399 210 -74.1408
211 -75.5072 212 -72.1550 213 -74.5378 214 -72.2621 215 -73.3191
216 -72.9983 217 -37.4504 218 -35.6552 219 -36.1606 220 -37.1113
221 -35.5983 222 -35.9626 223 -34.9022 224 -35.0439 225 -35.2295
226 -36.9239 227 -36.0065 228 -36.0053 229 -37.0270 230 -37.5401
231 -36.1139 232 -35.4054 233 -35.1603 234 -35.6547 235 -35.1496
236 -35.1895 237 -35.3777 238 -34.3703 239 -34.8240 240 -34.6765
241 -36.8134 242 -35.8237 243 -36.3815 244 -36.6775 245 -36.9185
246 -36.8350 247 -35.4499 248 -35.5320 249 -35.2410 250 -36.5971
251 -35.0444 252 -35.7892 253 -35.2840 254 -35.5321 255 -35.2356
256 -36.1962 257 -35.9975 258 -35.8433 259 -34.8623 260 -35.7482
261 -35.0081 262 -35.3344 263 -35.8693 264 -35.9909 265 -36.0353
266 -36.4426 267 -35.5642 268 -36.3283 269 -35.3574 270 -35.1754
271 -36.3885 272 -36.8554 273 -36.4408 274 -35.9005 275 -34.7736
276 -36.0315 277 -36.3061 278 -35.9544 279 -36.0509 280 -36.1448
281 -37.0396 282 -37.0960 283 -36.1625 284 -36.6877 285 -35.7276
286 -36.4932 287 -35.5663 288 -36.0753 289 -35.0083 290 -35.0513
291 -34.7171 292 -36.4461 293 -36.6382 294 -36.7645 295 -34.8306
296 -34.9774 297 -35.0272 298 -37.2901 299 -39.2275 300 -37.0539
301 -35.6185 302 -36.0893 303 -35.7080 304 -38.0310 305 -36.3755
306 -35.7483 307 -36.6737 308 -35.5780 309 -35.1799 310 -36.2727
311 -35.7358 312 -36.0406 313 -37.0111 314 -39.9379 315 -39.3765
316 -39.6370 317 -38.4546 318 -37.4604 319 -37.5361 320 -37.6012
321 -38.5552
E-fermi : 1.7499 XC(G=0): -8.7614 alpha+bet : -8.4775
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1456.59551 1456.59551 1456.59551
Ewald -9266.68612-11444.90549-10259.81891 -305.00755 -38.50848 554.88523
Hartree 10974.99143 9969.55005 9941.78737 89.65667 308.14320 -4.36395
E(xc) -5016.19977 -5016.92371 -5017.48622 -1.41241 0.77753 1.42030
Local -17584.19132-14498.59799-15560.18310 174.65669 -296.79010 -473.47272
n-local -918.12999 -972.83279 -840.76658 -1.89930 -34.84693 24.32560
augment 339.97646 346.48680 328.95259 0.23813 2.77427 -3.85824
Kinetic 20038.88937 20184.27419 19968.30653 23.08216 37.42790 -102.70599
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 25.2455593 23.6465583 17.3871867 -20.6855974 -21.0226026 -3.7697752
in kB 11.5727040 10.8397131 7.9703825 -9.4823922 -9.6368773 -1.7280858
external PRESSURE = 10.1275999 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3495.11
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.609E+02 -.159E+02 0.246E+02 -.664E+02 0.134E+02 -.237E+02 0.511E+01 0.262E+01 -.770E+00 -.204E-02 -.158E-02 -.829E-03
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0.262E+02 0.606E+01 -.432E+01 -.304E+02 -.376E+01 0.735E+01 0.427E+01 -.968E+00 -.253E+01 -.462E-02 0.960E-02 -.392E-02
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-----------------------------------------------------------------------------------------------
0.243E+02 0.613E+02 -.102E+03 -.693E-12 -.194E-11 0.377E-12 -.242E+02 -.608E+02 0.102E+03 -.144E+00 -.451E+00 0.199E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.39429 0.44884 2.81602 -2.217454 0.318751 -4.132733
3.43269 3.57606 8.60764 12.189493 5.158510 2.964333
11.11898 3.85321 9.11170 -3.480454 -2.996521 -7.582001
4.80970 4.19313 8.93619 1.334929 -4.404489 -4.844231
11.74607 6.51342 7.27202 -8.297968 15.031315 -1.803237
3.60058 6.15793 12.91581 6.156544 -9.874829 9.057257
1.03769 10.08030 12.04740 1.500746 1.559775 -0.924460
3.19686 0.59908 6.21565 1.610895 -2.037835 0.370797
10.46765 14.92693 5.29718 -0.294928 0.210556 0.050382
3.01940 11.47999 1.06175 4.546006 6.850403 -3.622011
10.70411 3.82116 7.98295 -2.252417 -0.356177 -7.727766
9.56924 9.89247 1.79933 -12.770043 6.725072 0.741663
9.81109 5.88975 1.75129 -2.332091 -1.168492 -1.459781
7.31424 6.97509 11.89852 -0.362269 -0.489962 2.467806
5.31663 14.24605 2.47058 -1.110600 1.245381 -1.929237
5.14435 14.41867 1.29260 -1.336192 0.818804 6.911657
11.84925 5.57567 9.47884 16.783212 -8.351254 1.995113
12.80177 2.73496 5.39930 2.554323 0.224400 -0.091713
1.25788 11.39657 11.27739 1.277757 -3.884191 0.451266
9.47327 13.78694 12.66619 -2.472336 -0.443373 -1.856864
9.30309 0.33615 10.66810 -0.141333 0.100617 0.153690
5.64519 10.66754 5.72150 1.180588 0.421847 -0.403416
6.61781 5.60575 11.80427 1.724145 2.245019 -0.790000
8.11321 7.04933 13.21107 -3.772108 -0.646634 -1.573335
11.42689 10.99591 8.37914 0.435033 -0.371564 -1.582013
13.04201 0.22480 12.24312 1.294367 -2.262485 -0.391752
1.11152 0.18058 13.52368 -0.902433 -2.587506 2.157175
4.75297 12.75092 9.73002 -0.605317 0.016187 -0.240002
9.69094 6.58175 4.16245 -1.233165 2.239888 -0.680364
3.62081 2.98653 5.17332 0.087315 -0.820816 -1.847983
11.23887 11.88412 1.02303 -1.173307 2.714873 -0.064040
4.49243 8.88342 0.45048 1.429287 2.227228 -0.760165
14.20259 15.32843 1.51046 0.359158 -0.515001 -0.028916
5.62972 1.77094 1.39754 -1.215718 -1.218779 -2.105344
15.66617 4.17572 5.81745 1.894728 1.439212 1.928997
14.99152 3.17736 2.81309 2.227297 -1.141345 2.865738
1.40231 5.78719 9.19309 -0.476210 -3.762867 -0.212453
4.20705 7.09297 8.18944 0.004014 1.414113 -2.595380
2.26757 8.21327 10.63915 -0.739590 -1.585779 -1.216622
4.30349 0.71363 9.31438 0.005537 -0.428443 0.145196
3.64916 1.19686 3.07823 -0.363211 1.611615 -2.028243
14.16167 1.70005 8.04994 -0.509316 -0.144962 -1.351502
2.48407 3.13146 12.22606 -1.337262 -0.147182 0.712480
11.44182 8.69113 6.16038 1.232121 0.568151 1.980619
14.99367 13.56060 8.71119 2.004104 -2.130763 -2.186905
0.14318 13.84488 12.58385 -0.714174 -1.164968 -0.558980
12.92655 12.05244 11.30606 0.006012 0.574000 1.140045
6.93168 10.94578 11.34281 0.177682 -0.846514 -1.143776
6.66881 13.06145 0.55302 -1.278667 -2.479947 -1.511504
0.59074 15.98933 7.06901 -8.273887 5.506373 -6.367628
6.79071 1.14975 11.95566 -0.293976 0.259946 -8.620744
6.52022 7.33081 4.59088 0.500538 1.724854 3.033510
2.11957 2.98729 8.28793 -13.815666 -2.327503 -1.636982
15.27893 15.20593 3.04661 -1.099486 3.792860 0.535376
10.15667 14.70052 6.97070 -1.103585 -0.974478 2.354617
15.38483 2.30673 9.35130 -3.125608 -1.645424 -0.809380
1.53181 14.99344 8.00158 7.213951 -7.453880 6.209122
0.88344 4.07592 12.51538 -2.780014 2.889088 -0.247305
15.46056 5.15387 1.28238 1.647866 0.639631 -0.614522
2.18931 10.19738 1.82665 -3.040362 -4.598636 0.334902
15.38000 5.27761 4.31537 1.768591 0.691434 0.247595
4.45792 8.06784 3.52186 -2.383242 -1.029645 -1.548212
14.80435 5.99966 6.98834 -0.189146 1.401210 -1.988274
3.01676 7.05876 11.91686 -5.467012 9.871126 -8.326117
15.56514 9.78302 12.84970 -2.353526 -1.287034 2.511090
1.15524 12.50122 4.68780 0.071436 0.388113 -0.126848
15.99389 9.81883 4.01693 -1.041997 -2.425672 0.486209
1.95621 9.59208 6.27081 -0.929379 3.810725 2.120499
1.18962 0.49652 10.76177 -1.446897 0.298531 -1.583843
3.13338 15.88284 1.84804 -0.029741 -1.193596 -1.461249
6.71494 2.54187 0.07505 -0.257229 4.857909 4.859645
7.71966 3.11734 2.81209 -2.270319 2.795312 -1.685224
7.53206 0.99343 5.08203 0.425234 -1.230542 1.263308
3.60474 14.19830 9.92383 -1.793152 -0.225332 1.551804
4.29314 1.11778 11.14973 -0.575095 -1.866788 0.470155
4.34760 5.00500 0.55970 -2.357818 -0.164703 4.600765
5.68650 2.73159 6.20819 0.011152 -0.417223 0.662754
10.84986 9.18998 1.90216 14.299816 -7.189254 0.807315
12.21481 10.36209 9.96400 -1.939242 -5.136495 -0.856753
4.64049 5.36028 10.40248 -0.921206 2.220540 1.903214
3.75116 11.84201 11.97021 1.158003 -0.430446 2.436780
7.92746 10.78970 1.67458 1.493875 -0.337813 0.009972
5.90503 10.68494 3.86034 -0.370228 0.968419 -1.776599
5.52926 14.03703 3.90851 2.901546 -3.138929 17.961972
4.79847 7.48930 6.46792 -3.543880 -1.713544 -1.070172
6.35783 9.46828 12.35438 0.253601 1.878638 4.588325
6.17754 8.98873 10.20342 2.234538 -1.745023 -1.398996
4.93754 14.63059 13.49037 -3.527612 -0.609491 -19.081463
9.56231 1.07615 1.68497 1.019026 -0.146746 3.165617
12.13816 1.70464 12.96616 4.726834 1.254088 -0.037704
9.09404 0.19797 12.53657 2.322214 -1.254783 -1.206544
10.79160 15.16686 3.62921 1.751481 1.221884 -3.051806
10.06095 3.77430 6.21733 0.905638 -1.297150 -0.463881
12.37402 14.52080 9.07517 -0.434587 2.317945 -1.059971
13.72012 11.88055 9.61097 1.876472 -0.638530 2.422268
11.62984 3.89619 10.48858 8.220238 2.508733 17.645641
11.46333 6.56925 12.43836 2.158273 -0.391204 -0.670254
14.01091 9.53701 1.77659 1.671010 -1.030232 2.199190
8.58734 5.12879 4.61189 2.485908 -4.232575 2.148091
13.36667 6.73798 2.63852 -1.516641 -1.440946 -3.654730
12.44003 5.24258 7.51661 8.110909 -13.189228 2.295307
0.94425 8.23738 8.74872 -0.396996 4.676575 -0.789474
10.48497 6.09589 9.32206 -18.279122 8.380981 -2.333375
14.67200 6.94583 12.61172 -1.093727 -0.437630 1.253410
10.13952 8.57198 10.53706 -1.580056 0.791176 1.104231
15.58612 13.05005 0.55408 -0.704206 -0.588571 3.300516
10.98967 11.51609 2.85038 3.146756 -0.151311 1.267591
14.67265 13.98435 6.90870 -2.410892 0.453131 -3.959524
0.44660 5.31577 11.48250 1.246060 -2.333483 3.234248
1.34606 8.91309 0.81428 1.342679 2.849468 1.797230
15.80699 3.63916 0.29789 2.654214 3.642333 -1.994055
14.02193 6.51841 4.33762 -0.077397 0.859458 -6.012100
4.54697 1.86320 4.82354 -0.370651 2.216085 3.921896
5.77983 3.10126 9.27802 -2.099199 3.158581 -0.012016
6.94210 1.25135 10.47090 -1.540323 0.511137 4.900228
9.22481 5.41539 10.18665 0.204934 0.020276 -1.450324
10.90178 1.00942 12.08004 3.132372 3.483961 -6.264041
4.83104 10.30076 0.09498 0.774746 -3.698779 0.080333
2.14402 10.10903 3.49593 3.609997 -1.359411 -3.597151
0.69904 8.45067 3.37312 -2.023766 0.987858 0.603283
5.81131 3.40587 4.68182 -0.695872 3.051872 1.274274
0.17710 9.80543 5.84742 2.341884 -0.320065 -3.110597
4.91709 6.66255 2.72899 -1.936725 4.040017 0.305493
4.09811 15.89322 5.99650 -1.570448 0.394792 0.784181
5.31559 4.95187 7.74334 -0.291748 -3.232732 2.703199
3.13324 10.29867 5.31634 -2.387272 -0.329670 3.716796
3.59794 7.97476 5.16661 4.484263 -1.244842 -1.013161
0.91115 4.37092 9.17264 1.038755 0.865933 -1.407925
4.57898 7.01347 10.15896 1.010121 -4.929545 4.898280
2.51010 8.85847 12.78528 -2.574716 0.285308 0.321136
5.79688 13.77674 5.71016 -0.791616 0.689072 -6.208398
4.68118 14.89613 11.68774 4.634782 2.168302 -0.879233
0.79558 11.31844 3.32593 -4.347408 1.204299 2.372564
15.09605 1.06572 3.73329 0.254560 -5.551923 0.369374
7.47004 15.56180 1.57580 -0.518180 -0.250386 -1.666491
1.99151 13.73705 9.21815 1.439570 1.732293 0.051811
6.37450 7.39167 6.04707 -0.069532 0.112049 -0.787284
1.03377 0.49488 8.52583 6.302157 -3.088823 2.690823
3.89385 10.23515 11.53784 -0.718098 6.055823 1.199648
3.60592 13.44972 12.40315 -3.066810 -2.373737 -2.860608
0.02651 3.24781 3.88408 -1.589906 -0.688365 -3.477681
15.80863 0.20227 9.88140 -0.901447 0.475270 4.971981
7.71279 3.82962 0.45091 2.751491 -1.443196 -0.816124
13.80840 1.96477 0.05704 -4.862511 0.339174 -0.571749
8.61333 6.00492 7.81703 2.177690 0.370599 0.652346
10.12533 6.62402 11.43708 0.147093 -3.788306 4.641199
3.47828 4.71456 2.15466 2.023967 0.022708 -5.297165
7.32567 2.62589 4.78919 -1.671110 -3.416008 -0.823410
2.85659 5.38811 5.83094 0.411159 0.243697 0.631367
12.31358 11.28571 3.84623 -3.971294 0.636018 -1.697858
8.38926 3.82829 6.23001 1.085709 3.318996 0.111326
10.16254 7.49739 8.17511 0.399414 -3.705229 0.347364
11.14992 15.62682 8.22542 0.510143 -4.064531 -0.127794
8.88941 3.27024 3.99547 2.482289 4.283958 -4.141150
12.80110 6.51436 13.43994 -2.562337 1.654471 -1.015056
4.80281 9.70474 2.75764 2.384115 -0.072763 4.379051
8.56749 11.28236 12.88511 0.375571 -0.106063 2.980177
5.80206 4.24361 0.24934 -4.923788 -0.096680 -1.236668
7.26176 11.68125 3.13290 -0.908248 -3.324835 -1.061671
8.84026 6.48911 1.48842 2.815754 -0.344323 3.289536
13.78387 9.78241 9.94675 -4.542005 0.135557 -1.291249
7.82480 8.92891 9.92413 -4.348872 -0.661211 -1.234119
12.45687 8.30858 2.03360 -5.311532 -3.881849 4.113744
11.59013 7.46533 10.29886 0.516821 3.968849 -0.739164
8.24421 0.52384 8.71456 -1.254866 0.847127 -3.510712
9.80955 9.77044 9.41957 0.341237 -2.042707 3.118983
3.68210 12.50320 0.45208 -5.003624 -7.211899 6.413061
7.89553 1.82406 1.52990 3.689690 0.334130 2.805023
12.46203 9.94956 1.30757 0.420973 3.187417 -2.452147
6.26537 4.24212 2.79817 5.069492 -1.822127 -0.400798
7.78711 15.39270 13.18847 1.548579 -0.444060 3.085474
4.53074 9.04847 10.48273 4.119414 0.086926 -2.830016
12.13007 12.69653 9.13100 3.367252 8.291756 -0.109324
3.32526 0.24145 12.19468 -0.316865 3.324928 -0.609076
1.19183 14.88245 0.61714 2.192738 4.363529 0.216066
5.77655 12.73497 13.02909 1.284925 3.425772 1.745113
9.41372 15.41022 2.43468 3.356935 1.401851 1.494352
10.51535 2.03954 2.66027 -1.700064 -2.209640 -2.418228
0.65553 1.21352 1.96315 4.088625 -3.162228 5.969893
10.32077 0.94961 0.02381 -6.002226 -1.061078 8.575422
13.17872 14.57284 6.44168 3.416707 -1.715715 2.123095
10.65559 5.09060 5.37383 -1.116768 -2.523713 1.802184
13.96579 2.83605 5.31710 -4.659063 -2.607424 -0.864593
10.56799 2.36318 5.47683 -0.903087 0.554377 1.764688
12.37013 15.19018 3.08503 -3.772446 -0.421283 1.620200
14.00013 2.16526 10.28312 1.955650 2.242913 0.956746
2.13381 15.69357 3.66830 -4.914004 -0.192074 -0.063412
12.27304 3.95407 12.21138 -3.205756 -2.230023 -3.464201
12.06885 8.87229 7.51079 -1.052677 -2.024793 -2.561186
13.86928 5.66663 11.89175 1.473717 1.811448 -3.294046
0.45798 5.11675 2.83225 -2.851287 2.987363 -0.967878
14.29900 7.75499 1.42071 1.200535 2.534359 2.211158
14.31585 8.67053 12.08810 3.491619 -1.171604 3.194575
13.83255 5.21481 1.66087 3.220365 1.204424 0.208842
15.43453 6.97035 5.78085 1.754036 -0.917537 2.738279
11.92276 6.01592 2.19948 0.369809 1.929752 2.356305
14.20555 9.83814 3.58345 3.289685 -0.301680 -2.638106
14.03402 6.46395 10.05460 0.491340 -0.916923 1.348890
8.94512 13.65774 7.46589 2.408788 1.301892 -0.712420
2.43972 8.60174 7.74314 -4.280832 1.543561 -2.307342
13.67922 5.28315 5.47074 -2.748761 -0.019404 1.911133
15.92420 6.63808 0.29402 -1.954265 -2.449093 -1.853692
9.05202 8.36033 12.00487 3.136678 4.560668 -4.436944
0.04451 9.49098 9.39278 2.113212 -3.075395 -2.105302
8.41454 14.25546 11.71213 2.082247 -1.187109 1.486538
15.22585 10.56344 0.84500 -0.717718 -5.799235 -1.444968
0.64741 13.13016 2.04819 -2.939493 0.268810 -2.444321
7.90046 0.48574 7.43425 0.513586 -0.478159 0.888286
9.82436 11.75017 6.36859 0.033676 0.576545 0.282592
0.47763 2.24879 7.87450 2.826466 5.732074 1.246099
7.06711 10.77108 0.24121 1.350971 -2.740124 0.144231
1.14078 11.17485 7.71821 1.151662 -1.146795 -1.410245
16.00131 13.75222 5.65814 -2.158121 -1.541848 1.581397
14.10836 12.27027 0.62522 1.884743 4.106523 -0.670081
14.90915 11.20039 10.57440 3.427103 2.607983 -0.759335
13.71752 15.19078 9.81054 -5.088215 -1.499134 -1.407213
1.93883 12.03480 11.83785 0.217597 0.984774 0.678204
1.68775 11.17728 10.29932 0.050472 0.188813 -0.627375
0.30612 11.90758 11.14907 -0.608764 0.089241 -0.170370
10.14592 14.61255 12.89723 1.239293 0.692636 0.353993
9.00460 13.43326 13.58378 0.416275 0.215874 0.046691
10.03870 12.97453 12.21058 0.293686 -0.061924 -0.306542
8.56048 15.72126 10.17311 -0.106410 -0.207890 0.363617
9.16922 1.37488 10.35924 0.227007 0.131161 0.022088
10.30246 0.00127 10.38938 0.033262 -0.117619 0.121201
5.54343 9.63857 6.06489 -0.030154 -0.236269 0.064564
6.50168 11.13135 6.21201 0.562698 0.124457 -0.037539
4.74127 11.22404 5.96688 -0.363541 0.067873 -0.242499
5.65559 5.65154 12.31473 -0.203979 0.428309 0.579811
6.46233 5.34907 10.75723 0.663389 -0.546229 -1.380758
7.24291 4.84720 12.27497 0.247886 -0.351990 0.077169
8.10981 8.07444 13.58179 -0.024514 -0.084809 0.582005
7.65508 6.39388 0.31444 -1.033247 -0.394438 -0.735289
9.14008 6.73153 13.03001 -0.528452 -0.522624 -0.012111
12.20306 11.17970 7.63611 0.144146 0.018341 -0.538279
10.72966 10.25212 7.99919 -0.459377 -0.893644 -0.446309
10.89098 11.92322 8.58304 -1.442983 -1.051978 -0.579400
13.76281 0.56694 11.50134 -0.018299 0.207511 -0.075060
13.56345 15.70283 13.03848 -0.032884 -0.070921 0.030896
12.32301 15.56574 11.76977 0.236815 -0.196176 -0.024874
1.48826 0.05367 12.51049 0.419346 -0.404219 -0.245348
0.07410 0.51337 13.48665 -0.415230 0.439190 0.081211
1.71346 0.92482 0.40779 0.227816 0.337844 -0.571094
5.37254 12.89371 8.84558 0.405381 -0.089947 -0.396625
5.38304 12.67255 10.60999 0.669585 0.402979 0.212890
4.16379 11.84096 9.61923 -0.223760 -0.453945 -0.602934
9.14888 7.25904 3.50299 -0.317033 0.459024 0.033061
9.98010 7.11166 5.06903 -0.247789 -0.095228 0.194566
10.58357 6.21682 3.65463 0.287613 -0.256887 -0.236533
3.90527 3.40277 6.13859 -0.457641 0.744290 0.956934
3.68512 3.76168 4.40979 -0.091599 0.470790 -0.305546
2.59881 2.61200 5.22607 -0.499730 -0.098628 0.264267
11.27207 12.96234 0.87103 0.204878 0.492107 -0.159318
12.17584 11.44193 0.68708 0.506551 0.468849 0.064315
10.41240 11.46178 0.45153 -0.163187 0.198588 -0.125788
3.71390 8.87626 1.21310 -0.408030 -0.374835 -0.006687
4.13637 8.36153 13.19932 0.279575 -0.038121 0.107030
5.38110 8.38268 0.83384 0.255348 -0.299547 0.255506
13.62573 0.24324 1.54322 0.144855 0.264801 0.085956
14.83497 15.32611 0.62303 0.317658 0.152439 -0.158066
13.52301 14.47719 1.47450 -0.104617 -0.178248 -0.022444
6.06370 0.82389 1.71846 -0.054281 -0.396608 -0.171340
4.63382 1.59507 0.99143 -0.252897 0.145055 -0.271242
5.56151 2.44646 2.24879 0.093694 0.759947 -0.309658
0.34758 4.66757 6.50176 1.268497 0.385260 0.342228
14.71809 3.99900 6.32512 0.632533 -0.233673 0.368617
0.07951 3.22428 5.49782 0.357756 -0.717879 0.869218
14.47926 4.13477 2.74312 -1.207849 -0.330684 0.474126
15.46539 2.94781 1.86009 -0.130139 -0.392896 0.100978
14.27109 2.39795 3.05768 -0.623565 -0.608803 0.044847
1.73762 6.06942 8.19554 0.111349 -0.402082 -0.822256
0.59339 6.44721 9.50462 -1.007391 -0.235017 0.699272
2.23271 5.87399 9.89412 0.183037 -0.016105 0.247100
1.51588 15.64950 5.19796 -0.190879 0.728739 -0.900440
0.88207 1.37223 5.62498 0.355326 -0.285594 -0.477655
15.82801 15.86938 5.73092 1.498286 -0.043091 -0.057390
4.75539 6.24111 8.57992 0.728627 0.502883 -2.044961
4.35692 7.95300 8.83049 -0.189737 0.852940 -1.253640
3.14262 6.85071 8.14360 0.864669 -0.162137 -0.458581
2.47154 9.24627 10.91861 -0.176508 -0.139306 -0.533903
2.70568 8.00788 9.66291 0.535257 -0.174408 -0.221686
1.19054 8.05486 10.59547 -0.680269 -0.074385 1.138483
5.12504 0.03090 9.09695 0.558684 -0.114794 -0.040119
3.35888 0.24436 9.04065 -0.379993 0.144843 -0.286140
4.43264 1.63151 8.74135 0.288182 0.318808 -0.232281
4.49136 0.83402 3.66534 0.095335 -0.983505 -0.645361
3.94175 2.09861 2.54116 -0.264380 0.223166 0.411600
2.81369 1.42449 3.74128 0.659857 0.518860 -0.311329
13.31945 2.38913 7.99383 -0.280895 0.003069 -0.188758
14.65510 1.65216 7.08015 -0.535362 0.146076 -0.381001
13.80070 0.70745 8.32337 -0.081160 0.098891 0.231717
2.41756 2.15013 12.69537 0.088431 -0.008161 0.119527
2.64620 3.01165 11.15486 -0.110444 0.230732 -0.463152
3.31665 3.68578 12.65949 0.086953 0.150264 0.105926
11.29020 9.66562 5.69635 -0.035876 0.750496 -0.175259
12.09823 8.08808 5.53297 0.396865 0.041232 -0.302694
10.48154 8.18808 6.27057 -0.319986 0.145788 0.111710
15.61009 14.33625 9.16324 -0.108491 0.249110 0.768945
14.04619 13.49752 9.24137 0.022288 1.344217 0.497538
15.51105 12.60238 8.77342 1.376249 -0.509028 -0.587853
15.60790 13.40510 11.74902 -0.417872 -0.043333 -0.298186
15.95796 14.91612 12.62017 -0.579420 -0.361686 -0.366471
1.21151 13.67412 12.45097 0.084964 0.152782 -0.023527
12.06643 11.38955 11.37270 -1.796122 -0.048608 1.627495
12.60504 13.08185 11.45408 -0.529809 0.161363 0.028959
13.65282 11.78394 12.07422 -0.602515 -0.204401 0.359414
6.37199 10.98629 10.40858 -0.325039 0.538691 -1.155049
6.76110 11.86099 11.90784 -0.641057 0.461671 0.258085
7.99483 10.84627 11.12530 -0.272240 -0.326736 -0.474181
6.78733 14.14179 0.62725 1.226764 0.634392 0.331833
6.22362 12.68046 1.47189 0.206858 -0.208910 -0.301156
7.64338 12.59928 0.40318 0.765048 0.520655 -0.401929
15.80061 0.67613 7.29683 -0.724600 -0.051804 -1.004582
0.35650 14.94957 6.82534 -0.757172 -1.297699 -1.335422
1.63271 0.31801 7.08646 1.722144 1.415426 -3.055670
7.47600 1.84459 12.43764 2.455381 1.370568 0.166083
5.76693 1.39060 12.23721 -2.019006 0.651649 0.679285
7.01835 0.14501 12.26767 -0.845288 -0.624798 0.588019
6.84704 8.29830 4.20762 0.683162 0.494674 -0.097345
7.23767 6.56422 4.30817 -0.195965 -0.433224 -0.368681
5.54841 7.08470 4.18801 0.752179 -2.163359 0.006320
-----------------------------------------------------------------------------------
total drift: -0.023021 0.028382 -0.027831
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1632.7087880469 eV
energy without entropy= -1632.3346434354 energy(sigma->0) = -1632.58407318
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1602
total energy-change (2. order) : 0.8194598E+03 (-0.3805483E+04)
number of electron 1185.0000098 magnetization
augmentation part 67.7846764 magnetization
free energy = -0.813248961472E+03 energy without entropy= -0.813397540687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1714
total energy-change (2. order) :-0.3346857E+03 (-0.3432236E+03)
number of electron 1184.9999953 magnetization
augmentation part 64.5727779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.4949
3.4949
free energy = -0.114793462838E+04 energy without entropy= -0.114787263477E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 2468
total energy-change (2. order) :-0.2478028E+04 (-0.1406164E+04)
number of electron 1185.0000483 magnetization
augmentation part 48.1728037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
1.1142 1.1142
free energy = -0.362596282059E+04 energy without entropy= -0.362594377226E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 2227
total energy-change (2. order) : 0.2690543E+04 (-0.8706331E+03)
number of electron 1185.0000149 magnetization
augmentation part 64.6726267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7820
1.1108 1.1108 0.1244
free energy = -0.935420100924E+03 energy without entropy= -0.935385032601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1827
total energy-change (2. order) :-0.1688249E+03 (-0.2636281E+03)
number of electron 1185.0000115 magnetization
augmentation part 69.5185957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6485
1.0985 1.0589 0.2479 0.1887
free energy = -0.110424498803E+04 energy without entropy= -0.110417087352E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) :-0.6687825E+02 (-0.1849924E+02)
number of electron 1185.0000112 magnetization
augmentation part 70.9767819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6575
1.0765 1.0765 0.4087 0.4087 0.3169
free energy = -0.117112324279E+04 energy without entropy= -0.117114586425E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.5848475E+02 (-0.1939479E+01)
number of electron 1185.0000119 magnetization
augmentation part 70.2047939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
0.9688 0.9688 1.0185 1.0185 0.3822 0.3822
free energy = -0.111263849738E+04 energy without entropy= -0.111262490882E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 2092
total energy-change (2. order) : 0.1630843E+01 (-0.2482220E+02)
number of electron 1185.0000018 magnetization
augmentation part 61.0378470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7542
1.1430 1.1430 1.0114 1.0114 0.3692 0.3692 0.2322
free energy = -0.111100765455E+04 energy without entropy= -0.111096010582E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1612
total energy-change (2. order) :-0.2756795E+02 (-0.1404773E+02)
number of electron 1184.9999874 magnetization
augmentation part 58.4469683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7490
1.5156 1.5156 0.7340 0.7340 0.3594 0.3594 0.4492 0.3246
free energy = -0.113857560917E+04 energy without entropy= -0.113860214525E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1964
total energy-change (2. order) : 0.5886358E+01 (-0.5347242E+01)
number of electron 1185.0000152 magnetization
augmentation part 59.7139335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7538
1.6827 1.6827 0.6488 0.6488 0.5494 0.5494 0.4636 0.3572 0.2021
free energy = -0.113268925165E+04 energy without entropy= -0.113261166450E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) : 0.5286581E+02 (-0.9234162E+01)
number of electron 1185.0000107 magnetization
augmentation part 62.0539612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7367
1.7769 1.7769 0.7154 0.7154 0.7079 0.4879 0.4879 0.2525 0.2233 0.2233
free energy = -0.107982344412E+04 energy without entropy= -0.107976928897E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) : 0.2578529E+02 (-0.2540129E+01)
number of electron 1185.0000164 magnetization
augmentation part 62.6599077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6820
1.8047 1.8047 0.7195 0.7195 0.7317 0.4837 0.4837 0.2513 0.1979 0.1979
0.1069
free energy = -0.105403815590E+04 energy without entropy= -0.105405048987E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) : 0.5413892E+01 (-0.1403635E+01)
number of electron 1185.0000164 magnetization
augmentation part 62.4625287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6434
1.7998 1.7998 0.7395 0.7395 0.7481 0.4811 0.4811 0.2497 0.1762 0.1762
0.1653 0.1653
free energy = -0.104862426350E+04 energy without entropy= -0.104867545326E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 1852
total energy-change (2. order) :-0.1670274E+00 (-0.3167367E+01)
number of electron 1185.0000095 magnetization
augmentation part 62.4225402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6283
1.7651 1.7651 0.7998 0.7998 0.7556 0.4847 0.4847 0.3035 0.3035 0.2369
0.2369 0.1490 0.0832
free energy = -0.104879129095E+04 energy without entropy= -0.104878178005E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.2067620E+01 (-0.9014429E+00)
number of electron 1185.0000143 magnetization
augmentation part 63.2404499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5997
1.7655 1.7655 0.8127 0.8127 0.7604 0.4850 0.4850 0.3485 0.3485 0.2302
0.2302 0.1858 0.0827 0.0827
free energy = -0.104672367049E+04 energy without entropy= -0.104667716939E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 1732
total energy-change (2. order) : 0.2648566E+01 (-0.3779057E+00)
number of electron 1185.0000150 magnetization
augmentation part 63.1969921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6285
1.7457 1.7457 1.0409 1.0409 0.7626 0.5202 0.5202 0.4813 0.4813 0.2665
0.2665 0.2224 0.1207 0.1207 0.0923
free energy = -0.104407510405E+04 energy without entropy= -0.104406871271E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 2188
total energy-change (2. order) :-0.6223675E+01 (-0.1880559E+01)
number of electron 1185.0000012 magnetization
augmentation part 63.5842728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6192
1.6594 1.6594 1.2247 1.2247 0.7177 0.5978 0.5978 0.4799 0.4799 0.2880
0.2880 0.1976 0.1976 0.1031 0.1031 0.0893
free energy = -0.105029877913E+04 energy without entropy= -0.105013599814E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 2068
total energy-change (2. order) : 0.4890548E+01 (-0.2256574E+01)
number of electron 1185.0000113 magnetization
augmentation part 64.3737005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6197
1.6988 1.6988 1.2921 1.2921 0.7590 0.6532 0.6532 0.4790 0.4790 0.3060
0.3060 0.2245 0.2245 0.1704 0.1035 0.1035 0.0917
free energy = -0.104540823083E+04 energy without entropy= -0.104535066055E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) :-0.5659833E+01 (-0.1840111E+01)
number of electron 1185.0000025 magnetization
augmentation part 64.5568897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6269
1.8740 1.8740 1.2395 1.2395 0.8282 0.6870 0.6870 0.4895 0.4895 0.3681
0.3681 0.2549 0.2549 0.1673 0.1673 0.1024 0.1024 0.0911
free energy = -0.105106806343E+04 energy without entropy= -0.105093581298E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.6666083E+01 (-0.1275422E+01)
number of electron 1184.9999994 magnetization
augmentation part 64.8104668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6181
1.9372 1.9372 1.2095 1.2095 0.8305 0.7436 0.7436 0.4991 0.4991 0.3893
0.3893 0.2710 0.2710 0.1787 0.1702 0.1702 0.1012 0.1012 0.0913
free energy = -0.105773414623E+04 energy without entropy= -0.105763245044E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 2044
total energy-change (2. order) : 0.3789828E+01 (-0.1630043E+01)
number of electron 1185.0000096 magnetization
augmentation part 65.6103201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6175
2.0114 2.0114 1.2250 1.2250 0.8777 0.7547 0.7547 0.5128 0.5128 0.4240
0.4240 0.2984 0.2984 0.1842 0.1842 0.1787 0.1787 0.1016 0.1016 0.0913
free energy = -0.105394431810E+04 energy without entropy= -0.105393032198E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.7451623E+01 (-0.9008180E+00)
number of electron 1185.0000047 magnetization
augmentation part 64.2475951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6221
2.7471 1.4207 1.2350 1.2350 0.9038 0.7664 0.7664 0.5988 0.5988 0.4567
0.4567 0.3049 0.3049 0.2328 0.2328 0.1742 0.1742 0.1607 0.1014 0.1014
0.0913
free energy = -0.104649269479E+04 energy without entropy= -0.104660525117E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.2792124E+01 (-0.5276610E+00)
number of electron 1185.0000098 magnetization
augmentation part 63.7868665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6131
2.8179 1.2179 1.2179 1.1900 1.1900 0.7685 0.7685 0.6517 0.6517 0.4655
0.4655 0.3112 0.3112 0.2450 0.2450 0.1820 0.1820 0.1813 0.1316 0.1013
0.1013 0.0914
free energy = -0.104370057062E+04 energy without entropy= -0.104353277755E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.9145476E+00 (-0.3695883E+00)
number of electron 1185.0000107 magnetization
augmentation part 64.1217894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6196
3.0203 1.2410 1.2410 1.2736 1.2736 0.7850 0.7850 0.6404 0.6404 0.4588
0.4588 0.3576 0.3576 0.2850 0.2850 0.1836 0.1836 0.1801 0.1700 0.1363
0.1014 0.1014 0.0914
free energy = -0.104278602304E+04 energy without entropy= -0.104275995010E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) : 0.2383391E+01 (-0.3781126E+00)
number of electron 1185.0000060 magnetization
augmentation part 63.0821218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6081
2.8109 1.2340 1.2340 1.3847 1.2412 0.8694 0.8694 0.6553 0.6553 0.4602
0.4602 0.4076 0.4076 0.2969 0.2969 0.2058 0.2058 0.1741 0.1741 0.1507
0.1014 0.1014 0.0914 0.1055
free energy = -0.104040263251E+04 energy without entropy= -0.104047720287E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.1962957E+01 (-0.3487506E+00)
number of electron 1185.0000054 magnetization
augmentation part 63.4654692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6124
2.3652 2.3652 1.2327 1.2327 0.9885 0.8738 0.8738 0.7024 0.7024 0.4933
0.4933 0.4305 0.4305 0.2853 0.2853 0.2641 0.1953 0.1953 0.1800 0.1800
0.1395 0.1014 0.1014 0.0914 0.1066
free energy = -0.103843967562E+04 energy without entropy= -0.103839651437E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 1964
total energy-change (2. order) : 0.7825351E+00 (-0.2787790E+00)
number of electron 1185.0000061 magnetization
augmentation part 63.7621899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6122
2.5557 2.5557 1.2487 1.2487 1.0228 1.0228 0.7087 0.7087 0.6563 0.4971
0.4971 0.4318 0.4318 0.2975 0.2975 0.2632 0.2632 0.1898 0.1761 0.1761
0.1487 0.1014 0.1014 0.1223 0.0914 0.1018
free energy = -0.103765714056E+04 energy without entropy= -0.103754149385E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 1844
total energy-change (2. order) : 0.2323856E+01 (-0.1795685E+00)
number of electron 1185.0000074 magnetization
augmentation part 63.7231918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6142
2.6676 2.6676 1.2678 1.2678 0.9970 0.9970 0.7293 0.7293 0.6561 0.5489
0.5489 0.4432 0.4432 0.3363 0.3363 0.2584 0.2584 0.1978 0.1978 0.1781
0.1781 0.1556 0.1014 0.1014 0.1280 0.0914 0.1000
free energy = -0.103533328488E+04 energy without entropy= -0.103517292533E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) : 0.1649315E+01 (-0.1762452E+00)
number of electron 1185.0000034 magnetization
augmentation part 63.1710876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6069
2.7089 2.7089 1.2778 1.2778 1.0073 1.0073 0.7528 0.7528 0.6335 0.5868
0.5868 0.4491 0.4491 0.3477 0.3477 0.2514 0.2514 0.2569 0.1788 0.1788
0.1944 0.1622 0.1014 0.1014 0.1285 0.0914 0.1076 0.0951
free energy = -0.103368396979E+04 energy without entropy= -0.103353581098E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 30) ---------------------------------------
eigenvalue-minimisations : 1796
total energy-change (2. order) : 0.9808555E+00 (-0.5867977E-01)
number of electron 1185.0000047 magnetization
augmentation part 63.2140032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6141
2.7866 2.7866 1.2904 1.2904 0.9992 0.9992 0.8324 0.8324 0.7023 0.6192
0.6192 0.4585 0.4585 0.3793 0.3793 0.2624 0.2624 0.2565 0.2565 0.1953
0.1775 0.1775 0.1529 0.1014 0.1014 0.0914 0.1210 0.1210 0.0995
free energy = -0.103270311433E+04 energy without entropy= -0.103242360078E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 31) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.1721396E+01 (-0.8247755E-01)
number of electron 1185.0000040 magnetization
augmentation part 63.0435541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6215
2.7972 2.7972 1.2871 1.2871 1.0815 1.0815 0.9955 0.9955 0.6668 0.6668
0.6117 0.4550 0.4550 0.3857 0.3857 0.3419 0.3419 0.2609 0.2609 0.1783
0.1783 0.1795 0.1795 0.1515 0.1014 0.1014 0.1239 0.0914 0.1084 0.0963
free energy = -0.103098171829E+04 energy without entropy= -0.103071509449E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 32) ---------------------------------------
eigenvalue-minimisations : 2036
total energy-change (2. order) : 0.1834272E+01 (-0.1675898E+00)
number of electron 1185.0000085 magnetization
augmentation part 63.1304589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6227
2.8580 2.8580 1.2740 1.2740 1.3132 1.3132 0.9083 0.9083 0.6787 0.6787
0.5243 0.4539 0.4539 0.4290 0.4290 0.3657 0.3657 0.2662 0.2662 0.1975
0.1791 0.1791 0.1784 0.1784 0.1495 0.1014 0.1014 0.1278 0.0914 0.1048
0.0971
free energy = -0.102914744616E+04 energy without entropy= -0.102900220577E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 33) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) : 0.1840922E+01 (-0.8891885E-01)
number of electron 1185.0000071 magnetization
augmentation part 63.0729448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6192
2.9044 2.9044 1.2694 1.2694 1.2793 1.2793 1.0008 1.0008 0.6839 0.6839
0.4564 0.4564 0.4839 0.4839 0.4982 0.3525 0.3525 0.2615 0.2615 0.2311
0.2082 0.2082 0.1783 0.1783 0.1014 0.1014 0.1511 0.1511 0.1293 0.0914
0.1053 0.0973
free energy = -0.102730652436E+04 energy without entropy= -0.102702651174E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 34) ---------------------------------------
eigenvalue-minimisations : 1804
total energy-change (2. order) : 0.1077794E+01 (-0.1185015E+00)
number of electron 1185.0000066 magnetization
augmentation part 62.9806828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6158
2.9602 2.9602 1.4638 1.4638 1.2635 1.2635 0.8131 0.8131 0.6915 0.6915
0.6592 0.5393 0.5393 0.4479 0.4479 0.3439 0.3439 0.3048 0.2627 0.2627
0.1777 0.1777 0.1924 0.1924 0.1684 0.1545 0.1014 0.1014 0.1302 0.0914
0.1054 0.0964 0.0945
free energy = -0.102622873046E+04 energy without entropy= -0.102597087778E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 35) ---------------------------------------
eigenvalue-minimisations : 1804
total energy-change (2. order) : 0.8105804E+00 (-0.2928177E-01)
number of electron 1185.0000072 magnetization
augmentation part 62.8687492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6145
3.0214 3.0214 1.4383 1.4383 1.2633 1.2633 0.8423 0.8423 0.7044 0.7044
0.7417 0.5758 0.5758 0.4462 0.4462 0.3531 0.3531 0.2917 0.2917 0.2611
0.2611 0.1945 0.1779 0.1779 0.1590 0.1590 0.1495 0.1014 0.1014 0.1336
0.0914 0.1066 0.1066 0.0968
free energy = -0.102541815001E+04 energy without entropy= -0.102514316544E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 36) ---------------------------------------
eigenvalue-minimisations : 1804
total energy-change (2. order) : 0.4149789E+00 (-0.3754140E-01)
number of electron 1185.0000041 magnetization
augmentation part 62.8562619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6070
3.0767 3.0767 1.4479 1.4479 1.2609 1.2609 0.8183 0.8183 0.7213 0.7213
0.7188 0.6224 0.6224 0.4466 0.4466 0.3533 0.3533 0.3237 0.3237 0.2600
0.2600 0.1782 0.1782 0.1904 0.1740 0.1740 0.1485 0.1014 0.1014 0.1303
0.1035 0.1035 0.0988 0.0914 0.0918
free energy = -0.102500317106E+04 energy without entropy= -0.102467119669E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 37) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) : 0.4233259E+00 (-0.1070164E-01)
number of electron 1185.0000057 magnetization
augmentation part 62.9718332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6086
3.1700 3.1700 1.4976 1.4976 1.2564 1.2564 0.8158 0.8158 0.7358 0.7358
0.6774 0.6774 0.7012 0.4478 0.4478 0.3576 0.3576 0.3354 0.3354 0.2568
0.2568 0.2256 0.1791 0.1791 0.1866 0.1866 0.1528 0.1528 0.1014 0.1014
0.1295 0.0914 0.1107 0.1107 0.1039 0.0966
free energy = -0.102457984515E+04 energy without entropy= -0.102426665053E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 38) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.5678351E+00 (-0.7138777E-02)
number of electron 1185.0000054 magnetization
augmentation part 62.8558806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6081
3.1756 3.1756 1.5450 1.5450 1.2556 1.2556 0.9074 0.9074 0.8171 0.6735
0.6735 0.6857 0.6857 0.4480 0.4480 0.3837 0.3837 0.3434 0.3434 0.2829
0.2608 0.2608 0.1999 0.1999 0.1778 0.1778 0.1593 0.1475 0.1475 0.1014
0.1014 0.1324 0.0914 0.1040 0.1040 0.0962 0.1006
free energy = -0.102401201003E+04 energy without entropy= -0.102369508344E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 39) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) : 0.4338573E+00 (-0.6087714E-02)
number of electron 1185.0000052 magnetization
augmentation part 62.7699224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6084
3.0592 3.0592 1.6568 1.6568 1.2515 1.2515 0.9413 0.9413 0.8626 0.7620
0.7620 0.6781 0.6781 0.4764 0.4764 0.4507 0.4507 0.3451 0.3451 0.2981
0.2585 0.2585 0.2020 0.2020 0.1781 0.1781 0.1665 0.1665 0.1513 0.1014
0.1014 0.1332 0.1195 0.0914 0.0966 0.1031 0.1041 0.1041
free energy = -0.102357815274E+04 energy without entropy= -0.102324035182E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 40) ---------------------------------------
eigenvalue-minimisations : 2140
total energy-change (2. order) : 0.5144418E+00 (-0.3482018E-01)
number of electron 1185.0000058 magnetization
augmentation part 63.0742845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6006
2.6391 2.6391 1.8497 1.8497 1.2521 1.2521 1.2048 0.8846 0.8846 0.8569
0.8569 0.6768 0.6768 0.5316 0.5316 0.4497 0.4497 0.3479 0.3479 0.2951
0.2951 0.2636 0.2636 0.1784 0.1784 0.1906 0.1906 0.1805 0.1014 0.1014
0.1421 0.1421 0.1343 0.0794 0.0914 0.1077 0.1077 0.1016 0.0960
free energy = -0.102306371097E+04 energy without entropy= -0.102280548371E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 41) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.8922889E+00 (-0.2621657E-01)
number of electron 1185.0000076 magnetization
augmentation part 63.2191915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6092
2.9309 2.4625 2.4625 1.4995 1.4995 1.2526 1.2526 1.0063 1.0063 0.6795
0.6795 0.7049 0.7049 0.5571 0.5571 0.4495 0.4495 0.3503 0.3503 0.3167
0.3167 0.2645 0.2645 0.2011 0.2011 0.2017 0.1785 0.1785 0.1607 0.1495
0.1495 0.1014 0.1014 0.1333 0.1085 0.1085 0.1001 0.0937 0.0914 0.0916
free energy = -0.102217142207E+04 energy without entropy= -0.102200568585E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 42) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) : 0.5577500E+00 (-0.1362451E-01)
number of electron 1185.0000070 magnetization
augmentation part 63.0586931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5955
2.5920 2.5920 2.4966 1.5379 1.5379 1.2524 1.2524 0.9941 0.9941 0.6791
0.6791 0.7236 0.7236 0.5569 0.5569 0.4491 0.4491 0.3474 0.3474 0.2986
0.2986 0.2731 0.2731 0.2028 0.2028 0.1966 0.1780 0.1780 0.1760 0.1760
0.1014 0.1014 0.1366 0.1366 0.1388 0.1075 0.1075 0.0914 0.0837 0.1013
0.0959
free energy = -0.102161367206E+04 energy without entropy= -0.102138393788E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 43) ---------------------------------------
eigenvalue-minimisations : 1708
total energy-change (2. order) : 0.9980110E-01 (-0.5705604E-02)
number of electron 1185.0000078 magnetization
augmentation part 63.0992362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5814
2.5928 2.5928 2.4953 1.5378 1.5378 1.2524 1.2524 0.9940 0.9940 0.6791
0.6791 0.7238 0.7238 0.5570 0.5570 0.4491 0.4491 0.3474 0.3474 0.2985
0.2985 0.2731 0.2731 0.0011 0.2031 0.2031 0.1965 0.1780 0.1780 0.1762
0.1762 0.1014 0.1014 0.1385 0.1369 0.1369 0.0838 0.0914 0.1075 0.1075
0.1013 0.0959
free energy = -0.102151387096E+04 energy without entropy= -0.102128416158E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 44) ---------------------------------------
eigenvalue-minimisations : 1564
total energy-change (2. order) : 0.1391493E-01 (-0.3710712E-03)
number of electron 1185.0000078 magnetization
augmentation part 63.1018370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5800
2.8693 2.8693 1.7595 1.7595 1.4983 1.2516 1.2516 0.9666 0.9666 0.7624
0.7624 0.6771 0.6771 0.5450 0.5450 0.4499 0.4499 0.2625 0.2625 0.3493
0.3493 0.3138 0.3138 0.2650 0.2650 0.2045 0.2045 0.2025 0.1785 0.1785
0.1572 0.1572 0.1526 0.1014 0.1014 0.1352 0.1352 0.1081 0.1081 0.0914
0.0866 0.1009 0.0954
free energy = -0.102149995603E+04 energy without entropy= -0.102127095352E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 45) ---------------------------------------
eigenvalue-minimisations : 1828
total energy-change (2. order) : 0.3239965E-02 (-0.3127525E-02)
number of electron 1185.0000075 magnetization
augmentation part 63.0709428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5800
2.9150 2.9150 1.7497 1.7497 1.5133 1.2512 1.2512 0.9698 0.9698 0.7505
0.7505 0.6767 0.6767 0.5521 0.5521 0.3925 0.3925 0.4503 0.4503 0.3512
0.3512 0.3062 0.3062 0.2697 0.2697 0.2255 0.2255 0.1784 0.1784 0.1920
0.1920 0.1875 0.1014 0.1014 0.1424 0.1424 0.1447 0.1341 0.1086 0.1086
0.0872 0.0914 0.1007 0.0953
free energy = -0.102149671607E+04 energy without entropy= -0.102126937587E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 46) ---------------------------------------
eigenvalue-minimisations : 1852
total energy-change (2. order) : 0.9310982E-01 (-0.3820262E-02)
number of electron 1185.0000076 magnetization
augmentation part 63.0387084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5117
2.5861 1.7855 1.7855 1.8272 1.8272 0.8599 0.8599 0.6023 0.6023 0.6258
0.6258 0.5191 0.5191 0.4772 0.4772 0.3482 0.3482 0.2808 0.2808 0.2308
0.2308 0.2626 0.2626 0.2015 0.2015 0.1796 0.1524 0.1524 0.1232 0.1232
0.0922 0.0922 0.0794 0.1502 0.1354 0.1354 0.1398 0.0908 0.0908 0.1019
free energy = -0.102140360625E+04 energy without entropy= -0.102115481844E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 47) ---------------------------------------
eigenvalue-minimisations : 2036
total energy-change (2. order) :-0.1892305E+01 (-0.2441218E+00)
number of electron 1185.0000103 magnetization
augmentation part 62.1332061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5069
2.5217 1.8315 1.8315 1.8954 1.8954 0.8622 0.8622 0.5663 0.5663 0.6235
0.6235 0.5139 0.5139 0.4729 0.4729 0.2007 0.2007 0.3493 0.3493 0.3076
0.2757 0.2757 0.2389 0.2263 0.2263 0.1791 0.1791 0.1822 0.1596 0.1596
0.1474 0.1474 0.1122 0.1122 0.0996 0.0996 0.0870 0.0870 0.0917 0.1012
0.1352
free energy = -0.102329591084E+04 energy without entropy= -0.102316921012E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 48) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.1852275E+01 (-0.2278161E-01)
number of electron 1185.0000093 magnetization
augmentation part 62.1723633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4976
2.5338 1.8979 1.8979 1.8347 1.8347 0.8669 0.8669 0.5961 0.5961 0.6242
0.6242 0.5054 0.5054 0.4741 0.4741 0.0464 0.3462 0.3462 0.1871 0.1871
0.3193 0.2796 0.2796 0.2262 0.2262 0.2319 0.1849 0.1849 0.1824 0.1599
0.1599 0.1473 0.1473 0.1104 0.1104 0.1003 0.1003 0.0873 0.0873 0.0923
0.1011 0.1346
free energy = -0.102144363549E+04 energy without entropy= -0.102125843556E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 49) ---------------------------------------
eigenvalue-minimisations : 1636
total energy-change (2. order) : 0.2485993E+00 (-0.1537408E-01)
number of electron 1185.0000086 magnetization
augmentation part 62.2253594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4950
2.4785 1.9604 1.9604 1.8430 1.8430 0.8497 0.8497 0.4464 0.4464 0.6280
0.6280 0.5619 0.5619 0.3677 0.3677 0.4602 0.4602 0.3520 0.3520 0.3141
0.2515 0.2515 0.2372 0.2372 0.2351 0.1912 0.1912 0.1186 0.1186 0.1856
0.1631 0.1631 0.1448 0.1448 0.1091 0.1091 0.1012 0.1012 0.0869 0.0869
0.0920 0.1012 0.1346
free energy = -0.102119503621E+04 energy without entropy= -0.102099405115E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 50) ---------------------------------------
eigenvalue-minimisations : 1948
total energy-change (2. order) : 0.1516343E+00 (-0.2145567E-01)
number of electron 1185.0000072 magnetization
augmentation part 62.3919491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5088
2.5249 1.9729 1.9729 1.8446 1.8446 0.6109 0.6109 0.8663 0.8663 0.6276
0.6276 0.4562 0.4562 0.5641 0.5641 0.4562 0.4562 0.3957 0.3957 0.3497
0.3497 0.2325 0.2325 0.2505 0.2505 0.2490 0.1855 0.1855 0.1940 0.1279
0.1279 0.1646 0.1646 0.1434 0.1434 0.1013 0.1013 0.1084 0.1084 0.0869
0.0869 0.0915 0.1010 0.1348
free energy = -0.102104340193E+04 energy without entropy= -0.102073062515E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 51) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.1257901E+01 (-0.2297581E+00)
number of electron 1185.0000061 magnetization
augmentation part 62.5007591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4809
2.4508 1.8968 1.8968 1.5502 1.1385 0.6668 0.6668 0.7779 0.7779 0.6581
0.6581 0.4846 0.4846 0.4167 0.4167 0.4306 0.4306 0.2771 0.2771 0.2854
0.2078 0.2078 0.1918 0.1787 0.1787 0.1246 0.1246 0.0576 0.1456 0.1095
0.1095 0.1275 0.1275 0.0938 0.0938 0.0833 0.0947 0.0947 0.1256 0.1184
free energy = -0.102230130310E+04 energy without entropy= -0.102201906174E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 52) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.1453247E-02 (-0.4301952E-01)
number of electron 1185.0000069 magnetization
augmentation part 62.7833930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4882
2.4532 1.9047 1.9047 1.4252 1.4252 0.6695 0.6695 0.8174 0.8174 0.7710
0.6329 0.6329 0.4837 0.4837 0.4352 0.3868 0.3868 0.2888 0.2888 0.2699
0.2699 0.2093 0.2093 0.1963 0.1780 0.1780 0.0493 0.1242 0.1242 0.1436
0.1097 0.1097 0.1300 0.1300 0.0929 0.0929 0.0845 0.0930 0.0969 0.1263
0.1192
free energy = -0.102229984985E+04 energy without entropy= -0.102204185419E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 53) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) :-0.4867638E-01 (-0.6350840E-02)
number of electron 1185.0000062 magnetization
augmentation part 62.7269814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4947
2.4570 1.9827 1.9827 1.8631 1.0068 1.0068 0.6510 0.6510 0.7073 0.7073
0.7280 0.7280 0.4919 0.4919 0.3947 0.3947 0.4171 0.4171 0.3006 0.3006
0.2546 0.2546 0.1999 0.1999 0.1998 0.1799 0.1799 0.0554 0.1251 0.1251
0.1078 0.1078 0.0800 0.0945 0.0945 0.1433 0.1308 0.1308 0.0936 0.0953
0.1241 0.1206
free energy = -0.102234852623E+04 energy without entropy= -0.102207427281E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 54) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) : 0.2225087E+00 (-0.2106928E-02)
number of electron 1185.0000067 magnetization
augmentation part 62.7229313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5007
1.9983 1.9983 2.2712 2.0729 1.1097 1.1097 0.6439 0.6439 0.7124 0.7124
0.7344 0.7344 0.5023 0.5023 0.4621 0.4621 0.4227 0.3755 0.3755 0.2825
0.2825 0.2092 0.2092 0.2808 0.2671 0.1804 0.1804 0.0530 0.1772 0.1226
0.1226 0.1129 0.1129 0.0883 0.0883 0.1436 0.1315 0.1315 0.0837 0.0922
0.0981 0.1099 0.1245
free energy = -0.102212601749E+04 energy without entropy= -0.102185771801E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 55) ---------------------------------------
eigenvalue-minimisations : 1996
total energy-change (2. order) : 0.3671302E+00 (-0.3006806E-02)
number of electron 1185.0000068 magnetization
augmentation part 62.7081673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5106
2.4351 2.4351 1.7988 1.7988 1.2675 1.2675 0.6182 0.6182 0.7562 0.7562
0.7453 0.7453 0.4892 0.4892 0.5698 0.5698 0.4257 0.3762 0.3762 0.2121
0.2121 0.2963 0.2963 0.2706 0.2706 0.2120 0.1802 0.1802 0.1798 0.1213
0.1213 0.0615 0.1083 0.1083 0.0813 0.0934 0.0934 0.0967 0.0967 0.1420
0.1196 0.1196 0.1275 0.1275
free energy = -0.102175888724E+04 energy without entropy= -0.102149502409E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 56) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.5418288E+00 (-0.4611949E-02)
number of electron 1185.0000074 magnetization
augmentation part 62.6886374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4768
2.3596 2.3596 1.4057 1.3210 1.3210 0.5814 0.5814 0.7875 0.7875 0.7826
0.5663 0.5663 0.5242 0.5242 0.4203 0.4203 0.3421 0.3421 0.2713 0.2249
0.2249 0.2126 0.2126 0.0258 0.0361 0.1886 0.1403 0.1403 0.1548 0.1548
0.1471 0.1471 0.1198 0.1198 0.0842 0.0842 0.0882 0.1014 0.1002 0.1002
free energy = -0.102121705840E+04 energy without entropy= -0.102095462946E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 57) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.2500787E+00 (-0.9978034E-02)
number of electron 1185.0000067 magnetization
augmentation part 62.7187925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4913
2.4870 2.4870 1.6096 1.3705 1.3705 0.5658 0.5658 0.8863 0.7878 0.7878
0.5722 0.5722 0.5888 0.5090 0.5090 0.3757 0.3757 0.2828 0.2828 0.2813
0.2637 0.0320 0.0320 0.2135 0.2135 0.2237 0.2042 0.1557 0.1557 0.1524
0.1524 0.1563 0.1367 0.1146 0.1146 0.0855 0.0855 0.0884 0.0992 0.0981
0.0981
free energy = -0.102146713715E+04 energy without entropy= -0.102120352383E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 58) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.1777531E+00 (-0.1347305E-02)
number of electron 1185.0000070 magnetization
augmentation part 62.7031415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4937
2.5120 2.5120 1.6154 1.4046 1.4046 0.5919 0.5919 0.9066 0.8108 0.8108
0.5923 0.5923 0.5916 0.4852 0.4852 0.3904 0.3904 0.3762 0.2857 0.2857
0.2177 0.2177 0.2500 0.2500 0.2459 0.0230 0.1942 0.1428 0.1428 0.0450
0.1558 0.1558 0.1496 0.1391 0.0968 0.0968 0.1030 0.1030 0.0907 0.0907
0.0884 0.1013
free energy = -0.102128938408E+04 energy without entropy= -0.102102661418E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 59) ---------------------------------------
eigenvalue-minimisations : 1708
total energy-change (2. order) : 0.4114439E-01 (-0.5447041E-03)
number of electron 1185.0000069 magnetization
augmentation part 62.6985624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4902
2.5020 2.5020 1.5427 1.5427 1.4403 0.9046 0.8560 0.8560 0.4635 0.4635
0.6209 0.6209 0.5672 0.4663 0.4663 0.4291 0.4291 0.2519 0.2519 0.3155
0.3155 0.3244 0.2612 0.2612 0.2474 0.0225 0.2085 0.1934 0.1458 0.1458
0.1677 0.1677 0.0537 0.1542 0.1370 0.1110 0.1110 0.0842 0.0842 0.0994
0.0994 0.0910 0.1013
free energy = -0.102124823969E+04 energy without entropy= -0.102098169905E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 60) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) : 0.7002781E-01 (-0.2886015E-03)
number of electron 1185.0000069 magnetization
augmentation part 62.6985624 magnetization
free energy = -0.102117821188E+04 energy without entropy= -0.102090589817E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -52.4363 7 -53.7640 8 -56.0445 9 -53.0406 10 -82.4225
11 -51.8031 12 -53.1977 13 -53.7763 14 -53.9465 15 -55.9307
16 -55.7455 17 -54.0158 18 -56.0362 19 -53.0388 20 -53.7441
21 -51.9529 22 -52.7741 23 -52.8993 24 -52.0735 25 -51.2811
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31 -51.6023 32 -53.5731 33 -52.0419 34 -51.7399 35 -52.4416
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51 -58.2252 52 -53.6493 53 -90.4835 54 -88.2083 55 -87.6272
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61 -89.4270 62 -88.9923 63 -87.4735 64 -89.4706 65 -89.7178
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321 -35.9480
E-fermi : 1.7351 XC(G=0): -8.6191 alpha+bet : -8.4775
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.464 13.919 0.057 -0.033 -0.043 -0.218 0.128 0.162
13.919 18.513 0.075 -0.043 -0.056 -0.289 0.170 0.215
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-0.033 -0.043 0.091 -4.401 -0.066 -0.155 8.560 0.113
-0.043 -0.056 0.104 -0.066 -4.425 -0.177 0.113 8.600
-0.218 -0.289 8.712 -0.155 -0.177 -19.043 0.268 0.304
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0.162 0.215 -0.177 0.113 8.600 0.304 -0.195 -18.849
total augmentation occupancy for first ion, spin component: 1
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-0.373 0.292 -0.022 0.021 0.131 -0.023 0.015 0.026
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1456.59551 1456.59551 1456.59551
Ewald -8863.27255-10868.96636 -8307.59503 -123.37608 -1062.46879 981.36592
Hartree 11325.57243 10376.07157 10789.38831 75.61333 68.51740 195.93676
E(xc) -5148.07323 -5145.16118 -5156.09088 -0.84859 3.87705 -1.46468
Local -18027.16342-15109.76470-17704.93561 164.20719 519.83006 -1062.63905
n-local -820.40644 -933.39193 -680.55129 -13.42959 -86.37627 64.55419
augment 333.01512 347.75365 315.90148 5.88661 9.54099 -6.42794
Kinetic 20678.36939 20804.88878 20614.17161 32.97317 66.07684 -58.55655
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 934.6368012 928.0253413 1326.8840975 141.0260340 -481.0027127 112.7686530
in kB 428.4426771 425.4119474 608.2510065 64.6471137 -220.4943029 51.6937740
external PRESSURE = 487.3685437 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3495.11
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.133E+03 0.180E+03 -.108E+03 0.205E+03 -.279E+03 0.166E+03 -.348E+01 0.441E+01 -.106E+01 0.401E+00 0.319E+00 -.496E-01
0.265E+03 0.852E+02 -.218E+02 -.372E+03 -.106E+03 0.270E+02 -.821E+01 0.611E+00 0.260E+01 -.357E+00 0.149E+00 -.313E+00
0.694E+00 0.118E+03 -.141E+03 0.125E+01 -.122E+03 0.156E+03 0.875E+00 0.340E+01 -.827E+01 -.571E-01 0.126E+00 0.499E-01
-.337E+02 0.153E+02 -.214E+02 0.125E+03 -.733E-01 0.155E+02 0.165E+02 0.230E+01 -.215E+01 -.504E+00 0.120E+00 -.240E+00
-.436E+02 0.500E+02 0.874E+02 0.556E+02 -.673E+02 -.940E+02 -.133E+02 0.210E+02 0.950E+01 0.496E+00 -.280E+01 0.479E+00
0.481E+02 -.521E+02 0.736E+02 -.566E+02 0.665E+02 -.943E+02 -.185E+01 0.604E+01 -.106E+02 0.523E-01 -.316E+00 0.126E+00
0.526E+02 0.157E+02 -.507E+00 -.565E+02 -.219E+02 0.325E+01 -.610E-01 0.653E+00 0.264E+01 0.363E+00 -.146E+00 0.133E-01
0.160E+03 -.626E+02 -.918E+02 -.206E+03 0.985E+02 0.105E+03 0.188E+02 -.157E+02 -.518E+01 -.394E+00 0.744E+00 -.273E+00
0.251E+02 0.616E+02 0.204E+01 -.252E+02 -.676E+02 -.101E+01 -.127E+01 0.595E+00 0.120E+01 0.116E+01 0.565E+01 -.234E+01
0.164E+03 0.188E+03 -.199E+03 -.954E+03 -.154E+04 0.691E+03 0.537E+01 0.109E+02 -.350E+01 -.183E+00 -.103E+00 -.241E+00
0.204E+02 0.766E+02 -.264E+02 -.236E+02 -.755E+02 0.255E+02 0.708E+01 -.879E-01 0.959E+01 -.131E+00 -.148E-01 -.176E+00
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-.176E+03 0.179E+03 0.878E+01 0.227E+03 -.226E+03 -.755E+01 -.212E+02 0.200E+02 -.846E+00 -.115E+00 -.724E+00 -.325E+00
0.328E+02 -.461E+02 0.729E+02 -.343E+02 0.514E+02 -.789E+02 -.183E+01 -.486E+01 0.160E+01 -.476E+00 -.545E+00 0.252E+00
-.553E+02 0.547E+02 -.315E+03 0.931E+02 -.844E+02 0.462E+03 0.124E+01 -.326E+01 0.154E+02 -.759E+00 0.608E+00 -.569E+00
0.513E+02 -.454E+02 0.575E+02 -.849E+02 0.749E+02 -.206E+03 -.613E+01 0.328E+01 -.883E+01 -.548E+00 0.519E+00 -.333E+00
0.171E+02 0.524E+02 0.611E+02 -.208E+02 -.514E+02 -.628E+02 0.458E+01 -.435E+00 0.180E+01 0.198E+00 -.571E+00 0.229E+00
0.369E+03 0.898E+02 -.377E+02 -.518E+03 -.835E+02 0.599E+02 0.259E+02 -.136E+01 -.360E+01 0.121E-01 0.343E+00 -.178E+00
0.106E+01 -.113E+03 0.969E+02 -.485E+01 0.120E+03 -.102E+03 0.517E+01 0.346E+00 0.253E+01 0.287E+00 -.713E+00 0.476E+00
-.203E+03 0.107E+03 -.316E+02 0.208E+03 -.115E+03 0.382E+02 0.905E-01 0.508E+01 -.411E+01 -.426E+00 0.335E+00 0.814E+00
-.378E+02 0.123E+02 0.825E+02 0.369E+02 -.142E+02 -.864E+02 0.691E+00 0.338E+00 0.214E+01 0.161E-01 0.130E+01 0.111E+01
-.103E+03 -.803E+02 -.851E+02 0.105E+03 0.817E+02 0.871E+02 0.585E+00 -.476E+00 -.180E+01 -.357E+01 -.895E+00 -.856E+00
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-.174E+02 -.185E+02 -.106E+03 0.227E+02 0.207E+02 0.113E+03 0.285E+00 0.175E+01 -.155E+00 -.587E+00 -.544E+00 -.163E+00
0.454E+02 -.776E+02 0.718E+02 -.558E+02 0.806E+02 -.785E+02 0.189E+01 0.127E+00 0.153E+01 0.579E+01 -.281E+01 0.655E+01
0.178E+02 0.763E+02 -.166E+02 -.171E+02 -.788E+02 0.128E+02 -.150E+01 0.133E+01 0.164E+01 0.200E+00 0.968E+00 0.495E+00
0.666E+02 -.153E+03 0.124E+03 -.695E+02 0.164E+03 -.133E+03 0.229E+01 -.221E+01 0.282E+01 0.288E+00 0.189E+00 0.168E+00
-.981E+02 -.127E+01 0.192E+03 0.985E+02 0.240E+01 -.193E+03 0.144E+01 -.111E+01 0.670E+00 -.143E+01 0.182E+00 0.811E+00
0.466E+02 -.120E+03 -.321E+02 -.425E+02 0.120E+03 0.324E+02 -.144E+01 -.138E+01 0.272E+01 -.216E+00 -.200E+01 -.697E+00
0.136E+03 -.879E+02 -.142E+02 -.143E+03 0.953E+02 0.124E+02 0.560E+01 -.594E+01 0.495E+01 0.247E+00 0.645E+00 -.282E-01
0.450E+02 -.786E+02 -.290E+02 -.427E+02 0.742E+02 0.279E+02 -.180E+01 0.448E+00 0.293E+01 0.171E+00 0.161E+00 -.126E+01
-.259E+02 0.199E+03 -.872E+02 0.213E+02 -.214E+03 0.912E+02 0.157E+01 0.511E+01 -.605E+00 -.281E+00 -.274E+00 -.233E+00
0.909E+02 0.272E+02 -.148E+02 -.945E+02 -.276E+02 0.149E+02 0.243E+01 0.778E+00 0.142E+00 0.518E+00 0.700E+00 -.306E+00
0.486E+02 0.417E+02 0.173E+02 -.452E+02 -.436E+02 -.162E+02 0.282E+00 0.261E+01 0.115E+01 -.246E+00 0.433E+00 0.144E+00
-.633E+02 0.150E+02 -.407E+02 0.618E+02 -.191E+02 0.372E+02 -.730E+00 0.402E+00 0.877E+00 0.648E+00 -.770E-01 -.171E+00
0.166E+03 0.869E+02 0.121E+03 -.179E+03 -.895E+02 -.133E+03 0.305E+01 0.128E+01 0.240E+01 0.348E+00 0.144E+00 -.437E-01
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-----------------------------------------------------------------------------------------------
0.165E+03 -.177E+03 0.592E+03 0.223E-11 -.181E-12 0.311E-11 -.187E+03 0.178E+03 -.614E+03 0.218E+02 -.135E+01 0.210E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.28731 0.46422 2.61664 69.052657 -93.534751 57.506423
4.02074 3.82492 8.75065 -116.437660 -20.130471 7.476591
10.95107 3.70865 8.74592 2.762742 -0.302744 7.114055
4.87410 3.98065 8.70249 106.910562 17.641770 -8.291745
11.34575 7.23857 7.18502 -0.802564 1.024051 3.377585
3.89759 5.68155 13.35275 -10.296821 20.126681 -31.240611
1.11009 10.15555 12.00280 -3.623986 -5.694604 5.394603
3.27457 0.50077 6.23354 -27.006488 21.001305 7.756260
10.45342 14.93708 5.29961 -0.203785 0.317128 -0.113636
3.23871 11.81047 0.88701 -784.467583 -1336.650697 488.666386
10.59545 3.80398 7.61014 3.678471 0.943951 8.550226
8.95318 10.21690 1.83511 69.707002 -39.816232 13.382081
9.69858 5.83338 1.68087 29.056797 -27.519288 0.063645
7.29677 6.95146 12.01757 -3.745694 -0.128847 -4.127065
5.26305 14.30613 2.37750 38.214051 -32.305653 161.228142
5.07989 14.45817 1.62604 -40.220624 33.336136 -157.793595
12.65892 5.17278 9.57509 1.119086 0.064113 0.351773
12.92499 2.74579 5.39488 -122.879284 5.359745 18.502096
1.31952 11.20919 11.29916 1.662071 6.084283 -2.054760
9.35399 13.76555 12.57661 4.762690 -2.323055 3.363576
9.29627 0.34100 10.67551 -0.166088 -0.276278 -0.645996
5.70215 10.68789 5.70204 -1.118394 -0.030656 -0.719450
6.70099 5.71405 11.76616 -0.481073 -2.248490 -0.537530
7.93124 7.01814 13.13517 5.076612 3.479763 6.288907
11.44788 10.97799 8.30282 -2.703123 0.361050 1.348922
13.10445 0.11565 12.22423 -0.559046 -0.120521 -1.653545
1.06798 0.05575 13.62775 -0.302831 9.229741 -5.272841
4.72376 12.75170 9.71844 0.458091 0.214691 -0.068829
9.63145 6.68981 4.12963 2.482689 -3.871326 2.291399
3.62502 2.94693 5.08417 -1.183087 2.093497 3.096636
11.18227 12.01509 1.01994 0.680834 -3.769412 0.481241
4.56138 8.99087 0.41381 -3.305937 -10.174142 3.145914
14.21992 15.30358 1.50906 -0.648151 1.098545 -0.107821
5.57107 1.71214 1.29597 3.439036 1.118607 2.357160
15.75758 4.24515 5.91051 -1.558722 -3.711188 -2.789751
15.09897 3.12230 2.95134 -8.826665 -1.203428 -9.458622
1.37933 5.60566 9.18284 1.588415 5.842028 -0.732831
4.20725 7.16119 8.06423 0.699629 -0.121013 2.046954
2.23189 8.13677 10.58046 -22.213033 26.415361 -41.203438
4.30375 0.69296 9.32139 0.722121 1.407208 -0.706839
3.63164 1.27461 2.98039 -0.460774 -5.239264 2.396330
14.13710 1.69305 7.98474 -0.625339 -0.335730 -0.065512
2.41955 3.12436 12.26043 -0.372294 1.557456 -0.926430
11.50126 8.71854 6.25593 -1.038186 0.371326 -8.263027
15.09035 13.45781 8.60569 -2.194567 3.602775 -0.185899
0.10873 13.78868 12.55688 0.840493 0.517257 2.195791
12.92684 12.08013 11.36106 -2.477104 -0.982487 -0.477318
6.94025 10.90494 11.28763 -1.945985 1.617005 0.861093
6.60713 12.94181 0.48010 3.972954 3.301997 4.270479
0.19158 0.24533 6.76182 18.108366 -17.235933 -21.671175
6.77653 1.16229 11.53977 -10.029674 -18.200095 109.471808
6.54437 7.41403 4.73723 -0.063363 -2.789519 -6.222748
1.45306 2.87500 8.20896 141.584603 60.509404 46.691219
15.22589 15.38891 3.07244 -2.398785 -0.822816 0.374867
10.10343 14.65351 7.08430 5.681149 4.092472 -2.222614
15.23405 2.22735 9.31225 -0.705074 -2.622805 -0.060309
1.87983 14.63385 8.30113 -6.657915 24.815649 -28.636956
0.74932 4.21530 12.50345 5.919035 -14.008378 10.298272
15.54006 5.18473 1.25274 1.263620 0.308998 0.640220
2.04264 9.97553 1.84281 1.763252 3.059261 0.795494
15.46532 5.31097 4.32731 -1.128687 2.585307 -0.983505
4.34294 8.01817 3.44717 -2.971495 7.408543 4.785925
14.79522 6.06726 6.89242 -4.437542 -2.448650 1.925336
2.75301 7.53497 11.51519 24.741946 -24.729801 45.684442
15.45160 9.72093 12.97084 3.746241 0.089800 -1.892003
1.15868 12.51994 4.68168 -0.820252 -1.417996 -1.479956
15.94362 9.70181 4.04039 0.505251 3.836137 1.879066
1.91138 9.77592 6.37310 -5.622789 3.217589 3.511273
1.11982 0.51092 10.68536 3.594557 1.089143 -0.332148
3.13194 15.82526 1.77754 1.034963 0.197569 0.037131
6.70253 2.77623 0.30949 -2.457103 -0.780766 -1.047212
7.61013 3.25219 2.73079 10.921167 -5.922047 0.347770
7.55257 0.93407 5.14297 0.506979 -0.797398 0.330118
3.51824 14.18743 9.99870 0.854499 -0.254424 1.405531
4.26540 1.02772 11.17241 1.761163 0.872398 -0.578923
4.23385 4.99706 0.78165 19.047694 -14.567570 12.452798
5.68704 2.71146 6.24017 0.252866 0.651877 -1.218623
11.53972 8.84316 1.94111 -72.040747 80.303739 -32.626722
12.12125 10.11429 9.92267 -7.231145 -0.381706 -2.959169
4.59605 5.46740 10.49430 -1.471498 -22.778406 3.636869
3.80702 11.82125 12.08777 0.892097 7.711685 2.051451
7.99953 10.77340 1.67506 -64.349967 37.722551 -10.578752
5.88717 10.73166 3.77463 0.149459 0.572157 1.318980
5.66924 13.88560 4.77505 -76.220808 64.625826 -545.913021
4.62750 7.40663 6.41629 1.326489 -1.970836 -2.920557
6.37006 9.55892 12.57573 0.376117 2.142014 0.830059
6.28534 8.90454 10.13593 -14.754926 -0.024121 4.447652
4.76736 14.60119 12.56983 -15.374507 -46.745510 104.831826
9.61148 1.06907 1.83769 -9.349600 -6.415760 0.440292
12.36620 1.76514 12.96434 -9.614558 -4.644243 -6.249324
9.20607 0.13744 12.47837 2.389361 -0.024151 4.453303
10.87609 15.22581 3.48198 -16.201613 1.723169 5.003273
10.10464 3.71173 6.19496 -5.639010 -0.727229 -9.232238
12.35306 14.63263 9.02404 -6.827213 -1.127689 -5.174630
13.81064 11.84974 9.72783 -0.973398 0.288788 2.161321
12.02641 4.01722 11.33985 -49.878541 98.859032 -402.445306
11.56745 6.55038 12.40603 -4.208358 1.479992 -5.452741
14.09152 9.48731 1.88268 0.762681 0.368487 -1.546827
8.70726 4.92460 4.71552 3.960838 -1.029578 0.894869
13.29350 6.66847 2.46221 6.488419 1.162149 0.397525
12.83132 4.60630 7.62734 -0.839749 1.245109 1.503844
0.92510 8.46299 8.71064 13.179393 -12.746589 -11.420285
9.60314 6.50022 9.20949 -5.035003 -4.534902 -0.083138
14.61924 6.92472 12.67218 -0.854119 0.059888 2.184014
10.06330 8.61015 10.59033 4.346597 -2.763909 -0.216278
15.55215 13.02166 0.71330 4.037171 2.541832 -2.015857
11.14148 11.50879 2.91153 -15.732167 3.091332 -16.188167
14.55634 14.00621 6.71768 20.524980 -9.025948 3.796964
0.50672 5.20320 11.63853 -3.104889 13.497627 -11.323256
1.41084 9.05056 0.90099 -3.951885 -2.997763 -2.500885
15.93504 3.81488 0.20169 0.024609 1.963533 1.433592
14.01820 6.55987 4.04758 1.904790 -0.768995 -2.510161
4.52909 1.97011 5.01275 0.630104 -2.467427 0.725507
5.67856 3.25364 9.27744 5.891971 -4.251130 5.510154
6.86779 1.27601 10.70730 12.107166 16.112374 -111.568563
9.23469 5.41637 10.11668 -1.755273 -4.874429 4.094664
11.05290 1.17749 11.77784 2.161599 3.514060 2.807913
4.86841 10.12232 0.09886 3.768402 8.760287 -2.699359
2.31817 10.04345 3.32239 3.493968 -0.859217 1.825109
0.60140 8.49833 3.40222 0.709371 -3.118423 -1.608049
5.77774 3.55310 4.74330 0.155550 3.291142 1.975041
0.29008 9.78999 5.69736 0.572319 -0.438251 -0.548097
4.82366 6.85745 2.74373 0.892030 -4.583793 -4.830150
4.02235 15.91226 6.03433 26.925164 -22.616540 -6.946813
5.30151 4.79591 7.87375 3.484484 4.894198 -5.272356
3.01807 10.28276 5.49565 2.308501 1.326939 -0.346109
3.81427 7.91470 5.11773 0.715760 0.320924 -2.030082
0.96126 4.41269 9.10471 -1.061442 -4.064788 -0.566494
4.62771 6.77566 10.39526 -0.474723 20.939727 -0.409505
2.38588 8.87224 12.80077 -0.530416 -1.292613 -3.697082
5.75869 13.80998 5.41065 76.160646 -64.295006 542.600568
4.90477 15.00074 11.64532 18.895896 44.625557 -103.145717
0.58585 11.37654 3.44039 -1.903933 -0.012244 3.909458
15.10833 0.79788 3.75111 -0.803878 -1.669791 0.397906
7.44504 15.54972 1.49541 0.094089 -0.578908 -2.264684
2.06096 13.82062 9.22065 4.472501 -24.667336 26.921452
6.37114 7.39708 6.00909 -2.931416 0.449816 5.987802
1.33780 0.34587 8.65564 3.720522 -2.119668 0.920067
3.85921 10.52730 11.59571 0.343779 -8.765010 -4.129399
3.45796 13.33521 12.26514 -0.487356 2.858576 -0.060869
-0.05019 3.21460 3.71631 9.149291 0.139872 8.720228
15.76514 0.22520 10.12127 -4.988037 0.047163 0.098492
7.84553 3.76000 0.41154 3.840405 3.173982 0.287398
13.57382 1.98113 0.02945 7.192034 3.250973 5.670057
8.71839 6.02280 7.84851 -1.230448 -0.219043 0.653779
10.13242 6.44126 11.66099 2.762625 -1.874684 4.338088
3.57592 4.71566 1.89911 -10.421345 -4.749021 16.924497
7.24505 2.46110 4.74947 0.435496 -2.695850 -0.592910
2.87643 5.39986 5.86140 0.758008 0.537960 0.637186
12.12199 11.31639 3.76432 14.720213 -3.077411 14.347120
8.44164 3.98841 6.23538 -0.834305 1.690704 -1.479643
10.18181 7.31864 8.19186 8.568908 8.016690 -9.539811
11.17453 15.43073 8.21926 -1.173261 -1.074296 -1.015182
9.00916 3.47691 3.79569 -2.297825 3.161527 -2.694488
12.67749 6.59418 13.39097 3.451049 1.652417 3.233054
4.91783 9.70123 2.96890 1.057919 -1.158998 1.227499
8.58561 11.27724 13.02888 -0.877188 -0.571624 1.905117
5.56452 4.23895 0.18968 -0.224571 -1.543290 -0.416452
7.21794 11.52086 3.08168 -2.283049 -1.277823 -0.113839
8.97610 6.47250 1.64712 -29.364767 26.576808 -0.693190
13.56475 9.78895 9.88445 3.779163 -0.807203 -0.765888
7.61500 8.89701 9.86459 13.272868 -1.411807 -5.081182
12.20063 8.12130 2.23206 69.366602 -75.758463 33.672685
11.61507 7.65680 10.26320 -1.899769 2.494873 1.882682
8.18368 0.56471 8.54519 3.290335 2.512948 15.142388
9.82601 9.67189 9.57004 0.732868 3.417399 -2.178573
3.44071 12.15528 0.76147 783.076065 1336.100462 -484.968633
8.07353 1.84018 1.66522 -1.361201 1.313237 2.805101
12.48233 10.10333 1.18927 2.809239 -4.142517 1.697324
6.50993 4.15422 2.77883 -5.827399 5.671812 -0.792235
7.86182 15.37128 13.33732 -0.672609 1.886182 0.841990
4.72947 9.05266 10.34620 1.956761 0.372688 -1.697111
12.29251 13.09655 9.12572 -0.067165 -2.739294 -0.664690
3.30998 0.40186 12.16529 -2.287384 -0.388507 2.874357
1.29762 15.09296 0.62757 1.731763 -7.365908 5.303304
5.83854 12.90024 13.11328 -4.485094 0.745755 -5.025606
9.57566 15.47785 2.50678 1.083145 -0.280051 1.295496
10.43333 1.93294 2.54361 8.499324 7.300101 7.400812
0.85278 1.06097 2.25115 -67.234827 93.852836 -56.035257
10.03121 0.89842 0.43752 1.068397 -2.319087 -11.036742
13.34355 14.49007 6.54410 -18.843187 7.494373 -2.678590
10.60171 4.96885 5.46078 -0.290509 2.336823 -2.254450
13.74102 2.71026 5.27539 122.048300 -6.447446 -18.921170
10.52442 2.38992 5.56197 0.355996 -4.839857 -1.419586
12.18814 15.16985 3.16319 15.434206 -1.197172 -3.484651
14.09447 2.27346 10.32928 -1.220859 2.257477 3.376560
1.89674 15.68431 3.66524 -2.577228 -0.322826 0.325046
12.11839 3.84649 12.04426 50.590017 -98.503654 397.321838
12.01806 8.77461 7.38723 2.899656 -2.583995 6.240113
13.94037 5.75402 11.73284 1.025765 0.983607 -2.449676
0.32043 5.26087 2.78556 -0.775150 1.818387 -0.324919
14.35692 7.87725 1.52738 -1.275437 0.573314 1.156822
14.48429 8.61401 12.24221 0.988387 -2.641032 1.125568
13.98791 5.27292 1.67095 0.553703 0.134951 -0.979279
15.51915 6.92609 5.91295 3.561413 2.470699 -2.955862
11.94060 6.10901 2.31315 -6.190007 -4.623508 0.358049
14.36425 9.82359 3.45618 -0.270723 0.328391 -0.441533
14.05773 6.41972 10.11968 -1.494024 -2.737164 0.459403
9.06132 13.72055 7.43152 -5.023939 -2.956211 2.396220
2.23320 8.67621 7.63183 -2.338808 -0.575846 0.109612
13.54661 5.28221 5.56294 -1.385558 0.637664 3.407619
15.82992 6.51993 0.20459 -1.479339 -0.430142 -1.779143
9.20335 8.58035 11.79082 -1.900899 0.492269 4.420462
0.14646 9.34262 9.29121 -13.076486 13.266455 9.123334
8.51499 14.19819 11.78384 -4.032661 1.320460 -4.297932
15.19123 10.28367 0.77529 -1.722506 -1.133575 1.423073
0.50560 13.14313 1.93027 0.626049 0.758968 0.525539
7.92524 0.46268 7.47710 -3.657734 -2.201860 -16.640545
9.82598 11.77798 6.38223 0.525156 -1.107587 -1.195258
0.61398 2.52532 7.93461 -139.422673 -58.000487 -45.549850
7.13228 10.63889 0.24817 0.375154 -0.905296 -2.508676
1.19634 11.11952 7.65018 1.490722 -1.319548 -1.862105
15.89720 13.67784 5.73443 -1.514787 -0.887390 -0.174563
14.19929 12.46838 0.59289 -5.030617 -1.482061 -0.394587
15.07448 11.32621 10.53777 2.521617 1.627850 -0.190002
13.47205 15.11846 9.74265 6.183516 4.525442 4.302109
1.94932 12.08231 11.87057 -0.659617 -0.893683 -0.504719
1.69018 11.18638 10.26906 0.317229 -0.023953 -0.686154
0.27675 11.91188 11.14086 0.246087 -1.867629 -0.421930
10.20570 14.64597 12.91431 -0.077078 0.108583 -0.167464
9.02468 13.44368 13.58603 0.394514 0.298756 0.036522
10.05287 12.97154 12.19579 -0.013281 0.075258 -0.131462
8.55535 15.71123 10.19065 -0.055274 -0.088838 0.044527
9.18017 1.38121 10.36031 0.221188 0.056896 -0.084982
10.30407 -0.00441 10.39523 -0.439408 0.047159 -0.060234
5.54198 9.62718 6.06800 0.303321 0.950910 -0.492717
6.52883 11.13736 6.21020 1.071948 0.339231 0.365643
4.72373 11.22732 5.95518 0.878294 -0.768230 -0.427956
5.64575 5.67221 12.34270 1.415992 0.360434 -0.323839
6.49434 5.32272 10.69061 0.659365 0.316481 0.700337
7.25487 4.83022 12.27870 -0.242352 1.023331 -0.478076
8.10863 8.07035 13.60987 -0.161965 -1.459945 -0.623831
7.60523 6.37485 0.27897 -0.774082 -1.317274 0.511421
9.11459 6.70631 13.02943 -2.195906 0.116352 -0.639057
12.21001 11.18059 7.61015 1.193435 0.554469 -1.249411
10.70750 10.20901 7.97766 0.956514 0.765042 0.158203
10.82137 11.87247 8.55508 0.679483 -0.934490 -0.327258
13.76193 0.57695 11.49772 0.264848 0.048776 -0.315726
13.56186 15.69941 13.03997 1.051224 -1.165285 1.847893
12.33444 15.55627 11.76857 -0.216636 -0.847533 -0.262128
1.50849 0.03417 12.49866 -0.619995 0.222941 0.421403
0.05407 0.53456 13.49056 -0.175743 -0.416681 0.298610
1.72445 0.94111 0.38024 0.061149 0.294666 -0.961981
5.39210 12.88937 8.82645 -0.370909 -0.010163 0.466824
5.41534 12.69199 10.62026 -0.429647 0.073219 -1.031926
4.15299 11.81906 9.59014 0.180837 -0.126675 -0.209748
9.13358 7.28118 3.50459 -2.275762 2.771567 -2.091855
9.96815 7.10707 5.07842 -0.507994 0.048285 -0.020564
10.59745 6.20443 3.64321 -1.653384 0.726563 0.655817
3.88319 3.43868 6.18475 -1.177938 0.420472 -1.078560
3.68070 3.78440 4.39505 -0.164120 0.387675 -0.693064
2.57470 2.60725 5.23882 -0.180312 -0.026994 0.007487
11.28195 12.98608 0.86335 -0.131424 4.848177 -0.682403
12.20028 11.46455 0.69018 -1.918162 2.108611 0.950598
10.40453 11.47136 0.44546 -0.201092 0.528577 0.474286
3.69422 8.85817 1.21278 0.933653 0.193665 -0.883137
4.14986 8.35970 13.20449 0.229218 -0.119347 0.434703
5.39342 8.36822 0.84616 -0.097309 -0.171617 0.143219
13.63272 0.25602 1.54737 0.527764 -0.654398 0.081263
14.85030 15.33346 0.61540 0.197865 -0.074733 0.086502
13.51796 14.46859 1.47342 0.197031 -0.126118 0.133609
6.06108 0.80476 1.71020 -0.170408 0.114122 -0.772397
4.62162 1.60207 0.97834 -3.090612 -0.138632 -1.520888
5.56603 2.48312 2.23386 -0.221939 -1.244032 -2.026827
0.40877 4.68615 6.51827 3.301976 1.635875 2.320618
14.74861 3.98773 6.34290 1.583800 0.372665 -0.212894
0.09677 3.18965 5.53976 -0.024641 1.544014 0.950670
14.42099 4.11882 2.76599 -0.485979 -1.331724 0.533451
15.45911 2.92885 1.86497 -0.852059 -0.152266 0.524138
14.24101 2.36858 3.05984 0.063868 -0.310750 0.330958
1.74299 6.05002 8.15587 -0.342481 -0.796938 0.943310
0.54479 6.43587 9.53835 0.738487 -1.275825 -0.489554
2.24154 5.87321 9.90604 -0.665445 -0.841784 -0.303436
1.50667 15.68466 5.15452 0.779722 0.189580 -1.776680
0.89921 1.35846 5.60194 -0.738280 -0.988700 1.420375
15.90030 15.86730 5.72815 -0.939695 1.590466 0.685236
4.79054 6.26537 8.48127 -0.079514 1.528203 -1.808304
4.34777 7.99415 8.77001 0.148294 0.205182 -0.548512
3.18433 6.84289 8.12148 -0.306784 -0.240393 -0.449835
2.46303 9.23955 10.89285 -0.049682 -1.303240 -0.661334
2.73150 7.99947 9.65222 0.288457 -0.213967 -1.518073
1.15772 8.05127 10.65039 -0.757709 0.112851 0.034011
5.15199 0.02536 9.09502 0.037725 0.137954 0.029867
3.34055 0.25135 9.02684 0.175964 0.499962 0.029682
4.44654 1.64689 8.73015 0.060539 -0.785412 0.504789
4.49596 0.78657 3.63421 -1.420995 0.721058 -1.677172
3.92899 2.10937 2.56102 1.305450 4.170299 -1.708413
2.84552 1.44952 3.72626 0.256193 0.104296 -0.572354
13.30590 2.38928 7.98472 -0.642295 0.040920 -0.023567
14.62928 1.65921 7.06177 -0.120973 0.195348 -1.419280
13.79679 0.71222 8.33455 -0.245061 -0.004046 -0.089751
2.42182 2.14974 12.70113 -0.343671 -0.513187 0.399870
2.64087 3.02278 11.13252 -0.525810 0.201994 1.029935
3.32084 3.69303 12.66460 -1.182015 -0.201471 -0.269408
11.28847 9.70183 5.68789 -0.598373 -0.464763 0.811438
12.11738 8.09007 5.51837 -0.416693 0.574160 -0.155337
10.46610 8.19511 6.27596 -0.781272 -0.054975 -0.330637
15.60485 14.34827 9.20034 -0.940110 -1.470813 -0.945197
14.04727 13.56237 9.26538 2.162075 0.534780 -0.948946
15.57744 12.57782 8.74506 2.547988 -2.723013 -0.370338
15.58774 13.40301 11.73463 -0.884952 -0.670608 -1.072545
15.93001 14.89867 12.60249 -0.390357 -1.353283 -0.364212
1.21561 13.68149 12.44984 -0.788065 0.148698 -0.097276
11.97978 11.38720 11.45121 0.463260 0.862518 0.357927
12.57948 13.08963 11.45548 -0.401556 0.645378 0.418846
13.62375 11.77408 12.09156 0.339335 -0.265135 1.326422
6.35631 11.01228 10.35286 0.019745 -0.045322 -0.049388
6.73017 11.88326 11.92029 0.331099 -1.601119 -1.355713
7.98170 10.83051 11.10243 0.832198 -0.253211 -0.330570
6.84651 14.17240 0.64325 0.264111 -1.727009 0.838014
6.23360 12.67038 1.45736 -0.327086 -0.559527 0.136442
7.68029 12.62440 0.38379 -0.335247 0.172316 -0.508547
15.76565 0.67363 7.24837 -14.892662 14.482807 16.820567
0.31997 14.88697 6.76091 0.951273 2.104476 0.698556
1.71579 0.38629 6.93904 -2.450161 0.172271 -0.300170
7.59446 1.91071 12.44565 -0.433775 0.953860 1.645443
5.66953 1.42204 12.26998 -2.606720 0.476464 -0.709860
6.97757 0.11487 12.29604 -0.353806 0.815852 -0.125238
6.88000 8.32217 4.20293 0.413291 0.414158 0.374127
7.22821 6.54332 4.29039 -0.822031 1.389330 0.962366
5.58470 6.98033 4.18832 2.312263 0.391040 0.737589
-----------------------------------------------------------------------------------
total drift: -0.046561 -0.277311 -0.562879
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1021.1782118834 eV
energy without entropy= -1020.9058981662 energy(sigma->0) = -1021.08744064
d Force =-0.1541208E+04[-0.345E+04, 0.371E+03] d Energy =-0.6115306E+03-0.930E+03
d Force =-0.3638030E+04[-0.753E+04, 0.256E+03] d Ewald =-0.2931578E+04-0.706E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 611.530576 1 .order 1541.207710 -370.987834 3453.403255
(g-gl).g = 0.371E+03 g.g = 0.371E+03 gl.gl = 0.000E+00
g(Force) = 0.371E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.09701 (harmonic = 0.09701) maximal distance =0.08405868
next E = -1650.702760 (d E = -17.99397)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) :-0.5379333E+03 (-0.3141087E+04)
number of electron 1184.9999909 magnetization
augmentation part 53.5053262 magnetization
free energy = -0.155918157326E+04 energy without entropy= -0.155918187868E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) :-0.3591735E+03 (-0.3329740E+03)
number of electron 1185.0000384 magnetization
augmentation part 63.3439502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2977
2.2977
free energy = -0.191835507149E+04 energy without entropy= -0.191841322721E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 2635
total energy-change (2. order) :-0.1540115E+04 (-0.6786424E+03)
number of electron 1184.9999739 magnetization
augmentation part 36.6306498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5742
0.6573 2.4911
free energy = -0.345847013442E+04 energy without entropy= -0.345852215574E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 2379
total energy-change (2. order) : 0.1252917E+04 (-0.4638811E+03)
number of electron 1184.9999931 magnetization
augmentation part 58.1612098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
2.4995 0.5313 0.5313
free energy = -0.220555266866E+04 energy without entropy= -0.220554486816E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 2020
total energy-change (2. order) : 0.3006857E+03 (-0.1630589E+03)
number of electron 1184.9999916 magnetization
augmentation part 66.3481066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0071
2.5052 0.5567 0.4832 0.4832
free energy = -0.190486692480E+04 energy without entropy= -0.190482694086E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) : 0.1116175E+03 (-0.4721611E+02)
number of electron 1184.9999898 magnetization
augmentation part 61.6313718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9210
2.5135 0.5898 0.5898 0.4822 0.4298
free energy = -0.179324941352E+04 energy without entropy= -0.179320669374E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) : 0.6635560E+02 (-0.2069640E+02)
number of electron 1184.9999993 magnetization
augmentation part 58.8214898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8963
2.5236 0.7942 0.7942 0.4898 0.4898 0.2862
free energy = -0.172689381047E+04 energy without entropy= -0.172692039344E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) : 0.2151064E+02 (-0.1805033E+02)
number of electron 1185.0000178 magnetization
augmentation part 55.8918549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8077
2.5282 0.6770 0.6770 0.6526 0.5382 0.2904 0.2904
free energy = -0.170538316755E+04 energy without entropy= -0.170539435161E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) : 0.1650338E+02 (-0.8387125E+01)
number of electron 1185.0000117 magnetization
augmentation part 57.5278012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7506
2.5301 0.8124 0.6887 0.6887 0.3908 0.3908 0.3147 0.1886
free energy = -0.168887978512E+04 energy without entropy= -0.168883561953E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 1852
total energy-change (2. order) : 0.1113485E+02 (-0.4414435E+01)
number of electron 1185.0000021 magnetization
augmentation part 57.5702996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7210
2.5312 0.7908 0.7908 0.8121 0.4259 0.4259 0.2807 0.2159 0.2159
free energy = -0.167774493870E+04 energy without entropy= -0.167774034772E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 1780
total energy-change (2. order) : 0.5844919E+01 (-0.1937306E+01)
number of electron 1185.0000073 magnetization
augmentation part 57.9869999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6994
2.5328 0.9033 0.9033 0.7417 0.5015 0.5015 0.2546 0.2546 0.2081 0.1925
free energy = -0.167190001936E+04 energy without entropy= -0.167182186532E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) : 0.3514687E+01 (-0.1538683E+01)
number of electron 1185.0000037 magnetization
augmentation part 57.6114151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6820
2.5338 1.0146 1.0146 0.7752 0.5253 0.4349 0.3267 0.2658 0.2658 0.2273
0.1178
free energy = -0.166838533240E+04 energy without entropy= -0.166826557505E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) : 0.7053055E+00 (-0.1831535E+01)
number of electron 1185.0000004 magnetization
augmentation part 57.7769993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6794
2.5353 1.1608 1.1608 0.7666 0.5194 0.4733 0.4733 0.2747 0.2747 0.1924
0.1924 0.1291
free energy = -0.166768002692E+04 energy without entropy= -0.166756205395E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) : 0.1963140E+01 (-0.8825858E+00)
number of electron 1185.0000091 magnetization
augmentation part 57.8631572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6692
2.5353 1.2592 1.2592 0.8255 0.5447 0.5447 0.5032 0.2817 0.2817 0.2018
0.2018 0.1306 0.1306
free energy = -0.166571688739E+04 energy without entropy= -0.166569405468E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.2173764E+01 (-0.5016024E+00)
number of electron 1185.0000061 magnetization
augmentation part 58.1823632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6664
2.5362 1.3877 1.3877 0.8840 0.5945 0.5945 0.4311 0.3027 0.3027 0.2276
0.2276 0.2009 0.1265 0.1265
free energy = -0.166354312347E+04 energy without entropy= -0.166344855731E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) :-0.2048248E+01 (-0.5367848E+00)
number of electron 1185.0000059 magnetization
augmentation part 57.5235894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6466
2.5359 1.4171 1.4171 0.9552 0.6234 0.6234 0.4474 0.3036 0.3036 0.2448
0.2448 0.2171 0.1485 0.1251 0.0913
free energy = -0.166559137130E+04 energy without entropy= -0.166559064017E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) : 0.2409954E+01 (-0.2675869E+00)
number of electron 1185.0000104 magnetization
augmentation part 57.7540924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6223
2.5370 1.5935 1.2718 0.9831 0.6428 0.6428 0.4552 0.3195 0.3195 0.2737
0.2228 0.2228 0.1617 0.1249 0.0927 0.0927
free energy = -0.166318141758E+04 energy without entropy= -0.166300112387E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) : 0.3308426E+00 (-0.2963458E+00)
number of electron 1185.0000065 magnetization
augmentation part 57.5527261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6134
2.5402 2.0015 1.0081 1.0081 0.6638 0.6638 0.4647 0.3480 0.3480 0.3167
0.2316 0.2316 0.1632 0.1455 0.1192 0.1192 0.0551
free energy = -0.166285057501E+04 energy without entropy= -0.166267032482E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) : 0.6707027E+00 (-0.1971124E+00)
number of electron 1185.0000083 magnetization
augmentation part 57.1856444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6046
2.5412 2.1471 0.9695 0.9695 0.6608 0.6608 0.6168 0.3710 0.3710 0.2847
0.2630 0.2630 0.1809 0.1809 0.1242 0.1242 0.1007 0.0526
free energy = -0.166217987226E+04 energy without entropy= -0.166195601673E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 2020
total energy-change (2. order) : 0.2163291E+00 (-0.1114475E+00)
number of electron 1185.0000095 magnetization
augmentation part 57.3889052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5906
2.5395 2.1249 0.9988 0.9988 0.6665 0.6665 0.5922 0.4417 0.3745 0.3094
0.3094 0.2228 0.2228 0.2170 0.1547 0.1149 0.1149 0.1001 0.0523
free energy = -0.166196354312E+04 energy without entropy= -0.166158620016E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.2437943E-01 (-0.1150107E+00)
number of electron 1185.0000058 magnetization
augmentation part 57.5522771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5904
2.5453 2.2253 0.8947 0.8947 0.8518 0.8518 0.5664 0.5664 0.3646 0.3646
0.2666 0.2666 0.2337 0.2337 0.1692 0.1397 0.1154 0.1154 0.0911 0.0521
free energy = -0.166198792256E+04 energy without entropy= -0.166171766565E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 2012
total energy-change (2. order) : 0.3595352E-01 (-0.7404984E-01)
number of electron 1185.0000084 magnetization
augmentation part 57.2754544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5776
2.5408 2.1419 1.0267 0.9558 0.8814 0.8814 0.5744 0.5744 0.3587 0.3587
0.2837 0.2837 0.2277 0.2277 0.1731 0.1513 0.1237 0.1237 0.0944 0.0944
0.0521
free energy = -0.166195196904E+04 energy without entropy= -0.166158048152E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 1804
total energy-change (2. order) : 0.6653508E-01 (-0.6281907E-01)
number of electron 1185.0000062 magnetization
augmentation part 57.4531198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5787
2.5497 2.3523 1.0834 1.0834 0.9639 0.6239 0.6239 0.5618 0.4733 0.3403
0.3403 0.2807 0.2458 0.2458 0.1796 0.1796 0.1303 0.1183 0.1183 0.0927
0.0927 0.0521
free energy = -0.166188543396E+04 energy without entropy= -0.166157929927E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 24) ---------------------------------------
eigenvalue-minimisations : 2060
total energy-change (2. order) :-0.1210705E+00 (-0.6658274E-01)
number of electron 1185.0000094 magnetization
augmentation part 57.2424766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5628
2.5447 2.3245 1.1086 1.1086 0.9188 0.6307 0.6307 0.5779 0.5595 0.3434
0.3434 0.2558 0.2558 0.2618 0.1874 0.1874 0.1370 0.1370 0.1224 0.1060
0.0939 0.0521 0.0567
free energy = -0.166200650447E+04 energy without entropy= -0.166161755704E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 25) ---------------------------------------
eigenvalue-minimisations : 1916
total energy-change (2. order) : 0.1483039E+00 (-0.2651981E-01)
number of electron 1185.0000084 magnetization
augmentation part 57.3040145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5518
2.5377 2.2551 1.1178 1.1178 0.9032 0.9032 0.6113 0.6113 0.4381 0.3345
0.3345 0.3227 0.2518 0.2518 0.2125 0.2125 0.1520 0.1504 0.1152 0.1152
0.0892 0.0892 0.0521 0.0642
free energy = -0.166185820061E+04 energy without entropy= -0.166146587313E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 26) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) : 0.3929158E-01 (-0.2069491E-01)
number of electron 1185.0000073 magnetization
augmentation part 57.3932942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5598
2.5339 2.3726 1.2661 1.2661 1.0213 0.6548 0.6548 0.6218 0.6218 0.3482
0.3482 0.2982 0.2982 0.2544 0.2544 0.1924 0.1924 0.1399 0.1399 0.1150
0.1150 0.0868 0.0868 0.0521 0.0596
free energy = -0.166181890903E+04 energy without entropy= -0.166146287309E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 27) ---------------------------------------
eigenvalue-minimisations : 1828
total energy-change (2. order) :-0.9055015E-02 (-0.7004346E-02)
number of electron 1185.0000080 magnetization
augmentation part 57.4034274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5521
2.5266 2.3445 1.2630 1.2630 1.1005 0.7005 0.7005 0.6252 0.6252 0.3544
0.3544 0.3186 0.3186 0.2482 0.2482 0.2287 0.1729 0.1729 0.1393 0.1393
0.1143 0.1143 0.0891 0.0803 0.0521 0.0600
free energy = -0.166182796405E+04 energy without entropy= -0.166144099191E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 28) ---------------------------------------
eigenvalue-minimisations : 1988
total energy-change (2. order) : 0.7391594E-02 (-0.5569354E-02)
number of electron 1185.0000073 magnetization
augmentation part 57.3759498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5501
2.5170 2.3172 1.6481 1.0678 1.0678 0.7419 0.7419 0.6296 0.6296 0.4103
0.4103 0.3252 0.3252 0.2509 0.2509 0.2203 0.2203 0.1768 0.1430 0.1430
0.1226 0.1061 0.1061 0.0892 0.0805 0.0521 0.0601
free energy = -0.166182057245E+04 energy without entropy= -0.166144580800E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 29) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) :-0.2683819E-02 (-0.2838180E-02)
number of electron 1185.0000073 magnetization
augmentation part 57.4290534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5485
2.5127 2.3089 1.7679 1.0871 1.0871 0.8459 0.6454 0.6454 0.5720 0.5720
0.4108 0.3454 0.3454 0.2554 0.2554 0.2375 0.2375 0.1709 0.1709 0.1398
0.1398 0.1141 0.1141 0.0953 0.0876 0.0820 0.0521 0.0601
free energy = -0.166182325627E+04 energy without entropy= -0.166145546038E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 30) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) :-0.2561107E-02 (-0.1297311E-02)
number of electron 1185.0000071 magnetization
augmentation part 57.4135206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5469
2.5128 2.2786 1.8605 1.1283 1.1283 0.9240 0.6426 0.6426 0.6254 0.6254
0.4129 0.3436 0.3436 0.2611 0.2611 0.2461 0.2461 0.1800 0.1800 0.1548
0.1313 0.1313 0.1134 0.1134 0.0895 0.0895 0.0810 0.0521 0.0601
free energy = -0.166182581738E+04 energy without entropy= -0.166147107823E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 31) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) : 0.5679770E-02 (-0.1163807E-02)
number of electron 1185.0000071 magnetization
augmentation part 57.4109970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5399
2.4993 2.3977 1.7333 1.0722 1.0722 1.0257 0.7216 0.7216 0.6203 0.6203
0.4129 0.3426 0.3426 0.2546 0.2546 0.2932 0.2643 0.1950 0.1950 0.1703
0.1397 0.1397 0.1212 0.1117 0.1059 0.0910 0.0850 0.0827 0.0521 0.0601
free energy = -0.166182013761E+04 energy without entropy= -0.166145072024E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 32) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.3941545E-03 (-0.4401412E-03)
number of electron 1185.0000072 magnetization
augmentation part 57.3963712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5396
2.4640 2.4405 1.9280 1.1135 1.1135 0.9120 0.7767 0.6292 0.6292 0.5776
0.5776 0.3484 0.3484 0.3207 0.3207 0.2543 0.2543 0.1960 0.1960 0.1968
0.1558 0.1348 0.1348 0.1182 0.1123 0.1033 0.0906 0.0834 0.0834 0.0521
0.0601
free energy = -0.166182053176E+04 energy without entropy= -0.166144657500E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 33) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) :-0.1303325E-03 (-0.1745062E-03)
number of electron 1185.0000073 magnetization
augmentation part 57.3982694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5423
2.4579 2.4579 2.0714 1.1525 1.1525 1.0121 0.7127 0.6441 0.6441 0.6235
0.6235 0.3413 0.3413 0.3511 0.3511 0.2537 0.2537 0.2192 0.2192 0.1802
0.1802 0.1429 0.1429 0.1226 0.1226 0.1095 0.1011 0.0904 0.0832 0.0832
0.0521 0.0601
free energy = -0.166182066210E+04 energy without entropy= -0.166144961606E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 34) ---------------------------------------
eigenvalue-minimisations : 1948
total energy-change (2. order) :-0.7566738E-04 (-0.9256791E-04)
number of electron 1185.0000073 magnetization
augmentation part 57.4049112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5464
2.5190 2.5190 1.9885 1.2816 1.0762 1.0762 1.0139 0.6617 0.6617 0.5974
0.5974 0.3637 0.3637 0.3442 0.3442 0.2555 0.2555 0.2466 0.2399 0.1910
0.1910 0.1490 0.1490 0.1281 0.1281 0.1113 0.1113 0.0990 0.0905 0.0831
0.0831 0.0521 0.0601
free energy = -0.166182073776E+04 energy without entropy= -0.166144754918E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 35) ---------------------------------------
eigenvalue-minimisations : 1916
total energy-change (2. order) : 0.1604887E-04 (-0.1197492E-03)
number of electron 1185.0000074 magnetization
augmentation part 57.3954290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5459
2.4330 2.3969 2.3969 1.2407 1.2407 0.9356 0.9356 0.6645 0.6645 0.6344
0.6344 0.4401 0.4401 0.3403 0.3403 0.2558 0.2558 0.2557 0.2557 0.2037
0.1834 0.1834 0.1486 0.1396 0.1270 0.1270 0.1099 0.1099 0.0972 0.0903
0.0831 0.0831 0.0521 0.0601
free energy = -0.166182072171E+04 energy without entropy= -0.166144530449E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 36) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) : 0.1326590E-03 (-0.5201926E-04)
number of electron 1185.0000073 magnetization
augmentation part 57.4001322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5477
2.4866 2.4165 2.4165 1.3231 1.3231 0.9337 0.9337 0.6643 0.6643 0.6277
0.6277 0.6032 0.4060 0.3407 0.3407 0.2988 0.2824 0.2544 0.2544 0.1979
0.1979 0.1863 0.1717 0.1420 0.1420 0.1246 0.1246 0.1093 0.1093 0.0521
0.0973 0.0904 0.0831 0.0831 0.0601
free energy = -0.166182058906E+04 energy without entropy= -0.166144737294E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 37) ---------------------------------------
eigenvalue-minimisations : 1444
total energy-change (2. order) :-0.3372756E-05 (-0.1520559E-04)
number of electron 1185.0000073 magnetization
augmentation part 57.4000029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5484
2.4775 2.4426 2.4426 1.3803 1.3803 0.9808 0.9808 0.7171 0.7171 0.6209
0.6209 0.4812 0.4812 0.3427 0.3427 0.3264 0.3264 0.2543 0.2543 0.2180
0.2180 0.1817 0.1817 0.1602 0.1402 0.1402 0.1244 0.1244 0.1093 0.1093
0.0521 0.0972 0.0904 0.0831 0.0831 0.0601
free energy = -0.166182059243E+04 energy without entropy= -0.166144724742E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 38) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.7849958E-06 (-0.7436171E-05)
number of electron 1185.0000073 magnetization
augmentation part 57.4000029 magnetization
free energy = -0.166182059321E+04 energy without entropy= -0.166144784494E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1717 2 -52.4511 3 -53.6258 4 -54.7664 5 -54.5414
6 -52.1475 7 -53.6357 8 -55.1556 9 -52.3578 10 -55.5286
11 -53.3329 12 -52.8136 13 -53.9781 14 -54.3274 15 -53.0618
16 -53.7721 17 -53.4399 18 -54.2574 19 -52.8880 20 -53.3970
21 -51.5573 22 -52.8578 23 -53.1591 24 -51.8046 25 -51.5956
26 -51.1283 27 -53.2125 28 -52.8550 29 -52.0488 30 -53.1982
31 -51.5090 32 -53.1352 33 -51.5058 34 -51.8685 35 -52.0259
36 -52.3537 37 -53.7332 38 -51.9803 39 -52.7573 40 -52.4384
41 -51.9914 42 -51.0376 43 -52.7433 44 -52.2821 45 -53.7201
46 -51.9599 47 -52.6392 48 -51.9275 49 -52.9458 50 -54.7316
51 -54.5092 52 -54.6960 53 -88.1584 54 -88.1983 55 -87.8901
56 -88.1326 57 -88.9260 58 -88.5260 59 -88.8033 60 -88.7792
61 -89.1968 62 -89.5790 63 -87.9325 64 -88.1707 65 -89.3888
66 -88.6294 67 -88.1496 68 -88.4702 69 -88.4085 70 -88.6073
71 -88.6345 72 -89.1495 73 -88.5567 74 -89.0488 75 -88.2858
76 -87.6298 77 -88.2091 78 -88.8637 79 -88.3631 80 -88.6633
81 -89.3387 82 -89.7030 83 -90.1131 84 -88.5005 85 -89.2939
86 -88.6581 87 -88.5217 88 -89.0260 89 -87.9136 90 -88.3844
91 -89.1625 92 -87.3810 93 -86.7685 94 -89.0151 95 -89.1562
96 -88.9646 97 -89.2314 98 -89.0435 99 -89.0818 100 -88.1826
101 -87.9446 102 -88.6566 103 -88.0125 104 -89.4957 105 -88.3142
106 -87.6878 107 -88.0118 108 -88.9587 109 -72.7011 110 -73.7683
111 -74.2675 112 -75.2565 113 -74.3697 114 -72.9550 115 -73.1981
116 -73.3186 117 -73.5392 118 -73.9759 119 -74.2063 120 -72.1519
121 -74.4889 122 -73.6911 123 -72.8248 124 -76.4873 125 -73.2821
126 -72.4497 127 -74.9205 128 -73.8091 129 -73.8551 130 -74.1933
131 -73.3899 132 -73.8366 133 -74.7720 134 -72.9702 135 -72.9584
136 -74.7376 137 -75.7154 138 -75.3370 139 -74.2078 140 -74.3917
141 -73.2150 142 -73.9198 143 -72.8375 144 -72.5546 145 -72.9947
146 -74.5573 147 -71.8326 148 -75.8720 149 -72.0711 150 -72.8820
151 -73.3508 152 -74.8593 153 -74.3685 154 -74.3070 155 -73.9989
156 -75.5917 157 -73.1821 158 -73.5671 159 -75.7100 160 -75.9391
161 -74.0485 162 -73.1663 163 -74.9460 164 -73.8494 165 -75.5069
166 -73.1473 167 -76.5239 168 -74.9443 169 -74.5895 170 -72.8009
171 -74.8220 172 -74.2926 173 -74.7372 174 -73.5109 175 -73.3759
176 -73.6550 177 -73.6242 178 -71.6681 179 -75.9437 180 -75.1521
181 -73.3383 182 -72.7209 183 -76.0289 184 -72.2188 185 -72.1783
186 -72.6213 187 -76.6014 188 -74.0540 189 -73.4319 190 -74.0563
191 -73.6442 192 -73.4542 193 -74.9312 194 -73.4339 195 -72.8279
196 -72.2776 197 -73.5519 198 -73.2214 199 -72.7918 200 -74.3610
201 -74.2778 202 -73.8279 203 -72.8825 204 -72.8296 205 -73.6543
206 -74.6501 207 -72.8867 208 -75.7217 209 -72.6304 210 -74.2624
211 -75.5634 212 -72.1235 213 -74.4286 214 -72.1030 215 -73.1325
216 -72.9803 217 -37.3468 218 -35.6926 219 -36.0039 220 -36.8782
221 -35.5482 222 -35.9135 223 -34.8605 224 -34.9989 225 -35.1578
226 -36.8426 227 -36.0180 228 -35.9555 229 -36.8539 230 -37.3921
231 -35.9970 232 -35.3274 233 -35.1951 234 -35.5667 235 -35.1523
236 -35.0575 237 -35.1932 238 -34.4221 239 -34.9052 240 -34.6791
241 -36.6325 242 -35.7927 243 -36.3141 244 -36.6168 245 -36.8342
246 -36.7489 247 -35.5415 248 -35.5220 249 -35.1511 250 -36.4162
251 -35.0297 252 -35.7570 253 -35.3239 254 -35.3509 255 -35.1842
256 -36.1594 257 -35.9446 258 -35.8312 259 -34.8570 260 -35.7679
261 -35.0177 262 -35.3187 263 -35.9367 264 -35.8975 265 -36.1369
266 -36.3974 267 -35.4784 268 -36.1859 269 -35.2782 270 -35.1876
271 -36.3032 272 -36.6932 273 -36.4200 274 -35.9624 275 -34.8445
276 -35.9011 277 -36.1640 278 -35.8651 279 -36.0477 280 -36.1666
281 -37.1553 282 -37.2096 283 -36.2094 284 -36.7260 285 -35.7731
286 -36.3806 287 -35.6388 288 -36.0240 289 -35.0269 290 -35.0689
291 -34.7357 292 -36.3508 293 -36.5211 294 -36.6071 295 -34.8571
296 -34.9220 297 -35.0436 298 -37.1701 299 -39.0035 300 -37.0573
301 -35.5775 302 -35.9857 303 -35.6271 304 -37.8287 305 -36.3077
306 -35.7149 307 -36.5788 308 -35.4857 309 -35.1483 310 -36.0419
311 -35.7739 312 -35.9906 313 -37.2073 314 -39.4223 315 -38.6584
316 -39.0821 317 -38.2135 318 -37.2592 319 -37.4635 320 -37.4141
321 -38.2945
E-fermi : 1.7490 XC(G=0): -8.7559 alpha+bet : -8.4775
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4473 2.00000
2 -22.3500 2.00000
3 -21.9923 2.00000
4 -21.8398 2.00000
5 -21.3424 2.00000
6 -21.3306 2.00000
7 -20.7851 2.00000
8 -20.6697 2.00000
9 -20.4324 2.00000
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14 -19.2388 2.00000
15 -19.1718 2.00000
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20 -18.8241 2.00000
21 -18.7775 2.00000
22 -18.7065 2.00000
23 -18.6808 2.00000
24 -18.6542 2.00000
25 -18.4373 2.00000
26 -18.2149 2.00000
27 -18.1912 2.00000
28 -18.1353 2.00000
29 -18.0480 2.00000
30 -18.0254 2.00000
31 -18.0190 2.00000
32 -17.9745 2.00000
33 -17.8546 2.00000
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35 -17.7634 2.00000
36 -17.7410 2.00000
37 -17.6970 2.00000
38 -17.6492 2.00000
39 -17.6047 2.00000
40 -17.6035 2.00000
41 -17.5788 2.00000
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45 -17.4437 2.00000
46 -17.4213 2.00000
47 -17.3995 2.00000
48 -17.2931 2.00000
49 -17.2696 2.00000
50 -17.1575 2.00000
51 -17.0085 2.00000
52 -16.9902 2.00000
53 -16.9795 2.00000
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55 -16.9173 2.00000
56 -16.8197 2.00000
57 -16.8009 2.00000
58 -16.7494 2.00000
59 -16.7121 2.00000
60 -16.6868 2.00000
61 -16.6308 2.00000
62 -16.5889 2.00000
63 -16.4446 2.00000
64 -16.3892 2.00000
65 -16.3707 2.00000
66 -16.3257 2.00000
67 -16.3184 2.00000
68 -16.2984 2.00000
69 -16.2680 2.00000
70 -16.2439 2.00000
71 -16.1969 2.00000
72 -16.1448 2.00000
73 -16.0923 2.00000
74 -15.9955 2.00000
75 -15.9659 2.00000
76 -15.9236 2.00000
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79 -15.8444 2.00000
80 -15.8334 2.00000
81 -15.8104 2.00000
82 -15.8037 2.00000
83 -15.7675 2.00000
84 -15.6670 2.00000
85 -15.6591 2.00000
86 -15.6335 2.00000
87 -15.6083 2.00000
88 -15.5136 2.00000
89 -15.4834 2.00000
90 -15.4413 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 1456.59551 1456.59551 1456.59551
Ewald -9282.11045-11484.19120-10201.45936 -288.23066 -111.63068 600.27232
Hartree 10977.30583 9950.86051 9974.09926 87.43809 273.97183 24.07532
E(xc) -5018.98526 -5019.95264 -5020.18716 -1.70780 0.48627 1.72961
Local -17565.29877-14437.20561-15648.55037 168.31202 -194.96390 -551.60358
n-local -949.70427 -999.73366 -871.95455 4.68638 -31.02945 19.90845
augment 346.13636 352.91172 335.82060 0.35659 3.05657 -4.08879
Kinetic 20033.02361 20189.04357 19966.04654 23.94282 44.78599 -105.99479
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0374409 8.3281856 -9.5895339 -5.2025622 -15.3233694 -15.7014577
in kB -1.3923797 3.8176863 -4.3958954 -2.3848833 -7.0243173 -7.1976350
external PRESSURE = -0.6568629 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3495.11
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.120E+01 0.275E+02 -.550E+02 -.187E+01 -.268E+02 0.512E+02 -.705E+00 -.870E+00 0.671E+00 -.850E-02 -.169E-02 -.196E-02
0.291E+02 0.501E+02 0.257E+01 -.282E+02 -.474E+02 -.215E+01 0.301E+01 -.118E+01 0.499E+00 0.156E-02 -.246E-01 0.235E-01
0.120E+02 0.163E+03 -.609E+02 -.126E+02 -.168E+03 0.644E+02 0.120E+00 0.273E+01 -.325E+01 0.355E-02 -.728E-02 0.112E-01
-.507E-01 0.977E+00 -.613E+02 0.616E+00 -.332E+01 0.600E+02 0.150E+01 -.113E+01 -.286E+01 0.891E-02 -.259E-01 0.187E-01
-.152E+02 -.522E+02 0.722E+02 0.169E+02 0.590E+02 -.788E+02 -.576E+01 0.669E+00 0.605E+01 0.115E-01 -.270E-01 0.759E-02
-.463E+01 0.622E+02 -.429E+02 0.676E+01 -.637E+02 0.472E+02 0.112E+00 -.234E+01 -.195E+01 -.138E-02 -.392E-02 -.841E-02
0.263E+02 -.828E+01 0.191E+02 -.277E+02 0.585E+01 -.227E+02 0.225E+01 0.363E+01 0.311E+01 -.197E-01 0.332E-02 0.332E-02
0.101E+03 -.247E+02 -.797E+02 -.120E+03 0.394E+02 0.857E+02 0.189E+02 -.156E+02 -.536E+01 -.118E-01 -.583E-02 0.677E-02
0.252E+02 0.676E+02 0.203E+01 -.244E+02 -.677E+02 -.249E+01 -.109E+01 0.283E+00 0.466E+00 0.225E-01 0.587E-01 -.119E-01
0.772E+02 0.292E+02 -.147E+03 -.802E+02 -.339E+02 0.151E+03 0.591E+01 0.901E+01 -.642E+01 -.101E-01 0.234E-02 -.264E-02
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-----------------------------------------------------------------------------------------------
0.262E+02 0.607E+02 -.104E+03 -.297E-12 0.133E-11 -.111E-11 -.264E+02 -.605E+02 0.104E+03 0.115E+00 -.122E+00 0.198E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.38391 0.45033 2.79668 -1.381644 -0.132749 -3.187508
3.48973 3.60020 8.62151 3.848057 1.511757 0.945260
11.10269 3.83919 9.07621 -0.470158 -2.491304 0.307471
4.81594 4.17252 8.91352 2.076557 -3.496680 -4.181836
11.70723 6.58376 7.26358 -4.082946 7.417131 -0.534655
3.62939 6.11172 12.95819 2.240721 -3.848665 2.321189
1.04471 10.08760 12.04308 0.819345 1.200075 -0.408781
3.20440 0.58954 6.21739 0.226179 -0.859121 0.690200
10.46627 14.92791 5.29741 -0.284917 0.208527 -0.010171
3.04067 11.51205 1.04480 2.837810 4.243473 -2.052167
10.69357 3.81950 7.94679 -1.876205 -0.286329 -6.761915
9.50948 9.92394 1.80280 -3.940933 2.012019 1.410908
9.80018 5.88428 1.74446 -0.587210 -2.187065 -1.046095
7.31255 6.97280 11.91007 -0.541552 -0.592160 2.218631
5.31143 14.25188 2.46155 0.407311 -0.167498 8.092351
5.13810 14.42251 1.32495 -2.910531 2.403936 -4.643523
11.92780 5.53659 9.48817 6.108010 -4.354038 0.598386
12.81372 2.73601 5.39887 -0.914560 -0.060337 0.163494
1.26386 11.37839 11.27950 1.151624 -3.128245 0.553341
9.46170 13.78487 12.65750 -1.887899 -0.200683 -1.566542
9.30243 0.33662 10.66882 -0.112021 0.057651 0.057694
5.65072 10.66951 5.71961 1.006269 0.281383 -0.423041
6.62588 5.61625 11.80057 1.650349 1.981389 -0.720461
8.09556 7.04631 13.20371 -2.975336 -0.302139 -1.265986
11.42893 10.99417 8.37174 0.122418 -0.236614 -1.354338
13.04807 0.21421 12.24129 1.119258 -2.266862 -0.554865
1.10730 0.16847 13.53377 -0.647746 -2.116857 1.767108
4.75013 12.75100 9.72890 -0.527056 0.002724 -0.213588
9.68517 6.59223 4.15927 -0.976364 1.702095 -0.497825
3.62122 2.98269 5.16468 0.164242 -0.603045 -1.273581
11.23338 11.89683 1.02273 -0.896598 2.244787 -0.076524
4.49911 8.89384 0.44692 1.147173 1.750319 -0.540123
14.20427 15.32602 1.51032 0.209004 -0.316374 -0.044100
5.62403 1.76524 1.38769 -0.864000 -0.964351 -1.577969
15.67504 4.18246 5.82648 1.577812 0.936108 1.544618
15.00194 3.17202 2.82650 1.997863 -0.946642 2.404783
1.40008 5.76958 9.19209 -0.514499 -3.095593 -0.271063
4.20707 7.09958 8.17729 0.167001 1.226980 -2.219057
2.26411 8.20585 10.63346 -1.019772 -0.700910 -1.714634
4.30351 0.71162 9.31506 0.092232 -0.227510 0.022351
3.64746 1.20440 3.06874 -0.407372 1.006165 -1.624913
14.15928 1.69937 8.04362 -0.411507 -0.107190 -1.264498
2.47781 3.13077 12.22940 -1.274616 0.028772 0.579800
11.44759 8.69379 6.16965 1.080748 0.461642 1.503258
15.00305 13.55063 8.70095 1.546451 -1.662831 -1.979690
0.13984 13.83942 12.58123 -0.582813 -1.000463 -0.248924
12.92658 12.05512 11.31140 -0.260725 0.375478 0.999648
6.93251 10.94182 11.33745 -0.038742 -0.555702 -0.952182
6.66283 13.04985 0.54595 -0.930167 -1.669051 -1.290814
0.55202 0.00546 7.03921 -4.818174 2.645798 -5.771940
6.78934 1.15097 11.91532 -0.049559 -0.024832 -8.156869
6.52256 7.33889 4.60508 0.404055 1.235261 2.464922
2.05491 2.97640 8.28027 -6.293222 1.079722 0.254727
15.27378 15.22368 3.04912 -1.245421 3.792589 0.727872
10.15151 14.69596 6.98172 -0.727612 -0.760959 1.865468
15.37021 2.29903 9.34751 -3.070860 -1.817107 -0.765881
1.56557 14.95856 8.03064 4.769628 -4.725436 3.930425
0.87043 4.08944 12.51422 -2.180689 2.226758 0.066556
15.46828 5.15687 1.27951 1.634302 0.676650 -0.493604
2.17509 10.17586 1.82822 -2.493476 -3.788368 -0.095500
15.38828 5.28085 4.31653 1.491547 0.808438 0.119951
4.44677 8.06302 3.51462 -2.275600 -0.773644 -1.196357
14.80346 6.00622 6.97903 -0.524478 1.136528 -1.945006
2.99117 7.10496 11.87790 -1.322059 4.021370 -1.420679
15.55413 9.77700 12.86145 -1.692054 -1.094639 2.191119
1.15557 12.50303 4.68721 -0.052006 0.217721 -0.278684
15.98902 9.80748 4.01921 -0.882916 -1.890848 0.490327
1.95186 9.60991 6.28073 -1.203633 3.852961 2.171758
1.18285 0.49792 10.75436 -1.119487 0.375072 -1.574494
3.13324 15.87726 1.84120 0.015438 -1.002049 -1.402782
6.71373 2.56460 0.09779 -0.229240 4.590592 4.256614
7.70903 3.13042 2.80420 -1.813794 2.615951 -1.423632
7.53405 0.98767 5.08794 0.412989 -1.071837 1.138243
3.59635 14.19725 9.93109 -1.447406 -0.253468 1.676777
4.29045 1.10905 11.15193 -0.508640 -1.979707 0.599420
4.33656 5.00423 0.58123 -1.947350 -0.661056 4.725269
5.68655 2.72963 6.21130 -0.033587 -0.347189 0.460314
10.91678 9.15634 1.90594 6.217429 -2.347449 0.027437
12.20573 10.33805 9.95999 -1.920065 -4.615907 -1.177255
4.63618 5.37067 10.41139 -0.906228 1.223678 1.838661
3.75658 11.84000 11.98162 1.045375 -0.316112 1.921707
7.93445 10.78812 1.67462 1.023837 -0.056653 0.015947
5.90330 10.68947 3.85202 -0.640277 1.172129 -1.531780
5.54284 14.02235 3.99257 1.805610 -2.248111 10.552513
4.78188 7.48128 6.46291 -3.051666 -1.687420 -1.322304
6.35901 9.47708 12.37585 0.115917 1.955786 4.129344
6.18799 8.98056 10.19687 1.523066 -1.539620 -0.982793
4.92103 14.62774 13.40107 -2.139116 -2.165977 -11.030963
9.56708 1.07546 1.69979 0.890918 -0.350668 2.411162
12.16028 1.71050 12.96599 3.676799 0.923207 -0.208270
9.10491 0.19210 12.53093 2.738202 -0.961708 -0.659358
10.79979 15.17258 3.61493 1.030841 1.248878 -2.497771
10.06519 3.76823 6.21516 0.671186 -1.349055 -0.621936
12.37199 14.53165 9.07021 -0.651552 1.870692 -1.220205
13.72890 11.87756 9.62231 1.520160 -0.685332 2.613456
11.66831 3.90793 10.57115 4.894315 2.283709 8.380250
11.47343 6.56742 12.43522 1.967636 -0.237191 -0.910065
14.01873 9.53219 1.78688 1.240453 -1.032553 1.931327
8.59897 5.10898 4.62194 2.705106 -4.177302 2.051249
13.35957 6.73124 2.62142 -1.093787 -1.161086 -3.354147
12.47799 5.18086 7.52735 3.478684 -5.212775 1.254232
0.94240 8.25926 8.74503 -0.029281 4.086412 -1.060486
10.39943 6.13512 9.31114 -6.384830 3.583626 -1.461688
14.66688 6.94378 12.61758 -1.120923 -0.393625 1.365259
10.13213 8.57568 10.54223 -1.376961 0.639450 1.380978
15.58282 13.04730 0.56952 -0.453048 -0.361902 2.903050
11.00440 11.51538 2.85631 2.548502 -0.193514 0.650044
14.66137 13.98647 6.89017 -1.531205 0.089986 -3.418068
0.45243 5.30485 11.49764 1.075577 -1.810687 2.691383
1.35235 8.92643 0.82269 1.228934 2.847613 1.933757
15.81941 3.65621 0.28856 2.492103 3.545078 -1.801972
14.02157 6.52243 4.30949 0.253345 0.702704 -5.825654
4.54523 1.87357 4.84190 -0.355610 1.892408 3.702869
5.77001 3.11604 9.27796 -1.843954 2.842445 0.134898
6.93489 1.25374 10.49383 -1.409896 0.486331 4.664804
9.22576 5.41549 10.17986 -0.558910 -0.374370 -0.957950
10.91644 1.02572 12.05072 3.507062 3.662397 -5.245293
4.83466 10.28345 0.09536 0.943753 -3.216439 0.018602
2.16091 10.10267 3.47909 3.773500 -1.447073 -3.603636
0.68957 8.45530 3.37594 -1.818032 0.770358 0.491572
5.80805 3.42015 4.68778 -0.709415 3.220485 1.301514
0.18806 9.80393 5.83287 2.169668 -0.336427 -2.921766
4.90802 6.68146 2.73042 -1.843783 3.689334 0.116570
4.09076 15.89506 6.00017 -0.164465 -0.751575 0.429936
5.31422 4.93674 7.75599 -0.131462 -3.007958 2.458945
3.12207 10.29712 5.33373 -2.192245 -0.264380 3.540402
3.61892 7.96893 5.16187 4.272814 -1.146861 -0.983075
0.91601 4.37497 9.16605 1.088954 0.609678 -1.381942
4.58370 6.99040 10.18188 0.610838 -4.088866 4.542642
2.49805 8.85981 12.78678 -2.255881 -0.001904 -0.054175
5.79317 13.77997 5.68111 -0.649920 0.645399 -5.269132
4.70287 14.90628 11.68363 4.948395 2.202155 -1.114676
0.77523 11.32408 3.33704 -4.291059 1.132673 2.682112
15.09725 1.03974 3.73502 0.103257 -5.677119 0.124362
7.46762 15.56062 1.56800 -0.563426 -0.253041 -1.737549
1.99825 13.74516 9.21839 1.289051 1.342744 0.218635
6.37417 7.39220 6.04339 -0.437508 0.162447 -0.362590
1.06326 0.48043 8.53842 6.443151 -2.973776 2.876500
3.89049 10.26349 11.54345 -0.840723 5.954767 1.292372
3.59156 13.43862 12.38976 -2.996300 -2.427187 -2.584515
0.01907 3.24458 3.86781 -1.413011 -0.607758 -3.025592
15.80441 0.20450 9.90467 -1.202260 0.541785 4.420201
7.72567 3.82287 0.44710 2.716150 -1.080034 -0.655455
13.78564 1.96635 0.05436 -4.800005 0.343654 -0.604656
8.62352 6.00665 7.82009 2.096445 0.225508 0.686962
10.12602 6.60629 11.45880 0.465396 -3.565599 4.665444
3.48775 4.71467 2.12987 1.879584 0.011530 -5.028832
7.31785 2.60991 4.78534 -1.332653 -3.681592 -0.733151
2.85852 5.38925 5.83389 0.402031 0.228073 0.701132
12.29499 11.28868 3.83829 -3.379235 0.563980 -1.216351
8.39435 3.84382 6.23053 0.890802 3.279243 -0.103501
10.16441 7.48005 8.17673 0.628537 -3.238498 -0.136388
11.15230 15.60780 8.22482 0.498741 -3.926214 -0.102792
8.90102 3.29029 3.97609 1.913296 4.480719 -4.092319
12.78911 6.52210 13.43519 -2.397422 1.691339 -0.826642
4.81397 9.70440 2.77813 2.474075 -0.144928 4.168607
8.56924 11.28186 12.89905 0.258613 -0.182514 2.998712
5.77902 4.24316 0.24355 -4.518096 -0.282011 -1.169333
7.25751 11.66570 3.12793 -0.887152 -3.286138 -1.081066
8.85344 6.48750 1.50382 0.911416 0.745757 2.538736
13.76261 9.78305 9.94070 -4.413286 -0.012666 -1.351614
7.80445 8.92582 9.91835 -3.929945 -0.753868 -1.326692
12.43202 8.29041 2.05285 -4.620617 -3.966101 4.196608
11.59255 7.48390 10.29540 -0.217623 4.019605 -0.390482
8.23834 0.52781 8.69813 -1.012446 0.909360 -2.784928
9.81115 9.76088 9.43417 0.476858 -1.824261 2.984977
3.65868 12.46945 0.48209 -3.780795 -5.315051 5.520536
7.91280 1.82562 1.54302 3.256227 0.394696 2.828905
12.46400 9.96448 1.29610 0.606825 2.827937 -2.190934
6.28909 4.23360 2.79629 4.900647 -1.773505 -0.411289
7.79436 15.39062 13.20291 1.355200 -0.149044 2.860562
4.55002 9.04887 10.46948 4.484651 0.005681 -2.958810
12.14583 12.73533 9.13049 3.187083 7.613880 -0.210744
3.32378 0.25701 12.19183 -0.623000 3.439404 -0.369902
1.20209 14.90287 0.61815 2.044724 3.943688 0.303555
5.78256 12.75101 13.03726 0.808979 3.246970 1.524995
9.42943 15.41678 2.44168 3.273042 1.264308 1.563903
10.50739 2.02920 2.64896 -1.265644 -1.866198 -1.884818
0.67467 1.19872 1.99109 3.447360 -2.524119 5.189646
10.29268 0.94464 0.06395 -5.857468 -1.189923 7.601983
13.19471 14.56481 6.45161 2.711581 -1.403321 1.812742
10.65036 5.07879 5.38227 -1.021419 -2.081605 1.586266
13.94398 2.82385 5.31306 -1.002684 -2.144852 -1.055969
10.56376 2.36577 5.48509 -0.865771 0.270941 1.594086
12.35247 15.18821 3.09261 -3.087598 -0.425522 1.366381
14.00928 2.17575 10.28760 1.773783 2.275150 1.130693
2.11081 15.69267 3.66801 -4.801106 0.023749 -0.194270
12.25804 3.94364 12.19517 -2.798205 -2.125363 -2.645134
12.06392 8.86281 7.49881 -0.743834 -2.114675 -2.293725
13.87617 5.67511 11.87633 1.482375 1.749151 -3.422054
0.44464 5.13073 2.82772 -2.694773 2.938297 -0.957536
14.30462 7.76685 1.43105 0.941224 2.501249 2.223465
14.33219 8.66505 12.10305 3.355190 -1.188390 3.064585
13.84762 5.22045 1.66185 2.965284 1.126880 0.144337
15.44274 6.96606 5.79366 1.712614 -0.765435 2.348250
11.92449 6.02495 2.21050 0.112738 1.454076 2.248640
14.22095 9.83673 3.57110 3.036798 -0.299664 -2.547292
14.03632 6.45966 10.06092 0.228497 -1.040508 1.413930
8.95639 13.66383 7.46256 2.031758 1.114440 -0.531222
2.41968 8.60897 7.73234 -4.138522 1.395525 -2.111587
13.66635 5.28306 5.47969 -2.768619 0.079850 2.243555
15.91505 6.62662 0.28534 -1.901298 -2.306941 -1.855454
9.06670 8.38168 11.98411 3.152776 4.144192 -4.154020
0.05440 9.47659 9.38293 1.632120 -2.550573 -1.814927
8.42428 14.24990 11.71908 1.793155 -1.076573 1.280982
15.22249 10.53630 0.83824 -0.792380 -5.544159 -1.496633
0.63365 13.13142 2.03675 -2.776898 0.251995 -2.462662
7.90287 0.48351 7.43841 0.352898 -0.538951 0.251792
9.82451 11.75286 6.36992 0.045433 0.537866 0.218135
0.49085 2.27561 7.88033 2.474852 4.865421 1.179986
7.07343 10.75826 0.24188 1.280384 -2.591398 -0.133269
1.14617 11.16948 7.71161 1.209100 -1.200487 -1.480119
15.99121 13.74501 5.66554 -2.204243 -1.609487 1.420119
14.11718 12.28949 0.62208 1.650843 3.711886 -0.583678
14.92519 11.21259 10.57085 3.381495 2.889778 -0.762538
13.69371 15.18376 9.80395 -4.632593 -1.279071 -1.250792
1.93984 12.03941 11.84102 0.095763 0.785594 0.494351
1.68798 11.17816 10.29639 0.100225 0.147555 -0.672900
0.30327 11.90799 11.14828 -0.351313 -0.202019 -0.146851
10.15172 14.61579 12.89889 0.970712 0.376525 0.264595
9.00655 13.43427 13.58399 0.409577 0.194950 0.041557
10.04007 12.97424 12.20914 0.250313 -0.050850 -0.291866
8.55998 15.72029 10.17481 -0.128156 -0.174722 0.375457
9.17028 1.37549 10.35935 0.222089 0.103716 -0.017422
10.30262 0.00072 10.38995 -0.030955 -0.077900 0.112405
5.54329 9.63747 6.06519 -0.000133 -0.103382 0.035971
6.50432 11.13193 6.21183 0.606905 0.132335 -0.001698
4.73957 11.22436 5.96574 -0.219964 -0.032179 -0.306865
5.65464 5.65355 12.31744 -0.037929 0.412251 0.468870
6.46544 5.34652 10.75076 0.657870 -0.479607 -1.133247
7.24407 4.84556 12.27533 0.175784 -0.202701 0.020363
8.10970 8.07404 13.58451 -0.007137 -0.235086 0.440283
7.65024 6.39204 0.31100 -1.030360 -0.463549 -0.604837
9.13761 6.72908 13.02996 -0.867050 -0.371970 -0.031722
12.20373 11.17979 7.63360 0.258350 0.105591 -0.593480
10.72751 10.24794 7.99711 -0.252401 -0.708315 -0.352955
10.88423 11.91829 8.58033 -1.151578 -1.064251 -0.519605
13.76273 0.56791 11.50099 0.004175 0.229786 -0.115767
13.56330 15.70250 13.03862 0.056989 -0.168328 0.196439
12.32412 15.56482 11.76966 0.217525 -0.237952 -0.030819
1.49022 0.05178 12.50934 0.287069 -0.320912 -0.034179
0.07216 0.51543 13.48703 -0.386914 0.385344 0.106480
1.71452 0.92640 0.40512 0.156830 0.265153 -0.652647
5.37444 12.89329 8.84373 0.317177 -0.072740 -0.301389
5.38617 12.67443 10.61099 0.540069 0.394735 0.073566
4.16274 11.83884 9.61640 -0.173203 -0.435241 -0.568953
9.14739 7.26118 3.50315 -0.455451 0.621028 -0.102154
9.97894 7.11122 5.06994 -0.259140 -0.075533 0.199670
10.58492 6.21562 3.65352 0.065999 -0.198374 -0.126799
3.90312 3.40626 6.14306 -0.562671 0.631183 0.615240
3.68469 3.76389 4.40836 -0.113423 0.468180 -0.350972
2.59647 2.61154 5.22731 -0.476670 -0.094198 0.237956
11.27303 12.96465 0.87029 0.138175 0.814499 -0.191973
12.17821 11.44412 0.68738 0.201668 0.640255 0.195889
10.41164 11.46271 0.45094 -0.165703 0.235120 -0.075045
3.71199 8.87450 1.21307 -0.274110 -0.327168 -0.099062
4.13768 8.36136 13.19982 0.287850 -0.021414 0.162177
5.38229 8.38127 0.83503 0.194324 -0.288299 0.243149
13.62641 0.24448 1.54363 0.190923 0.154231 0.082821
14.83646 15.32682 0.62229 0.313879 0.128474 -0.129173
13.52252 14.47635 1.47440 -0.066163 -0.167883 -0.003347
6.06345 0.82204 1.71766 -0.050898 -0.343408 -0.228024
4.63263 1.59575 0.99016 -0.455577 0.115768 -0.380590
5.56195 2.45002 2.24734 0.080015 0.517219 -0.563888
0.35351 4.66937 6.50336 1.406175 0.484411 0.497332
14.72105 3.99791 6.32685 0.740383 -0.194572 0.273790
0.08119 3.22092 5.50189 0.291773 -0.446126 0.872813
14.47361 4.13322 2.74534 -1.096809 -0.588225 0.481210
15.46478 2.94597 1.86057 -0.238975 -0.371851 0.206705
14.26817 2.39510 3.05789 -0.527309 -0.633238 0.083264
1.73814 6.06754 8.19169 0.059812 -0.428146 -0.606097
0.58868 6.44611 9.50789 -0.717293 -0.427158 0.540545
2.23356 5.87392 9.89528 0.096469 -0.081401 0.165382
1.51499 15.65291 5.19375 -0.158753 0.624567 -0.997824
0.88373 1.37090 5.62274 0.353972 -0.269307 -0.335562
15.83503 15.86918 5.73065 1.502911 -0.039850 0.215480
4.75880 6.24346 8.57035 0.607268 0.704754 -2.013600
4.35604 7.95699 8.82463 -0.153425 0.747485 -1.109523
3.14666 6.84995 8.14146 0.737047 -0.155483 -0.468707
2.47072 9.24561 10.91611 -0.141312 -0.303697 -0.578968
2.70819 8.00706 9.66188 0.521544 -0.184874 -0.356669
1.18735 8.05451 10.60080 -0.695617 -0.063693 1.022354
5.12765 0.03037 9.09676 0.499231 -0.081671 -0.027556
3.35711 0.24504 9.03931 -0.306691 0.178588 -0.231619
4.43399 1.63301 8.74027 0.275273 0.204468 -0.167202
4.49180 0.82942 3.66232 -0.116534 -0.785049 -0.763063
3.94051 2.09965 2.54309 -0.166535 0.490479 0.242252
2.81678 1.42692 3.73982 0.632412 0.478492 -0.306179
13.31813 2.38914 7.99295 -0.310720 0.010182 -0.173517
14.65260 1.65285 7.07836 -0.524521 0.153139 -0.452654
13.80032 0.70791 8.32445 -0.091706 0.096770 0.196841
2.41797 2.15009 12.69593 0.042363 -0.063639 0.130877
2.64568 3.01273 11.15269 -0.154353 0.234102 -0.278702
3.31706 3.68648 12.65999 -0.064885 0.100381 0.046272
11.29003 9.66914 5.69553 -0.025266 0.632496 -0.065542
12.10009 8.08827 5.53156 0.284614 0.158021 -0.270343
10.48004 8.18876 6.27109 -0.232605 0.225478 0.054903
15.60958 14.33741 9.16684 -0.252904 0.056933 0.601746
14.04630 13.50381 9.24370 0.345401 1.316989 0.310747
15.51749 12.59999 8.77066 1.469905 -0.682444 -0.583375
15.60595 13.40490 11.74762 -0.458434 -0.113375 -0.349382
15.95525 14.91443 12.61846 -0.553768 -0.475953 -0.360552
1.21191 13.67483 12.45086 0.004505 0.163915 -0.020783
12.05803 11.38932 11.38031 -1.538939 0.057276 1.468928
12.60256 13.08260 11.45421 -0.515140 0.205270 0.082769
13.65000 11.78298 12.07590 -0.516098 -0.203980 0.443843
6.37047 10.98881 10.40318 -0.291257 0.480721 -1.025206
6.75810 11.86315 11.90905 -0.529893 0.184552 0.056673
7.99355 10.84474 11.12308 -0.201770 -0.310489 -0.467063
6.79307 14.14476 0.62880 1.044216 0.161864 0.342473
6.22459 12.67948 1.47048 0.164751 -0.273833 -0.244461
7.64696 12.60172 0.40130 0.647007 0.496178 -0.384617
15.79721 0.67589 7.29213 -1.444832 0.658171 -0.459978
0.35295 14.94350 6.81909 -0.370524 -0.818120 -0.925478
1.64077 0.32463 7.07216 0.524681 1.027648 -2.711400
7.48749 1.85100 12.43841 1.752063 1.092090 0.289076
5.75748 1.39365 12.24039 -1.737882 0.580708 0.610427
7.01440 0.14209 12.27042 -0.866147 -0.279918 0.517454
6.85024 8.30062 4.20717 0.674788 0.496281 -0.068198
7.23675 6.56219 4.30645 -0.316302 -0.184069 -0.245527
5.55193 7.07458 4.18804 0.926144 -1.908942 0.041025
-----------------------------------------------------------------------------------
total drift: -0.058070 -0.019277 -0.005409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1661.8205932133 eV
energy without entropy= -1661.4478449388 energy(sigma->0) = -1661.69634379
d Force = 0.1451437E+04[-0.216E+03, 0.312E+04] d Energy = 0.6406424E+03 0.811E+03
d Force = 0.3547718E+04[ 0.294E+03, 0.680E+04] d Ewald = 0.2927929E+04 0.620E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) :-0.1251156E+02 (-0.1587296E+02)
number of electron 1185.0000155 magnetization
augmentation part 58.3818995 magnetization
free energy = -0.167433215330E+04 energy without entropy= -0.167408156091E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 2068
total energy-change (2. order) :-0.1159716E+02 (-0.2397721E+01)
number of electron 1185.0000139 magnetization
augmentation part 55.9851533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1599
0.1599
free energy = -0.168592931578E+04 energy without entropy= -0.168592566419E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 2156
total energy-change (2. order) : 0.9467843E+01 (-0.1267174E+01)
number of electron 1185.0000155 magnetization
augmentation part 57.0275149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1427
0.1890 0.0964
free energy = -0.167646147240E+04 energy without entropy= -0.167631260892E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) : 0.4122036E+00 (-0.4585878E+00)
number of electron 1185.0000105 magnetization
augmentation part 57.3858911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1416
0.2474 0.1083 0.0690
free energy = -0.167604926883E+04 energy without entropy= -0.167585453655E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1828
total energy-change (2. order) : 0.7957539E+00 (-0.4739128E+00)
number of electron 1185.0000148 magnetization
augmentation part 57.8527711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1502
0.2866 0.1673 0.0735 0.0735
free energy = -0.167525351494E+04 energy without entropy= -0.167503777119E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.9903876E+00 (-0.1238220E+00)
number of electron 1185.0000181 magnetization
augmentation part 57.5633248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1793
0.4544 0.2020 0.0824 0.0824 0.0755
free energy = -0.167426312736E+04 energy without entropy= -0.167400083945E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) :-0.1737658E+00 (-0.2334614E+00)
number of electron 1185.0000151 magnetization
augmentation part 57.7021057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1978
0.5673 0.2544 0.1351 0.0797 0.0797 0.0707
free energy = -0.167443689317E+04 energy without entropy= -0.167414634732E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 1988
total energy-change (2. order) : 0.2910916E+00 (-0.9336490E-01)
number of electron 1185.0000138 magnetization
augmentation part 57.9192478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2052
0.6184 0.2405 0.2405 0.1054 0.0792 0.0792 0.0732
free energy = -0.167414580154E+04 energy without entropy= -0.167382773080E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.9434696E-02 (-0.6948037E-01)
number of electron 1185.0000143 magnetization
augmentation part 57.6875387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2239
0.7189 0.3234 0.3234 0.1131 0.0795 0.0795 0.0883 0.0655
free energy = -0.167413636684E+04 energy without entropy= -0.167388505652E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 2044
total energy-change (2. order) : 0.3894945E-01 (-0.5262907E-01)
number of electron 1185.0000148 magnetization
augmentation part 57.8226766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2422
0.8439 0.3909 0.3909 0.1629 0.0778 0.0778 0.0984 0.0799 0.0575
free energy = -0.167409741739E+04 energy without entropy= -0.167376462965E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) : 0.7512685E-01 (-0.4077774E-01)
number of electron 1185.0000152 magnetization
augmentation part 57.7363368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2741
1.1019 0.4617 0.4617 0.2149 0.1192 0.0790 0.0790 0.0836 0.0836 0.0566
free energy = -0.167402229054E+04 energy without entropy= -0.167365334739E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 1948
total energy-change (2. order) :-0.3136887E-01 (-0.4427990E-01)
number of electron 1185.0000163 magnetization
augmentation part 57.6846887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2985
1.4162 0.5462 0.4428 0.2587 0.1468 0.0779 0.0779 0.0934 0.0934 0.0737
0.0562
free energy = -0.167405365941E+04 energy without entropy= -0.167372561979E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 2044
total energy-change (2. order) : 0.1532175E-01 (-0.3863533E-01)
number of electron 1185.0000166 magnetization
augmentation part 57.6973757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3110
1.6358 0.6602 0.3411 0.3411 0.1733 0.1275 0.0787 0.0787 0.0857 0.0857
0.0682 0.0560
free energy = -0.167403833766E+04 energy without entropy= -0.167368278531E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.3994721E-01 (-0.1491101E-01)
number of electron 1185.0000161 magnetization
augmentation part 57.6944597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3246
1.8100 0.7343 0.3777 0.3777 0.2057 0.1541 0.1108 0.0789 0.0789 0.0843
0.0843 0.0669 0.0561
free energy = -0.167399839045E+04 energy without entropy= -0.167363815887E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) : 0.1239288E-01 (-0.1034628E-01)
number of electron 1185.0000157 magnetization
augmentation part 57.7032902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3324
1.9411 0.7779 0.4252 0.4252 0.2343 0.1807 0.1271 0.0787 0.0787 0.1006
0.0816 0.0816 0.0560 0.0654
free energy = -0.167398599757E+04 energy without entropy= -0.167362335998E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.1130540E-01 (-0.7289792E-02)
number of electron 1185.0000153 magnetization
augmentation part 57.7394137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3451
2.0592 0.8429 0.4676 0.4676 0.3115 0.2233 0.1541 0.1173 0.0787 0.0787
0.0892 0.0822 0.0822 0.0560 0.0654
free energy = -0.167397469217E+04 energy without entropy= -0.167362258685E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.5767171E-02 (-0.2972329E-02)
number of electron 1185.0000152 magnetization
augmentation part 57.7238906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3471
2.1335 0.8573 0.4966 0.4501 0.4501 0.2248 0.1723 0.1192 0.1192 0.0788
0.0788 0.0867 0.0823 0.0823 0.0560 0.0654
free energy = -0.167398045934E+04 energy without entropy= -0.167360355870E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 1988
total energy-change (2. order) : 0.3463650E-02 (-0.2686423E-02)
number of electron 1185.0000151 magnetization
augmentation part 57.7398747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3445
2.1479 0.8740 0.5976 0.4334 0.4334 0.2584 0.2054 0.1549 0.1198 0.0788
0.0788 0.1046 0.0828 0.0828 0.0824 0.0560 0.0653
free energy = -0.167397699569E+04 energy without entropy= -0.167361071314E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.8100141E-03 (-0.9476839E-03)
number of electron 1185.0000152 magnetization
augmentation part 57.7386881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3577
2.1856 0.8654 0.8654 0.4394 0.4394 0.3680 0.2276 0.1644 0.1415 0.1139
0.0788 0.0788 0.1013 0.0824 0.0824 0.0824 0.0560 0.0654
free energy = -0.167397618568E+04 energy without entropy= -0.167361096710E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.2467819E-03 (-0.6656210E-03)
number of electron 1185.0000154 magnetization
augmentation part 57.7340535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3657
2.2397 0.9869 0.9869 0.4481 0.4481 0.4096 0.2319 0.1907 0.1576 0.1242
0.0788 0.0788 0.1053 0.0560 0.0654 0.0951 0.0822 0.0822 0.0802
free energy = -0.167397643246E+04 energy without entropy= -0.167361119670E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.3235282E-03 (-0.3161724E-03)
number of electron 1185.0000152 magnetization
augmentation part 57.7349983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3686
2.2704 1.0608 1.0608 0.4564 0.4564 0.4153 0.2851 0.2194 0.1710 0.1342
0.1234 0.0788 0.0788 0.0560 0.0976 0.0976 0.0654 0.0820 0.0820 0.0802
free energy = -0.167397610893E+04 energy without entropy= -0.167360956848E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------
eigenvalue-minimisations : 2012
total energy-change (2. order) : 0.1661476E-03 (-0.1530448E-03)
number of electron 1185.0000154 magnetization
augmentation part 57.7337935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3705
2.2842 1.1090 1.1090 0.4550 0.4550 0.4149 0.4149 0.2290 0.1888 0.1624
0.1231 0.1231 0.0788 0.0788 0.0560 0.0654 0.0947 0.0947 0.0819 0.0819
0.0796
free energy = -0.167397594278E+04 energy without entropy= -0.167360778661E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 23) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) : 0.8525785E-04 (-0.6437857E-04)
number of electron 1185.0000153 magnetization
augmentation part 57.7355464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3720
2.3118 1.1084 1.1084 0.6152 0.4494 0.4494 0.4021 0.2682 0.2046 0.1780
0.1333 0.1333 0.0788 0.0788 0.0560 0.0654 0.1076 0.0820 0.0820 0.0977
0.0934 0.0797
free energy = -0.167397585752E+04 energy without entropy= -0.167361166537E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 24) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) : 0.7643887E-04 (-0.4197873E-04)
number of electron 1185.0000153 magnetization
augmentation part 57.7352036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3791
2.3428 1.1706 1.1706 0.7459 0.4528 0.4528 0.4306 0.3126 0.2267 0.1792
0.1647 0.1281 0.1281 0.0788 0.0788 0.0560 0.0654 0.1003 0.1003 0.0820
0.0820 0.0903 0.0796
free energy = -0.167397578108E+04 energy without entropy= -0.167360810912E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 25) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) :-0.2081732E-05 (-0.2787809E-04)
number of electron 1185.0000153 magnetization
augmentation part 57.7352334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3865
2.3842 1.3787 1.1081 0.8167 0.4953 0.4498 0.4498 0.3567 0.2509 0.2033
0.1756 0.1524 0.1236 0.1236 0.0788 0.0788 0.0560 0.0654 0.0981 0.0981
0.0820 0.0820 0.0887 0.0797
free energy = -0.167397578317E+04 energy without entropy= -0.167360891777E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 26) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.1326037E-04 (-0.1577917E-04)
number of electron 1185.0000153 magnetization
augmentation part 57.7346231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3964
2.4302 1.6255 1.0566 0.7114 0.7114 0.4512 0.4512 0.3885 0.3077 0.2268
0.1860 0.1729 0.1394 0.1236 0.1213 0.0788 0.0788 0.0560 0.0654 0.0972
0.0972 0.0820 0.0820 0.0797 0.0881
free energy = -0.167397576991E+04 energy without entropy= -0.167360878767E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 27) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) : 0.1001528E-04 (-0.5109613E-05)
number of electron 1185.0000153 magnetization
augmentation part 57.7345593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4022
2.4597 1.7307 1.0043 0.8079 0.8079 0.4537 0.4537 0.3747 0.3747 0.2444
0.2117 0.1819 0.1636 0.1386 0.1221 0.1221 0.0788 0.0788 0.0560 0.0654
0.0973 0.0973 0.0820 0.0820 0.0797 0.0882
free energy = -0.167397575989E+04 energy without entropy= -0.167360824575E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 28) ---------------------------------------
eigenvalue-minimisations : 796
total energy-change (2. order) :-0.7208801E-06 (-0.2238640E-05)
number of electron 1185.0000153 magnetization
augmentation part 57.7345593 magnetization
free energy = -0.167397576061E+04 energy without entropy= -0.167360899348E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.2476 2 -52.6753 3 -53.6325 4 -54.7811 5 -54.7581
6 -52.2394 7 -53.6607 8 -55.1867 9 -52.4116 10 -55.9035
11 -53.2032 12 -52.8516 13 -53.9415 14 -54.3023 15 -53.2204
16 -53.8770 17 -53.4422 18 -54.2083 19 -52.8891 20 -53.3936
21 -51.5344 22 -52.8383 23 -53.1165 24 -51.7922 25 -51.5346
26 -51.1772 27 -53.2220 28 -52.8323 29 -52.0499 30 -53.1923
31 -51.4743 32 -53.1665 33 -51.5324 34 -51.8584 35 -52.0114
36 -52.3638 37 -53.7710 38 -51.9400 39 -52.7974 40 -52.4969
41 -51.9680 42 -51.0434 43 -52.6926 44 -52.3217 45 -53.6648
46 -51.9148 47 -52.5894 48 -51.8991 49 -52.9403 50 -54.5686
51 -54.5315 52 -54.6324 53 -88.3955 54 -88.1985 55 -87.8830
56 -88.1469 57 -88.8640 58 -88.4679 59 -88.7961 60 -88.8303
61 -89.1767 62 -89.5378 63 -87.8893 64 -88.3628 65 -89.4247
66 -88.5782 67 -88.0715 68 -88.3820 69 -88.3638 70 -88.5698
71 -88.5295 72 -89.0693 73 -88.5282 74 -89.0337 75 -88.3491
76 -87.4834 77 -88.1887 78 -89.0148 79 -88.3362 80 -88.5820
81 -89.3095 82 -89.5874 83 -90.0628 84 -88.7069 85 -89.2857
86 -88.6674 87 -88.4443 88 -89.1369 89 -87.7635 90 -88.3436
91 -89.0991 92 -87.3584 93 -86.6751 94 -88.9434 95 -89.1351
96 -88.9452 97 -89.2065 98 -89.0121 99 -89.0710 100 -88.1164
101 -88.0892 102 -88.6286 103 -88.0493 104 -89.5207 105 -88.2290
106 -87.5741 107 -88.0024 108 -88.8820 109 -72.7198 110 -73.7609
111 -74.2877 112 -75.1121 113 -74.3644 114 -73.0124 115 -73.2590
116 -73.2909 117 -73.3519 118 -74.0179 119 -74.0924 120 -72.1134
121 -74.4184 122 -73.6504 123 -72.8245 124 -76.6089 125 -73.2950
126 -72.3906 127 -74.9193 128 -73.9025 129 -73.8477 130 -74.1716
131 -73.6165 132 -73.7570 133 -74.6075 134 -72.9844 135 -72.9517
136 -74.8322 137 -75.6789 138 -75.2103 139 -74.1030 140 -74.4186
141 -73.1737 142 -73.8697 143 -72.7781 144 -72.5802 145 -72.9654
146 -74.5179 147 -71.7921 148 -75.7739 149 -72.0695 150 -72.9038
151 -73.3495 152 -74.9360 153 -74.3917 154 -74.2185 155 -73.9953
156 -75.5812 157 -73.2107 158 -73.4763 159 -75.7027 160 -76.0153
161 -73.9526 162 -73.1404 163 -74.9347 164 -73.8057 165 -75.5805
166 -73.1107 167 -77.0019 168 -74.8748 169 -74.4775 170 -72.7690
171 -74.8291 172 -74.1284 173 -74.6415 174 -73.4363 175 -73.4010
176 -73.7206 177 -73.5817 178 -71.5616 179 -76.1429 180 -74.8746
181 -73.3265 182 -72.6825 183 -76.1395 184 -72.1707 185 -72.1913
186 -72.6218 187 -76.5976 188 -74.1184 189 -73.4785 190 -74.0579
191 -73.6126 192 -73.4212 193 -74.9776 194 -73.4360 195 -72.8335
196 -72.2164 197 -73.5468 198 -73.2575 199 -72.7879 200 -74.3756
201 -74.1980 202 -73.8553 203 -72.8429 204 -72.8554 205 -73.6355
206 -74.6513 207 -72.8279 208 -75.8361 209 -72.6226 210 -74.3540
211 -75.5991 212 -72.1059 213 -74.3703 214 -72.0215 215 -73.0309
216 -72.9626 217 -37.2930 218 -35.7209 219 -35.9206 220 -36.7505
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226 -36.7857 227 -36.0185 228 -35.9185 229 -36.7578 230 -37.3097
231 -35.9340 232 -35.2805 233 -35.2223 234 -35.5181 235 -35.1481
236 -34.9723 237 -35.0747 238 -34.4594 239 -34.9612 240 -34.6939
241 -36.5295 242 -35.7772 243 -36.2749 244 -36.5849 245 -36.7896
246 -36.7034 247 -35.5966 248 -35.5090 249 -35.0932 250 -36.3156
251 -35.0244 252 -35.7402 253 -35.3487 254 -35.2417 255 -35.1508
256 -36.1371 257 -35.9074 258 -35.8184 259 -34.8587 260 -35.7844
261 -35.0292 262 -35.3095 263 -35.9808 264 -35.8453 265 -36.1864
266 -36.3705 267 -35.4278 268 -36.1012 269 -35.2257 270 -35.2037
271 -36.2602 272 -36.6141 273 -36.4196 274 -36.0054 275 -34.8979
276 -35.8250 277 -36.0876 278 -35.8249 279 -36.0517 280 -36.1939
281 -37.2354 282 -37.2911 283 -36.2459 284 -36.7521 285 -35.8065
286 -36.3200 287 -35.6881 288 -35.9972 289 -35.0541 290 -35.0982
291 -34.7590 292 -36.2957 293 -36.4588 294 -36.5132 295 -34.8627
296 -34.8861 297 -35.0544 298 -37.0872 299 -38.8568 300 -37.0506
301 -35.5569 302 -35.9277 303 -35.5866 304 -37.7055 305 -36.2629
306 -35.6935 307 -36.5235 308 -35.4326 309 -35.1302 310 -35.9000
311 -35.7929 312 -35.9563 313 -37.3763 314 -39.1248 315 -38.2624
316 -38.7596 317 -38.0709 318 -37.1472 319 -37.4057 320 -37.2953
321 -38.1357
E-fermi : 1.7478 XC(G=0): -8.7515 alpha+bet : -8.4775
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.5813 2.00000
3 -22.2999 2.00000
4 -22.2946 2.00000
5 -22.0424 2.00000
6 -21.5201 2.00000
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28 -18.2054 2.00000
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63 -16.4937 2.00000
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67 -16.3666 2.00000
68 -16.3436 2.00000
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70 -16.2844 2.00000
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84 -15.7099 2.00000
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88 -15.5416 2.00000
89 -15.4945 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 1456.59551 1456.59551 1456.59551
Ewald -9285.24777-11499.84630-10153.84004 -279.56877 -158.35854 628.41911
Hartree 10983.99004 9945.77973 10000.55747 86.41325 254.19187 40.12232
E(xc) -5021.88581 -5022.92367 -5023.05987 -1.83038 0.38102 1.84199
Local -17563.80566-14415.04920-15720.67573 164.08859 -134.23071 -596.76031
n-local -962.07563 -1010.61015 -883.89724 7.45879 -30.08823 18.57071
augment 349.04244 355.99654 339.15192 0.30210 3.25653 -4.14240
Kinetic 20037.16885 20197.54413 19972.19343 23.26318 49.39065 -106.36670
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2180360 7.4865858 -12.9745666 0.1267628 -15.4574070 -18.3152840
in kB -2.8503821 3.4318923 -5.9476131 0.0581088 -7.0857608 -8.3958274
external PRESSURE = -1.7887009 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3495.11
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.682E+01 0.340E+02 -.597E+02 0.709E+01 -.340E+02 0.567E+02 -.965E+00 -.605E+00 0.610E+00 -.404E-02 -.411E-02 0.561E-02
0.446E+02 0.554E+02 0.407E+01 -.461E+02 -.540E+02 -.422E+01 0.167E+01 -.137E+01 0.297E+00 0.512E-03 -.548E-02 -.385E-02
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-----------------------------------------------------------------------------------------------
0.299E+02 0.615E+02 -.103E+03 -.130E-11 -.856E-12 0.871E-12 -.299E+02 -.615E+02 0.103E+03 0.417E-02 -.584E-01 0.125E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.37767 0.45123 2.78504 -0.698580 -0.614184 -2.387195
3.52406 3.61473 8.62986 0.202559 0.056312 0.153114
11.09289 3.83075 9.05486 0.655113 -2.193660 3.105720
4.81970 4.16012 8.89988 2.807977 -2.939656 -3.844092
11.68386 6.62609 7.25850 -2.762573 5.019144 -0.086348
3.64673 6.08391 12.98370 0.675481 -1.397429 -0.356184
1.04894 10.09199 12.04047 0.425403 0.964038 -0.088669
3.20893 0.58380 6.21843 -0.712671 -0.074708 0.906113
10.46544 14.92850 5.29755 -0.280995 0.204056 -0.035929
3.05348 11.53134 1.03459 1.273686 1.856417 -0.661155
10.68723 3.81850 7.92502 -1.646265 -0.277030 -6.167682
9.47351 9.94288 1.80489 -0.438393 0.186227 1.650235
9.79361 5.88099 1.74035 0.611908 -2.922494 -0.788230
7.31153 6.97142 11.91701 -0.666728 -0.652795 2.044249
5.30830 14.25539 2.45611 1.257361 -0.954698 13.445947
5.13433 14.42481 1.34441 -3.677276 3.170362 -10.437823
11.97506 5.51307 9.49379 3.030488 -3.134334 0.185102
12.82091 2.73665 5.39861 -3.480978 -0.234395 0.373919
1.26746 11.36745 11.28077 1.097688 -2.664076 0.595117
9.45473 13.78362 12.65228 -1.540537 -0.097326 -1.383881
9.30203 0.33690 10.66925 -0.098430 0.036914 0.013926
5.65404 10.67070 5.71847 0.891956 0.204917 -0.435350
6.63074 5.62258 11.79835 1.602138 1.826058 -0.680893
8.08494 7.04449 13.19928 -2.486735 -0.082775 -1.048270
11.43015 10.99313 8.36728 -0.082725 -0.140900 -1.198565
13.05171 0.20784 12.24019 0.990688 -2.224195 -0.627395
1.10475 0.16119 13.53985 -0.501449 -1.785821 1.521805
4.74843 12.75104 9.72822 -0.478601 0.001018 -0.196381
9.68170 6.59854 4.15735 -0.806178 1.368098 -0.371725
3.62146 2.98038 5.15947 0.190817 -0.472742 -0.935356
11.23008 11.90447 1.02255 -0.733761 1.941159 -0.081369
4.50314 8.90012 0.44478 0.974810 1.404230 -0.406496
14.20528 15.32457 1.51024 0.121404 -0.199076 -0.053786
5.62060 1.76180 1.38176 -0.640933 -0.816796 -1.273200
15.68038 4.18651 5.83191 1.394732 0.654877 1.310688
15.00822 3.16880 2.83457 1.842649 -0.830570 2.072844
1.39874 5.75898 9.19149 -0.509317 -2.664942 -0.318566
4.20708 7.10357 8.16998 0.260972 1.107286 -1.980186
2.26203 8.20139 10.63003 -1.263101 -0.074323 -2.151705
4.30353 0.71041 9.31547 0.144783 -0.092125 -0.052268
3.64644 1.20894 3.06303 -0.440805 0.637216 -1.376267
14.15785 1.69896 8.03981 -0.378832 -0.093994 -1.205491
2.47404 3.13035 12.23140 -1.230076 0.139848 0.499476
11.45106 8.69539 6.17523 0.973623 0.416405 1.149892
15.00869 13.54463 8.69479 1.277869 -1.361204 -1.848395
0.13783 13.83614 12.57966 -0.504481 -0.902109 -0.070133
12.92660 12.05674 11.31461 -0.420427 0.267125 0.915925
6.93301 10.93943 11.33423 -0.166709 -0.385252 -0.829761
6.65923 13.04286 0.54169 -0.693494 -1.185051 -1.124510
0.52872 0.02097 7.02127 -2.988966 1.154989 -5.823660
6.78851 1.15170 11.89104 0.072801 -0.226046 -7.637847
6.52397 7.34374 4.61362 0.346705 0.944706 2.082210
2.01601 2.96984 8.27566 -3.173575 2.443942 1.017718
15.27069 15.23436 3.05063 -1.340894 3.769821 0.843147
10.14840 14.69322 6.98835 -0.459910 -0.600146 1.564777
15.36140 2.29440 9.34523 -3.000968 -1.911125 -0.706399
1.58589 14.93757 8.04813 3.648622 -3.423191 2.818918
0.86260 4.09758 12.51352 -1.791407 1.749332 0.305376
15.47292 5.15867 1.27778 1.619707 0.691222 -0.418166
2.16652 10.16291 1.82916 -2.272164 -3.471314 -0.252786
15.39326 5.28280 4.31723 1.331390 0.883002 0.054125
4.44005 8.06012 3.51026 -2.205181 -0.570022 -0.962408
14.80293 6.01016 6.97343 -0.677541 0.990800 -1.878442
2.97578 7.13275 11.85445 0.410247 1.685522 1.425686
15.54750 9.77337 12.86852 -1.311501 -0.986689 1.983337
1.15577 12.50412 4.68685 -0.128537 0.113048 -0.369810
15.98608 9.80064 4.02058 -0.790134 -1.554255 0.499881
1.94925 9.62064 6.28670 -1.393319 3.872375 2.212625
1.17877 0.49876 10.74990 -0.896632 0.430331 -1.564760
3.13316 15.87389 1.83708 0.043292 -0.882041 -1.356414
6.71301 2.57828 0.11148 -0.246217 4.392181 3.882085
7.70264 3.13829 2.79945 -1.501977 2.482595 -1.270783
7.53524 0.98421 5.09150 0.410789 -0.985069 1.061338
3.59130 14.19661 9.93546 -1.242945 -0.264674 1.723164
4.28883 1.10379 11.15326 -0.467221 -2.017606 0.691758
4.32992 5.00377 0.59419 -1.607553 -1.025400 4.825829
5.68658 2.72846 6.21316 -0.058417 -0.298029 0.331877
10.95705 9.13609 1.90821 3.169883 -0.432515 -0.308934
12.20027 10.32359 9.95758 -1.955650 -4.317437 -1.360258
4.63359 5.37692 10.41675 -0.891325 0.538303 1.862135
3.75984 11.83879 11.98848 1.000506 -0.234304 1.580497
7.93866 10.78717 1.67465 0.515108 0.196417 0.042496
5.90226 10.69220 3.84702 -0.750001 1.271075 -1.378017
5.55101 14.01351 4.04316 1.229524 -1.799260 6.642788
4.77190 7.47645 6.45990 -2.745857 -1.665555 -1.474931
6.35973 9.48237 12.38877 0.063924 2.007020 3.865237
6.19429 8.97565 10.19293 1.062379 -1.410493 -0.739981
4.91110 14.62602 13.34733 -1.550542 -2.801540 -7.618154
9.56995 1.07505 1.70870 0.735836 -0.499345 2.000253
12.17359 1.71404 12.96588 3.117763 0.728960 -0.296164
9.11145 0.18857 12.52753 2.915904 -0.800579 -0.328195
10.80473 15.17602 3.60633 0.532233 1.262271 -2.129968
10.06774 3.76458 6.21386 0.511335 -1.350199 -0.762960
12.37076 14.53818 9.06723 -0.812251 1.600927 -1.322859
13.73418 11.87576 9.62913 1.325889 -0.709131 2.705381
11.69146 3.91500 10.62085 3.419767 2.196259 4.139058
11.47951 6.56632 12.43334 1.803185 -0.135917 -1.074173
14.02344 9.52929 1.79307 1.022679 -1.014042 1.755803
8.60597 5.09706 4.62799 2.850185 -4.114691 1.986915
13.35530 6.72718 2.61112 -0.788848 -1.012851 -3.134866
12.50083 5.14371 7.53381 1.837505 -2.522935 1.079750
0.94128 8.27243 8.74281 0.245867 3.664074 -1.259078
10.34795 6.15872 9.30457 -2.547200 1.875737 -1.378450
14.66380 6.94255 12.62111 -1.139281 -0.367307 1.426798
10.12768 8.57791 10.54534 -1.239694 0.561090 1.526548
15.58084 13.04564 0.57882 -0.279859 -0.209805 2.661105
11.01326 11.51496 2.85988 2.093981 -0.193218 0.210707
14.65458 13.98775 6.87902 -0.919338 -0.165262 -3.057465
0.45594 5.29828 11.50675 0.955694 -1.425617 2.308336
1.35613 8.93445 0.82775 1.139884 2.831792 1.998195
15.82689 3.66647 0.28294 2.387194 3.479550 -1.679427
14.02135 6.52485 4.29255 0.416576 0.602487 -5.706010
4.54419 1.87981 4.85294 -0.339613 1.687605 3.552704
5.76409 3.12494 9.27793 -1.663412 2.648296 0.258051
6.93055 1.25518 10.50763 -1.299250 0.481677 4.293261
9.22634 5.41555 10.17578 -1.030188 -0.676992 -0.592577
10.92526 1.03554 12.03308 3.602988 3.709314 -4.574607
4.83685 10.27303 0.09558 1.047819 -2.872031 -0.031593
2.17108 10.09884 3.46896 3.853149 -1.472753 -3.547388
0.68387 8.45808 3.37764 -1.688277 0.619405 0.411410
5.80609 3.42875 4.69137 -0.706171 3.302571 1.334282
0.19466 9.80303 5.82411 2.064182 -0.344836 -2.802084
4.90257 6.69283 2.73128 -1.776306 3.436312 -0.020794
4.08634 15.89618 6.00238 0.784712 -1.522955 0.188469
5.31340 4.92763 7.76360 -0.028274 -2.832299 2.293593
3.11534 10.29620 5.34420 -2.057209 -0.216657 3.405942
3.63155 7.96542 5.15901 4.121390 -1.084681 -0.970125
0.91893 4.37741 9.16208 1.095611 0.421678 -1.362985
4.58655 6.97652 10.19567 0.371829 -3.469982 4.313777
2.49080 8.86061 12.78769 -2.064274 -0.186421 -0.302552
5.79095 13.78191 5.66362 -0.468865 0.534649 -4.029038
4.71592 14.91239 11.68115 5.074984 2.165636 -1.482208
0.76299 11.32747 3.34372 -4.227848 1.083250 2.850897
15.09796 1.02410 3.73606 0.009036 -5.709942 -0.026101
7.46616 15.55992 1.56331 -0.576718 -0.253067 -1.774697
2.00230 13.75004 9.21854 1.220285 1.013403 0.406318
6.37398 7.39251 6.04117 -0.649724 0.188323 -0.084172
1.08101 0.47173 8.54600 6.483907 -2.933020 2.985502
3.88847 10.28054 11.54683 -0.870724 5.751132 1.287564
3.58293 13.43193 12.38170 -2.899266 -2.349131 -2.353298
0.01459 3.24265 3.85801 -1.274971 -0.559263 -2.749409
15.80187 0.20584 9.91867 -1.399190 0.583493 4.077593
7.73342 3.81881 0.44480 2.713772 -0.844350 -0.560418
13.77195 1.96731 0.05275 -4.692858 0.362640 -0.594690
8.62965 6.00770 7.82192 2.055530 0.154086 0.720600
10.12643 6.59562 11.47187 0.662153 -3.416318 4.690319
3.49345 4.71473 2.11495 1.746177 -0.007725 -4.778170
7.31314 2.60029 4.78302 -1.130530 -3.805117 -0.678264
2.85967 5.38993 5.83567 0.396783 0.215562 0.741344
12.28381 11.29047 3.83351 -2.942487 0.500157 -0.866790
8.39740 3.85317 6.23084 0.766348 3.241743 -0.228008
10.16554 7.46961 8.17771 0.773599 -2.812561 -0.506295
11.15374 15.59635 8.22446 0.474268 -3.826239 -0.098410
8.90802 3.30235 3.96443 1.564571 4.558002 -4.047690
12.78190 6.52676 13.43233 -2.259404 1.707985 -0.702955
4.82069 9.70419 2.79047 2.497255 -0.193638 4.024864
8.57030 11.28156 12.90745 0.166122 -0.231373 2.997583
5.76515 4.24289 0.24007 -4.258241 -0.401524 -1.127138
7.25495 11.65633 3.12494 -0.905115 -3.225480 -1.075162
8.86137 6.48653 1.51308 -0.368992 1.525416 2.087921
13.74982 9.78343 9.93707 -4.263240 -0.091632 -1.367946
7.79220 8.92396 9.91488 -3.580598 -0.804397 -1.401759
12.41706 8.27948 2.06444 -4.022085 -4.072088 4.256238
11.59401 7.49508 10.29332 -0.596175 3.992839 -0.208068
8.23481 0.53019 8.68824 -0.851433 0.952507 -2.264186
9.81211 9.75512 9.44295 0.540079 -1.660660 2.873356
3.64459 12.44914 0.50015 -2.418307 -3.180140 4.395572
7.92319 1.82657 1.55092 2.983621 0.432251 2.833396
12.46518 9.97345 1.28919 0.728033 2.555873 -2.007476
6.30337 4.22846 2.79517 4.756053 -1.717472 -0.427514
7.79872 15.38937 13.21160 1.234366 0.022020 2.725007
4.56162 9.04912 10.46151 4.612926 -0.017997 -2.981455
12.15531 12.75868 9.13018 3.052051 7.178281 -0.264453
3.32289 0.26638 12.19011 -0.817935 3.507352 -0.216206
1.20827 14.91516 0.61876 1.949755 3.634424 0.378904
5.78618 12.76065 13.04217 0.505751 3.106750 1.333966
9.43888 15.42073 2.44589 3.210670 1.178449 1.590011
10.50260 2.02297 2.64215 -0.970175 -1.625809 -1.534557
0.68618 1.18982 2.00790 2.856743 -1.912203 4.490408
10.27578 0.94165 0.08810 -5.642526 -1.257167 6.825408
13.20433 14.55998 6.45759 2.193062 -1.173163 1.599757
10.64722 5.07168 5.38734 -0.989258 -1.825030 1.426882
13.93086 2.81650 5.31062 1.657309 -1.870751 -1.230134
10.56122 2.36733 5.49006 -0.829963 0.069356 1.479860
12.34185 15.18702 3.09717 -2.597273 -0.429357 1.190029
14.01479 2.18207 10.29029 1.646340 2.282695 1.223460
2.09697 15.69213 3.66783 -4.721514 0.140148 -0.272571
12.24901 3.93736 12.18542 -2.374145 -2.072917 -1.588382
12.06096 8.85711 7.49159 -0.542595 -2.250236 -2.085581
13.88032 5.68021 11.86706 1.493787 1.709620 -3.471072
0.43661 5.13915 2.82500 -2.593855 2.890946 -0.944095
14.30800 7.77399 1.43728 0.782681 2.459793 2.211521
14.34202 8.66175 12.11204 3.266100 -1.212039 2.986213
13.85669 5.22384 1.66244 2.811995 1.080322 0.095090
15.44768 6.96347 5.80138 1.719866 -0.669645 2.101437
11.92554 6.03038 2.21714 -0.086167 1.136835 2.163316
14.23021 9.83588 3.56368 2.871833 -0.293374 -2.485954
14.03771 6.45708 10.06472 0.040242 -1.137528 1.437903
8.96317 13.66750 7.46055 1.769401 0.950861 -0.412189
2.40763 8.61331 7.72585 -4.051865 1.296322 -1.984028
13.65861 5.28301 5.48507 -2.766638 0.131788 2.438936
15.90955 6.61972 0.28012 -1.870616 -2.213500 -1.853608
9.07554 8.39452 11.97161 3.112492 3.891722 -3.947384
0.06035 9.46793 9.37700 1.284197 -2.164677 -1.594258
8.43015 14.24656 11.72327 1.605244 -1.004582 1.134345
15.22047 10.51997 0.83417 -0.843825 -5.359877 -1.503057
0.62538 13.13217 2.02987 -2.665862 0.244152 -2.461353
7.90431 0.48216 7.44091 0.233874 -0.583092 -0.219803
9.82461 11.75449 6.37071 0.042475 0.538726 0.184642
0.49881 2.29176 7.88384 1.985628 4.248043 1.045830
7.07724 10.75054 0.24229 1.255778 -2.486657 -0.332332
1.14942 11.16625 7.70764 1.247111 -1.229871 -1.526849
15.98514 13.74066 5.66999 -2.221639 -1.626478 1.320734
14.12249 12.30105 0.62019 1.475548 3.445096 -0.531323
14.93484 11.21994 10.56871 3.351741 3.004067 -0.756167
13.67938 15.17954 9.79999 -4.302256 -1.108658 -1.130602
1.94046 12.04218 11.84293 0.023750 0.664947 0.386024
1.68812 11.17869 10.29462 0.124733 0.126567 -0.695834
0.30156 11.90824 11.14780 -0.228362 -0.367918 -0.141898
10.15521 14.61774 12.89988 0.824597 0.215237 0.215327
9.00772 13.43488 13.58413 0.405867 0.184852 0.038312
10.04090 12.97407 12.20828 0.225040 -0.044647 -0.283163
8.55968 15.71970 10.17583 -0.136523 -0.155260 0.378064
9.17092 1.37586 10.35941 0.219361 0.089529 -0.039309
10.30271 0.00039 10.39029 -0.067819 -0.056077 0.103853
5.54321 9.63680 6.06537 0.018122 -0.026885 0.019552
6.50590 11.13228 6.21173 0.633399 0.138268 0.019359
4.73854 11.22455 5.96506 -0.130244 -0.092286 -0.339867
5.65406 5.65475 12.31908 0.048665 0.402696 0.409440
6.46731 5.34498 10.74688 0.650810 -0.438072 -0.990410
7.24477 4.84456 12.27555 0.137054 -0.115252 -0.012770
8.10963 8.07380 13.58615 -0.001036 -0.324208 0.357269
7.64733 6.39093 0.30893 -1.028912 -0.510174 -0.526181
9.13612 6.72761 13.02992 -1.053517 -0.292704 -0.045986
12.20414 11.17984 7.63208 0.327348 0.150842 -0.627512
10.72621 10.24542 7.99585 -0.131965 -0.601016 -0.291705
10.88016 11.91533 8.57869 -0.984370 -1.065645 -0.488445
13.76268 0.56849 11.50078 0.013698 0.237324 -0.135975
13.56320 15.70230 13.03871 0.111470 -0.227476 0.291652
12.32479 15.56427 11.76959 0.204524 -0.265169 -0.038041
1.49140 0.05064 12.50865 0.213668 -0.276458 0.076314
0.07099 0.51667 13.48725 -0.370723 0.349997 0.120825
1.71517 0.92735 0.40351 0.117671 0.225316 -0.698810
5.37558 12.89303 8.84261 0.266361 -0.063919 -0.246218
5.38806 12.67557 10.61159 0.464723 0.387184 -0.008162
4.16211 11.83756 9.61471 -0.145145 -0.422083 -0.548506
9.14650 7.26248 3.50324 -0.546869 0.725413 -0.192333
9.97824 7.11095 5.07049 -0.268173 -0.065372 0.199708
10.58573 6.21489 3.65285 -0.063404 -0.161314 -0.062810
3.90184 3.40835 6.14576 -0.617387 0.569070 0.425040
3.68443 3.76521 4.40750 -0.125014 0.466302 -0.376713
2.59506 2.61126 5.22806 -0.460494 -0.091248 0.222210
11.27360 12.96603 0.86984 0.096638 1.018357 -0.211078
12.17963 11.44544 0.68756 0.015797 0.748472 0.270462
10.41118 11.46326 0.45059 -0.166988 0.256297 -0.040664
3.71084 8.87345 1.21305 -0.198168 -0.296690 -0.152414
4.13846 8.36125 13.20012 0.293058 -0.009823 0.200751
5.38301 8.38043 0.83575 0.159786 -0.279208 0.238870
13.62682 0.24523 1.54387 0.216689 0.089995 0.079324
14.83735 15.32725 0.62184 0.312197 0.114313 -0.111561
13.52222 14.47585 1.47433 -0.043710 -0.163013 0.008964
6.06330 0.82092 1.71718 -0.050443 -0.312337 -0.261314
4.63192 1.59616 0.98940 -0.587532 0.097223 -0.448085
5.56221 2.45216 2.24647 0.067751 0.377463 -0.705462
0.35709 4.67046 6.50432 1.479848 0.538607 0.596555
14.72284 3.99725 6.32788 0.810932 -0.167775 0.225681
0.08220 3.21890 5.50434 0.256752 -0.293268 0.866872
14.47020 4.13229 2.74667 -1.035807 -0.729880 0.495696
15.46441 2.94486 1.86085 -0.310222 -0.371982 0.264356
14.26642 2.39339 3.05802 -0.474014 -0.656488 0.108855
1.73846 6.06640 8.18938 0.028393 -0.447623 -0.478474
0.58584 6.44544 9.50986 -0.564370 -0.531148 0.451511
2.23408 5.87387 9.89597 0.044431 -0.124048 0.119399
1.51445 15.65497 5.19121 -0.134267 0.557550 -1.044844
0.88473 1.37009 5.62140 0.337202 -0.264492 -0.251750
15.83925 15.86906 5.73049 1.484816 -0.001045 0.367272
4.76086 6.24488 8.56459 0.533044 0.828337 -2.001613
4.35550 7.95939 8.82109 -0.131137 0.695117 -1.029928
3.14910 6.84950 8.14017 0.662081 -0.151104 -0.473374
2.47022 9.24522 10.91461 -0.124579 -0.399281 -0.606232
2.70969 8.00657 9.66125 0.511806 -0.191122 -0.439626
1.18544 8.05430 10.60400 -0.707238 -0.055781 0.952716
5.12923 0.03004 9.09665 0.462541 -0.059044 -0.019673
3.35604 0.24545 9.03850 -0.261530 0.200912 -0.199434
4.43480 1.63390 8.73961 0.272599 0.129302 -0.125014
4.49207 0.82665 3.66051 -0.236847 -0.667874 -0.831045
3.93977 2.10028 2.54425 -0.102740 0.661192 0.136209
2.81863 1.42838 3.73895 0.615993 0.456898 -0.303315
13.31734 2.38915 7.99241 -0.330742 0.015497 -0.163474
14.65109 1.65326 7.07729 -0.511845 0.159585 -0.498902
13.80009 0.70819 8.32511 -0.099739 0.094672 0.176762
2.41822 2.15007 12.69626 0.015379 -0.097942 0.136636
2.64537 3.01338 11.15139 -0.181731 0.234580 -0.170511
3.31730 3.68691 12.66029 -0.152150 0.073694 0.013476
11.28993 9.67125 5.69503 -0.021319 0.560327 0.000904
12.10121 8.08839 5.53070 0.218374 0.220075 -0.255451
10.47914 8.18917 6.27141 -0.189672 0.270074 0.021192
15.60927 14.33812 9.16901 -0.333340 -0.056554 0.498230
14.04636 13.50760 9.24510 0.531234 1.289382 0.201804
15.52136 12.59856 8.76901 1.524624 -0.790468 -0.580146
15.60477 13.40478 11.74678 -0.482716 -0.155065 -0.382955
15.95362 14.91341 12.61743 -0.538768 -0.543357 -0.358025
1.21215 13.67527 12.45080 -0.046619 0.170549 -0.021071
12.05297 11.38918 11.38490 -1.386467 0.122102 1.377964
12.60107 13.08306 11.45430 -0.508478 0.230889 0.113630
13.64830 11.78240 12.07691 -0.464265 -0.203146 0.493761
6.36955 10.99033 10.39992 -0.271404 0.443988 -0.948723
6.75629 11.86445 11.90977 -0.465219 0.027212 -0.059889
7.99279 10.84382 11.12175 -0.154090 -0.302522 -0.462331
6.79652 14.14655 0.62973 0.941607 -0.112542 0.350332
6.22518 12.67890 1.46963 0.141046 -0.308933 -0.209028
7.64911 12.60318 0.40016 0.570755 0.474736 -0.374918
15.79517 0.67574 7.28930 -1.976852 1.187384 -0.052697
0.35082 14.93985 6.81533 -0.158208 -0.537531 -0.678281
1.64562 0.32862 7.06355 -0.122615 0.853231 -2.514330
7.49441 1.85486 12.43888 1.382771 0.964032 0.362249
5.75179 1.39549 12.24230 -1.628036 0.550315 0.546852
7.01201 0.14033 12.27208 -0.872030 -0.089849 0.468106
6.85217 8.30201 4.20689 0.667949 0.494550 -0.049394
7.23620 6.56097 4.30541 -0.382625 -0.041443 -0.169368
5.55405 7.06848 4.18806 1.031667 -1.754368 0.069155
-----------------------------------------------------------------------------------
total drift: -0.019456 -0.050723 0.042161
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1673.9757606118 eV
energy without entropy= -1673.6089934831 energy(sigma->0) = -1673.85350490
d Force = 0.1220324E+02[ 0.105E+02, 0.139E+02] d Energy = 0.1215517E+02 0.481E-01
d Force =-0.2879181E+02[-0.386E+02,-0.190E+02] d Ewald =-0.2882728E+02 0.355E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) :-0.1763593E+02 (-0.1296988E+03)
number of electron 1184.9999752 magnetization
augmentation part 60.1383350 magnetization
free energy = -0.169161169318E+04 energy without entropy= -0.169152133881E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1964
total energy-change (2. order) :-0.3856088E+02 (-0.9753038E+01)
number of electron 1184.9999914 magnetization
augmentation part 55.9207637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2339
0.2339
free energy = -0.173017256969E+04 energy without entropy= -0.173017653582E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) : 0.3043593E+02 (-0.2659731E+01)
number of electron 1184.9999770 magnetization
augmentation part 57.9400662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2327
0.3148 0.1506
free energy = -0.169973663681E+04 energy without entropy= -0.169965422537E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1852
total energy-change (2. order) : 0.3797061E+01 (-0.2032322E+01)
number of electron 1184.9999778 magnetization
augmentation part 58.6717778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2544
0.4342 0.1645 0.1645
free energy = -0.169593957580E+04 energy without entropy= -0.169583810059E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.6461299E-01 (-0.1811884E+01)
number of electron 1184.9999793 magnetization
augmentation part 58.6871766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2770
0.6329 0.2138 0.1306 0.1306
free energy = -0.169587496281E+04 energy without entropy= -0.169571936068E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.2106040E+01 (-0.8915537E+00)
number of electron 1184.9999762 magnetization
augmentation part 58.8746130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2728
0.6987 0.2850 0.1360 0.1360 0.1081
free energy = -0.169376892269E+04 energy without entropy= -0.169363845588E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) : 0.8380403E+00 (-0.4945501E+00)
number of electron 1184.9999801 magnetization
augmentation part 58.4977990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2812
0.8262 0.3089 0.2095 0.1568 0.0930 0.0930
free energy = -0.169293088237E+04 energy without entropy= -0.169275388774E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) : 0.4425387E+00 (-0.4055754E+00)
number of electron 1184.9999766 magnetization
augmentation part 59.0488350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3046
0.7711 0.6308 0.2722 0.1463 0.1147 0.1147 0.0825
free energy = -0.169248834369E+04 energy without entropy= -0.169236133686E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) : 0.1908459E+00 (-0.1732513E+00)
number of electron 1184.9999784 magnetization
augmentation part 58.5394797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3195
0.8393 0.8393 0.2867 0.1646 0.1646 0.0946 0.0946 0.0725
free energy = -0.169229749775E+04 energy without entropy= -0.169205157856E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 1988
total energy-change (2. order) : 0.4088051E+00 (-0.3022468E+00)
number of electron 1184.9999785 magnetization
augmentation part 58.7546667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3419
1.0030 1.0030 0.3156 0.1784 0.1587 0.1587 0.0952 0.0952 0.0691
free energy = -0.169188869266E+04 energy without entropy= -0.169164813737E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) : 0.1426192E-01 (-0.1536682E+00)
number of electron 1184.9999735 magnetization
augmentation part 58.6399731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3453
1.0810 1.0810 0.3508 0.2243 0.2243 0.1050 0.1050 0.1079 0.1079 0.0656
free energy = -0.169187443074E+04 energy without entropy= -0.169165825878E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) : 0.1906271E+00 (-0.1194029E+00)
number of electron 1184.9999796 magnetization
augmentation part 58.7064159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3511
1.2921 1.0132 0.4209 0.2633 0.2633 0.1317 0.1317 0.0973 0.0973 0.0834
0.0678
free energy = -0.169168380362E+04 energy without entropy= -0.169140009893E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) : 0.1181133E+00 (-0.6733516E-01)
number of electron 1184.9999786 magnetization
augmentation part 58.6107552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3483
1.4143 0.8861 0.5431 0.3015 0.3015 0.1501 0.1226 0.1226 0.0972 0.0972
0.0783 0.0651
free energy = -0.169156569034E+04 energy without entropy= -0.169124409514E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) : 0.4345623E-01 (-0.8039178E-01)
number of electron 1184.9999789 magnetization
augmentation part 58.7645009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3442
1.4861 0.7959 0.5468 0.5468 0.2197 0.1924 0.1312 0.1312 0.0996 0.0996
0.0913 0.0671 0.0671
free energy = -0.169152223411E+04 energy without entropy= -0.169118925271E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.2735291E-01 (-0.6378659E-01)
number of electron 1184.9999774 magnetization
augmentation part 58.5946744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3426
1.4779 0.7111 0.6826 0.6826 0.2466 0.1833 0.1833 0.1163 0.1163 0.0984
0.0984 0.0743 0.0668 0.0589
free energy = -0.169149488120E+04 energy without entropy= -0.169120360180E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) : 0.5964715E-01 (-0.2163654E-01)
number of electron 1184.9999785 magnetization
augmentation part 58.6603941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3825
1.5239 1.0120 1.0120 0.6817 0.3064 0.2229 0.2229 0.1293 0.1293 0.0975
0.0975 0.1023 0.0763 0.0651 0.0577
free energy = -0.169143523405E+04 energy without entropy= -0.169110365600E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 2036
total energy-change (2. order) :-0.4929483E-01 (-0.3127647E-01)
number of electron 1184.9999784 magnetization
augmentation part 58.6470042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4029
1.9191 1.0601 1.0601 0.6921 0.3728 0.2317 0.2317 0.1412 0.1210 0.1210
0.0981 0.0981 0.1024 0.0744 0.0653 0.0570
free energy = -0.169148452889E+04 energy without entropy= -0.169108861957E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) : 0.6585792E-02 (-0.3691757E-01)
number of electron 1184.9999786 magnetization
augmentation part 58.6844971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4017
2.1658 0.9208 0.9208 0.9102 0.3712 0.2829 0.2085 0.2085 0.1298 0.1298
0.0978 0.0978 0.0982 0.0908 0.0742 0.0653 0.0571
free energy = -0.169147794310E+04 energy without entropy= -0.169115012369E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 2060
total energy-change (2. order) : 0.3857884E-01 (-0.2775947E-01)
number of electron 1184.9999779 magnetization
augmentation part 58.6716163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3939
2.2407 0.9704 0.8852 0.8852 0.4027 0.3201 0.2184 0.2184 0.1316 0.1316
0.1206 0.0981 0.0981 0.0927 0.0825 0.0720 0.0654 0.0571
free energy = -0.169143936425E+04 energy without entropy= -0.169108133279E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 20) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) : 0.1688690E-01 (-0.7275314E-02)
number of electron 1184.9999783 magnetization
augmentation part 58.6937746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3926
2.2794 1.0193 0.8821 0.8821 0.4635 0.3101 0.2406 0.2406 0.1991 0.1331
0.1331 0.0980 0.0980 0.1070 0.1003 0.0786 0.0728 0.0654 0.0571
free energy = -0.169142247735E+04 energy without entropy= -0.169105319666E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 21) ---------------------------------------
eigenvalue-minimisations : 1804
total energy-change (2. order) :-0.6233454E-02 (-0.2097468E-02)
number of electron 1184.9999786 magnetization
augmentation part 58.6756070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3880
2.2915 0.9944 0.8869 0.8869 0.5253 0.3182 0.3182 0.2343 0.2343 0.1469
0.1255 0.1255 0.0979 0.0979 0.1078 0.0937 0.0795 0.0720 0.0654 0.0571
free energy = -0.169142871080E+04 energy without entropy= -0.169106249468E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 22) ---------------------------------------
eigenvalue-minimisations : 1852
total energy-change (2. order) : 0.2652323E-02 (-0.1344010E-02)
number of electron 1184.9999782 magnetization
augmentation part 58.6963808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3986
2.2982 0.9663 0.9663 0.8328 0.8328 0.3820 0.3820 0.2298 0.2298 0.2026
0.1283 0.1283 0.1274 0.0980 0.0980 0.0984 0.0961 0.0790 0.0654 0.0722
0.0571
free energy = -0.169142605848E+04 energy without entropy= -0.169105451601E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 23) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) : 0.1113199E-03 (-0.1058800E-02)
number of electron 1184.9999782 magnetization
augmentation part 58.6923855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4068
2.3215 1.0627 1.0627 0.8777 0.8777 0.4776 0.3162 0.3162 0.2189 0.2189
0.1594 0.1292 0.1292 0.1196 0.0979 0.0979 0.0960 0.0960 0.0790 0.0722
0.0654 0.0571
free energy = -0.169142594716E+04 energy without entropy= -0.169106117081E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 24) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) : 0.8683091E-04 (-0.4719041E-03)
number of electron 1184.9999781 magnetization
augmentation part 58.7061990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4084
2.3486 1.0768 1.0768 0.9289 0.9289 0.5169 0.3323 0.3323 0.2275 0.2275
0.2233 0.1426 0.1289 0.1289 0.0979 0.0979 0.1119 0.0989 0.0931 0.0571
0.0654 0.0722 0.0791
free energy = -0.169142586033E+04 energy without entropy= -0.169107285800E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 25) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) : 0.2072167E-03 (-0.2773250E-03)
number of electron 1184.9999781 magnetization
augmentation part 58.7053978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4084
2.3594 1.1264 1.1264 0.9176 0.9176 0.5738 0.4061 0.3236 0.3018 0.2220
0.2220 0.1529 0.1278 0.1278 0.1290 0.0979 0.0979 0.1018 0.1018 0.0931
0.0571 0.0654 0.0722 0.0791
free energy = -0.169142565311E+04 energy without entropy= -0.169106476605E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 26) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.2986305E-03 (-0.1600177E-03)
number of electron 1184.9999781 magnetization
augmentation part 58.7016308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4238
2.3749 1.3138 1.3138 0.8987 0.8987 0.5734 0.5734 0.3439 0.3439 0.2275
0.2275 0.2097 0.1478 0.1271 0.1271 0.1308 0.0979 0.0979 0.1007 0.1007
0.0923 0.0791 0.0571 0.0722 0.0654
free energy = -0.169142535448E+04 energy without entropy= -0.169106556569E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 27) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.4842595E-04 (-0.5823567E-04)
number of electron 1184.9999781 magnetization
augmentation part 58.7006120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4333
2.4193 1.3892 1.3892 0.9349 0.9349 0.6304 0.6304 0.4045 0.2994 0.2994
0.2238 0.2238 0.1970 0.1447 0.1277 0.1277 0.1276 0.0979 0.0979 0.1002
0.1002 0.0924 0.0791 0.0571 0.0722 0.0654
free energy = -0.169142540291E+04 energy without entropy= -0.169106503939E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 28) ---------------------------------------
eigenvalue-minimisations : 1796
total energy-change (2. order) : 0.2984418E-04 (-0.2902959E-04)
number of electron 1184.9999781 magnetization
augmentation part 58.6999775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4349
2.4439 1.4133 1.4133 0.9523 0.9523 0.7309 0.5820 0.4692 0.3246 0.3246
0.2262 0.2262 0.2247 0.1686 0.1457 0.1276 0.1276 0.1276 0.0979 0.0979
0.0571 0.0654 0.0722 0.0791 0.1002 0.1002 0.0924
free energy = -0.169142537307E+04 energy without entropy= -0.169106467447E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 29) ---------------------------------------
eigenvalue-minimisations : 1372
total energy-change (2. order) : 0.1337261E-04 (-0.1485843E-04)
number of electron 1184.9999782 magnetization
augmentation part 58.6999363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4380
2.4697 1.6033 1.2415 0.9528 0.9528 0.8982 0.5553 0.5553 0.3486 0.3486
0.2617 0.2230 0.2230 0.1938 0.1497 0.1411 0.1276 0.1276 0.1278 0.0979
0.0979 0.0571 0.0654 0.0722 0.0791 0.1002 0.1002 0.0924
free energy = -0.169142535969E+04 energy without entropy= -0.169106496047E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 30) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) : 0.4836475E-06 (-0.7375835E-05)
number of electron 1184.9999782 magnetization
augmentation part 58.6999363 magnetization
free energy = -0.169142535921E+04 energy without entropy= -0.169106525243E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.4857 2 -53.2599 3 -53.5650 4 -54.8477 5 -55.2349
6 -52.4849 7 -53.7196 8 -55.2725 9 -52.5687 10 -57.1524
11 -52.8332 12 -52.8184 13 -53.8380 14 -54.2313 15 -53.5564
16 -54.0693 17 -53.5298 18 -54.1489 19 -52.9227 20 -53.4166
21 -51.5386 22 -52.7526 23 -53.0324 24 -51.7742 25 -51.3614
26 -51.2702 27 -53.2888 28 -52.8133 29 -52.0225 30 -53.2008
31 -51.3544 32 -53.2651 33 -51.6249 34 -51.8487 35 -51.9931
36 -52.4391 37 -53.8968 38 -51.8573 39 -52.9396 40 -52.6847
41 -51.9055 42 -51.0988 43 -52.5841 44 -52.4985 45 -53.4642
46 -51.8051 47 -52.4306 48 -51.8438 49 -52.9289 50 -54.1304
51 -54.6806 52 -54.4241 53 -88.9313 54 -88.1994 55 -87.8554
56 -88.1663 57 -88.6613 58 -88.3172 59 -88.7828 60 -88.9087
61 -89.1238 62 -89.4213 63 -87.7040 64 -88.8505 65 -89.5141
66 -88.4564 67 -87.8542 68 -88.1303 69 -88.2148 70 -88.4677
71 -88.2572 72 -88.8242 73 -88.4710 74 -89.0093 75 -88.5459
76 -87.0384 77 -88.1064 78 -89.2581 79 -88.2433 80 -88.4078
81 -89.3176 82 -89.1214 83 -89.8770 84 -89.1336 85 -89.2490
86 -88.7049 87 -88.2514 88 -89.3518 89 -87.3694 90 -88.2635
91 -88.9891 92 -87.2912 93 -86.3680 94 -88.6799 95 -89.0113
96 -88.7884 97 -89.1237 98 -88.9436 99 -88.9816 100 -87.9332
101 -88.3915 102 -88.5407 103 -88.1053 104 -89.6133 105 -87.9412
106 -87.2627 107 -87.9286 108 -88.6363 109 -72.7993 110 -73.7209
111 -74.3690 112 -74.7039 113 -74.3521 114 -73.2361 115 -73.6633
116 -73.2123 117 -73.1110 118 -74.1544 119 -73.7858 120 -71.9952
121 -74.2167 122 -73.5322 123 -72.8393 124 -76.9614 125 -73.4323
126 -72.2395 127 -74.9088 128 -74.2076 129 -73.9148 130 -74.0834
131 -74.2587 132 -73.8162 133 -74.1746 134 -73.0334 135 -72.9386
136 -75.1068 137 -75.5542 138 -74.8795 139 -73.9504 140 -74.6949
141 -73.1273 142 -73.7342 143 -72.6263 144 -72.6381 145 -72.8768
146 -74.3965 147 -71.7125 148 -75.5252 149 -72.0612 150 -72.9560
151 -73.3032 152 -75.0829 153 -74.4420 154 -73.9702 155 -74.0291
156 -75.5155 157 -73.2903 158 -73.2537 159 -75.6119 160 -76.2288
161 -73.7021 162 -73.1060 163 -75.0145 164 -73.7452 165 -75.8217
166 -72.9758 167 -78.8635 168 -74.6775 169 -74.2428 170 -72.6604
171 -74.8634 172 -73.7891 173 -74.3440 174 -73.3035 175 -73.5045
176 -73.9697 177 -73.5003 178 -71.2981 179 -76.8002 180 -74.3422
181 -73.2898 182 -72.4585 183 -76.5340 184 -72.0330 185 -72.2399
186 -72.6153 187 -76.5694 188 -74.3896 189 -73.5933 190 -74.1123
191 -73.5317 192 -73.3556 193 -75.1204 194 -73.4454 195 -72.7768
196 -72.0126 197 -73.5627 198 -73.3745 199 -72.7714 200 -74.4176
201 -73.9568 202 -73.9587 203 -72.7015 204 -72.9155 205 -73.5991
206 -74.6861 207 -72.6591 208 -76.1773 209 -72.6152 210 -74.6382
211 -75.6919 212 -72.0564 213 -74.2340 214 -71.8303 215 -72.7827
216 -72.8818 217 -37.1765 218 -35.8224 219 -35.7299 220 -36.4345
221 -35.4574 222 -35.8132 223 -34.8966 224 -35.0279 225 -35.1515
226 -36.5944 227 -35.9948 228 -35.7827 229 -36.5263 230 -37.1087
231 -35.7906 232 -35.1492 233 -35.3149 234 -35.4084 235 -35.1259
236 -34.7335 237 -34.7452 238 -34.5483 239 -35.1179 240 -34.7572
241 -36.2846 242 -35.7486 243 -36.1725 244 -36.5338 245 -36.7198
246 -36.6317 247 -35.7369 248 -35.4513 249 -34.8985 250 -36.0639
251 -35.0263 252 -35.7039 253 -35.4154 254 -34.9320 255 -35.0352
256 -36.0737 257 -35.7959 258 -35.7716 259 -34.8806 260 -35.8433
261 -35.0785 262 -35.2907 263 -36.1291 264 -35.7184 265 -36.3276
266 -36.3198 267 -35.3177 268 -35.8930 269 -35.1182 270 -35.2580
271 -36.1390 272 -36.4084 273 -36.4332 274 -36.1374 275 -35.0585
276 -35.6355 277 -35.9191 278 -35.7621 279 -36.0828 280 -36.3328
281 -37.5003 282 -37.5678 283 -36.3907 284 -36.8346 285 -35.9231
286 -36.1603 287 -35.8475 288 -35.9314 289 -35.1659 290 -35.2193
291 -34.8444 292 -36.1789 293 -36.3278 294 -36.2633 295 -34.9000
296 -34.8366 297 -35.1603 298 -36.8057 299 -38.3995 300 -36.9963
301 -35.5116 302 -35.7771 303 -35.5028 304 -37.3449 305 -36.1214
306 -35.6265 307 -36.3936 308 -35.3092 309 -35.1009 310 -35.4982
311 -35.8438 312 -35.8547 313 -38.0383 314 -38.3170 315 -37.2826
316 -37.8961 317 -37.6964 318 -36.8815 319 -37.1850 320 -36.9196
321 -37.6724
E-fermi : 1.7419 XC(G=0): -8.7343 alpha+bet : -8.4775
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6956 2.00000
2 -23.7256 2.00000
3 -23.2448 2.00000
4 -23.2284 2.00000
5 -22.8080 2.00000
6 -22.6019 2.00000
7 -20.7086 2.00000
8 -20.4322 2.00000
9 -20.2865 2.00000
10 -20.2418 2.00000
11 -19.8880 2.00000
12 -19.4800 2.00000
13 -19.3487 2.00000
14 -19.2695 2.00000
15 -19.1051 2.00000
16 -19.0621 2.00000
17 -19.0126 2.00000
18 -18.9801 2.00000
19 -18.9479 2.00000
20 -18.8754 2.00000
21 -18.8579 2.00000
22 -18.7980 2.00000
23 -18.7335 2.00000
24 -18.6957 2.00000
25 -18.6644 2.00000
26 -18.5917 2.00000
27 -18.5416 2.00000
28 -18.4301 2.00000
29 -18.3730 2.00000
30 -18.3642 2.00000
31 -18.3542 2.00000
32 -18.3323 2.00000
33 -18.2764 2.00000
34 -18.2635 2.00000
35 -18.2348 2.00000
36 -18.2058 2.00000
37 -18.1436 2.00000
38 -18.0771 2.00000
39 -18.0681 2.00000
40 -18.0139 2.00000
41 -17.9553 2.00000
42 -17.8901 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.163 13.514 0.002 0.000 -0.003 -0.009 0.002 0.011
13.514 17.969 0.003 0.000 -0.004 -0.012 0.002 0.014
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0.002 0.002 -0.017 8.449 0.020 0.027 -18.680 -0.034
0.011 0.014 -0.011 0.020 8.447 0.014 -0.034 -18.676
total augmentation occupancy for first ion, spin component: 1
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-4.220 2.285 -0.353 0.331 0.336 -0.060 0.062 0.049
0.584 -0.353 1.453 -0.323 -0.348 0.132 -0.064 -0.055
-0.585 0.331 -0.323 1.533 0.223 -0.064 0.139 0.055
-0.516 0.336 -0.348 0.223 1.495 -0.055 0.054 0.126
0.102 -0.060 0.132 -0.064 -0.055 0.016 -0.011 -0.010
-0.106 0.062 -0.064 0.139 0.054 -0.011 0.017 0.009
-0.085 0.049 -0.055 0.055 0.126 -0.010 0.009 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1456.59551 1456.59551 1456.59551
Ewald -9271.60500-11511.80866 -9964.73899 -258.77355 -302.72656 710.76032
Hartree 11018.38668 9955.96790 10100.64049 84.67007 203.63759 83.64719
E(xc) -5035.04728 -5036.00530 -5036.35041 -1.97217 0.33581 1.87173
Local -17593.99974-14410.00219-15993.83268 150.58038 33.94564 -722.35451
n-local -977.16284 -1025.35984 -892.64971 11.03198 -31.73349 19.08282
augment 354.74713 362.09566 345.82897 -0.16648 4.31006 -3.87822
Kinetic 20082.78330 20244.61228 20016.27729 20.70120 61.83089 -100.50700
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 34.6977551 36.0953614 31.7704668 6.0714297 -30.4000459 -11.3776743
in kB 15.9056428 16.5463132 14.5637576 2.7831769 -13.9355491 -5.2155888
external PRESSURE = 15.6719045 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3495.11
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.312E+02 0.556E+02 -.736E+02 0.352E+02 -.591E+02 0.743E+02 -.154E+01 0.113E+00 0.490E+00 -.151E-01 0.929E-02 0.956E-02
0.899E+02 0.695E+02 0.687E+01 -.972E+02 -.707E+02 -.811E+01 -.663E+00 -.134E+01 0.107E+00 0.714E-02 -.188E-01 0.185E-02
0.884E+01 0.151E+03 -.883E+02 -.810E+01 -.156E+03 0.970E+02 0.141E+01 0.279E+01 -.189E+01 0.428E-02 -.215E-01 -.510E-02
-.540E+01 -.764E+01 -.651E+02 0.920E+01 0.671E+01 0.640E+02 0.283E+01 -.212E+00 -.194E+01 0.181E-01 -.170E-01 -.192E-02
-.349E+02 -.146E+02 0.692E+02 0.383E+02 0.159E+02 -.776E+02 -.469E+01 0.892E+00 0.938E+01 0.776E-02 0.139E-02 -.102E-01
0.137E+02 0.280E+02 -.108E+02 -.134E+02 -.261E+02 0.105E+02 -.233E+01 0.109E+01 -.491E+01 -.104E-01 -.906E-02 0.560E-02
0.331E+02 -.271E+01 0.157E+02 -.352E+02 -.376E-01 -.176E+02 0.151E+01 0.290E+01 0.271E+01 0.788E-03 0.102E-01 -.351E-02
0.115E+03 -.330E+02 -.826E+02 -.138E+03 0.513E+02 0.896E+02 0.190E+02 -.158E+02 -.527E+01 0.278E-02 -.117E-01 -.562E-02
0.253E+02 0.674E+02 0.162E+01 -.246E+02 -.675E+02 -.226E+01 -.101E+01 0.326E+00 0.543E+00 -.107E-01 -.333E-01 0.156E-01
0.120E+03 0.965E+02 -.188E+03 -.135E+03 -.120E+03 0.202E+03 0.730E+01 0.113E+02 -.680E+01 0.824E-02 0.195E-01 0.919E-02
0.482E+02 0.115E+03 0.333E+02 -.551E+02 -.117E+03 -.440E+02 0.596E+01 0.166E+01 0.635E+01 0.138E-02 -.175E-01 -.186E-02
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0.372E+02 -.260E+02 0.633E+02 -.371E+02 0.311E+02 -.654E+02 -.115E+01 -.585E+01 0.350E+01 -.152E-02 -.913E-02 0.125E-01
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0.339E+02 -.479E+02 -.135E+02 -.375E+02 0.509E+02 -.117E+02 -.218E+01 0.234E+01 -.718E+00 0.725E-02 0.729E-03 0.947E-02
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0.276E+03 0.120E+03 -.175E+02 -.316E+03 -.122E+03 0.214E+02 0.265E+02 0.114E+01 -.258E+01 0.262E-01 -.177E-01 -.106E-01
0.190E+00 -.951E+02 0.816E+02 -.387E+01 0.963E+02 -.847E+02 0.470E+01 -.255E+01 0.376E+01 0.536E-02 0.275E-01 -.163E-01
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0.107E+02 -.675E+01 -.855E+02 -.908E+01 0.607E+01 0.881E+02 -.275E+01 0.126E+01 -.287E+01 0.144E-01 0.326E-02 0.321E-01
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0.493E+02 -.125E+03 -.209E+02 -.458E+02 0.126E+03 0.197E+02 -.370E+01 -.439E+00 0.127E+01 0.106E-03 0.608E-02 0.873E-02
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0.608E+02 0.333E+02 0.162E+02 -.597E+02 -.343E+02 -.153E+02 -.107E+01 0.610E+00 -.129E+01 -.710E-03 -.148E-01 0.905E-02
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0.749E+02 -.114E+03 0.151E+03 -.767E+02 0.115E+03 -.157E+03 0.246E+01 -.331E+00 0.544E+01 -.137E-01 0.380E-01 -.114E-01
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0.739E+02 -.496E+01 0.480E+02 -.743E+02 0.430E+01 -.472E+02 0.124E+00 0.318E-01 -.357E+00 -.561E-02 0.147E-01 0.240E-02
0.107E+03 -.712E+02 -.666E+02 -.102E+03 0.735E+02 0.667E+02 -.572E+01 -.233E+01 0.585E+00 -.165E-01 0.178E-01 -.838E-02
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0.119E+02 -.249E+02 -.169E+03 -.107E+02 0.315E+02 0.168E+03 -.220E+01 -.604E+01 0.394E+00 -.875E-02 -.816E-02 -.858E-02
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0.306E+02 -.474E+02 0.415E+02 -.232E+02 0.489E+02 -.428E+02 -.768E+01 -.216E+01 0.263E+01 -.175E-01 0.120E-02 0.614E-02
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0.903E+02 -.780E+02 -.110E+03 -.860E+02 0.673E+02 0.106E+03 -.484E+01 0.100E+02 0.468E+01 -.150E-01 0.167E-01 0.150E-01
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0.389E+02 0.594E+02 0.130E+03 -.369E+02 -.527E+02 -.120E+03 -.244E+01 -.297E+01 -.737E+01 -.281E-02 -.261E-01 0.263E-02
-.435E+02 0.553E+01 0.332E+02 0.409E+02 0.282E+01 -.304E+02 0.223E+01 -.639E+01 -.363E+01 0.136E-02 -.159E-01 0.144E-01
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0.226E+03 -.562E+02 -.620E+02 -.221E+03 0.560E+02 0.632E+02 -.761E+01 0.367E+01 -.244E+01 -.147E-01 0.202E-01 0.164E-01
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0.737E+02 0.118E+03 0.801E+02 -.687E+02 -.112E+03 -.713E+02 -.551E+01 -.425E+01 -.168E+02 0.860E-02 -.205E-01 0.449E-03
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0.418E+02 0.751E+02 0.849E+02 -.509E+02 -.623E+02 -.808E+02 0.103E+02 -.107E+02 -.622E+01 -.672E-02 0.860E-02 -.895E-02
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-----------------------------------------------------------------------------------------------
0.473E+02 0.618E+02 -.844E+02 -.453E-12 0.212E-11 -.942E-12 -.473E+02 -.617E+02 0.845E+02 0.345E-01 -.171E+00 -.680E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.35970 0.45381 2.75155 2.442648 -3.415470 1.193500
3.62282 3.65652 8.65388 -7.885238 -2.522617 -1.135226
11.06469 3.80647 8.99343 2.144001 -1.501160 6.772295
4.83052 4.12443 8.86063 6.649372 -1.158732 -3.033602
11.61663 6.74788 7.24389 -1.229481 2.291377 0.995792
3.69661 6.00390 13.05709 -2.087262 3.017947 -5.169913
1.06110 10.10463 12.03298 -0.598844 0.155783 0.820880
3.22198 0.56729 6.22144 -3.921990 2.551186 1.649692
10.46305 14.93021 5.29796 -0.273366 0.190913 -0.078320
3.09031 11.58684 1.00525 -8.125018 -12.656041 7.460571
10.66898 3.81561 7.86241 -0.925804 -0.221634 -4.280773
9.37005 9.99737 1.81090 6.292544 -3.299647 2.192924
9.77471 5.87153 1.72852 4.673931 -5.616704 -0.045371
7.30859 6.96745 11.93701 -1.040451 -0.795143 1.405930
5.29931 14.26548 2.44048 3.834085 -3.294477 28.374368
5.12351 14.43145 1.40041 -5.834499 5.389321 -25.910385
12.11104 5.44540 9.50996 0.285473 -1.657971 -0.168523
12.84161 2.73846 5.39787 -13.306090 -0.688938 1.320539
1.27781 11.33598 11.28443 1.032205 -1.264491 0.595504
9.43470 13.78002 12.63723 -0.523835 0.019776 -0.805030
9.30088 0.33772 10.67049 -0.085044 -0.005595 -0.066101
5.66361 10.67412 5.71521 0.513140 0.019774 -0.471479
6.64471 5.64077 11.79195 1.389441 1.338862 -0.565645
8.05437 7.03925 13.18653 -1.067516 0.579889 -0.250522
11.43368 10.99012 8.35447 -0.662932 0.118871 -0.712369
13.06220 0.18951 12.23701 0.652991 -1.951180 -0.770856
1.09744 0.14022 13.55733 -0.129180 -0.623093 0.777505
4.74352 12.75118 9.72628 -0.322537 0.037594 -0.124300
9.67170 6.61669 4.15184 -0.272997 0.386263 0.035635
3.62217 2.97373 5.14450 0.182656 -0.081919 0.003661
11.22057 11.92647 1.02203 -0.278955 0.987799 -0.071903
4.51472 8.91816 0.43862 0.423453 0.178887 0.020108
14.20819 15.32039 1.51000 -0.101916 0.114149 -0.078266
5.61075 1.75193 1.36470 0.043497 -0.420800 -0.434944
15.69573 4.19817 5.84754 0.891627 -0.137347 0.573577
15.02626 3.15956 2.85779 1.128761 -0.565317 0.940012
1.39488 5.72849 9.18977 -0.366121 -1.315377 -0.458429
4.20711 7.11502 8.14895 0.488469 0.761049 -1.275988
2.25604 8.18854 10.62018 -2.365934 2.217384 -4.195595
4.30357 0.70694 9.31665 0.282322 0.299285 -0.251209
3.64350 1.22200 3.04660 -0.553982 -0.449387 -0.639903
14.15372 1.69779 8.02886 -0.355764 -0.080631 -1.013443
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7.51430 1.86596 12.44023 0.541936 0.730151 0.576635
5.73543 1.40077 12.24780 -1.514749 0.495700 0.288054
7.00517 0.13526 12.27684 -0.856860 0.362237 0.315981
6.85770 8.30602 4.20611 0.637367 0.482216 0.013097
7.23461 6.55746 4.30242 -0.545867 0.332483 0.056576
5.56015 7.05096 4.18811 1.331494 -1.304873 0.177767
-----------------------------------------------------------------------------------
total drift: 0.029924 -0.115966 0.048765
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1691.4253592089 eV
energy without entropy= -1691.0652524339 energy(sigma->0) = -1691.30532362
d Force = 0.1731172E+02[ 0.449E+01, 0.301E+02] d Energy = 0.1744960E+02-0.138E+00
d Force =-0.1907812E+03[-0.271E+03,-0.111E+03] d Ewald =-0.1907815E+03 0.323E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1530
total energy-change (2. order) : 0.2721072E+03 (-0.3563765E+04)
number of electron 1184.9999998 magnetization
augmentation part 63.4741679 magnetization
free energy = -0.141931812693E+04 energy without entropy= -0.141930682322E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1699
total energy-change (2. order) :-0.2826207E+03 (-0.2779476E+03)
number of electron 1185.0000153 magnetization
augmentation part 66.0265891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6715
0.6715
free energy = -0.170193877890E+04 energy without entropy= -0.170183845233E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1948
total energy-change (2. order) : 0.1216857E+02 (-0.2403816E+02)
number of electron 1184.9999983 magnetization
augmentation part 64.2025049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5289
0.7165 0.3413
free energy = -0.168977020854E+04 energy without entropy= -0.168970056341E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1948
total energy-change (2. order) : 0.4066418E+02 (-0.1084183E+02)
number of electron 1184.9999998 magnetization
augmentation part 64.7881882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4629
0.6313 0.4579 0.2994
free energy = -0.164910603076E+04 energy without entropy= -0.164912484719E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) : 0.2411365E+02 (-0.7670185E+01)
number of electron 1185.0000048 magnetization
augmentation part 62.9312461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4440
0.5793 0.5793 0.3240 0.2936
free energy = -0.162499237931E+04 energy without entropy= -0.162508950755E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1804
total energy-change (2. order) : 0.6884489E+00 (-0.4940314E+01)
number of electron 1185.0000079 magnetization
augmentation part 62.1091923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4945
0.8465 0.8465 0.3729 0.2033 0.2033
free energy = -0.162430393043E+04 energy without entropy= -0.162430175178E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.2384902E+01 (-0.2448004E+01)
number of electron 1185.0000010 magnetization
augmentation part 61.1906851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4877
0.9821 0.9821 0.3118 0.3118 0.1694 0.1694
free energy = -0.162668883216E+04 energy without entropy= -0.162677802618E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 1948
total energy-change (2. order) : 0.7748832E+01 (-0.2032368E+01)
number of electron 1185.0000086 magnetization
augmentation part 62.3076702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4752
1.0541 1.0541 0.3563 0.3563 0.1750 0.1750 0.1554
free energy = -0.161893999973E+04 energy without entropy= -0.161885692848E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.4710389E+01 (-0.1186924E+01)
number of electron 1185.0000044 magnetization
augmentation part 62.2945371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4858
1.1513 1.1513 0.4294 0.4294 0.2519 0.1698 0.1517 0.1517
free energy = -0.161422961042E+04 energy without entropy= -0.161413617429E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.1464707E+01 (-0.1405344E+01)
number of electron 1185.0000013 magnetization
augmentation part 61.6362425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4980
1.2994 1.2994 0.4599 0.4599 0.3494 0.1813 0.1813 0.1258 0.1258
free energy = -0.161569431705E+04 energy without entropy= -0.161573427759E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) : 0.2213142E+01 (-0.8271653E+00)
number of electron 1185.0000117 magnetization
augmentation part 62.2366643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5024
1.4022 1.4022 0.5412 0.5412 0.3178 0.2054 0.2054 0.1471 0.1471 0.1141
free energy = -0.161348117542E+04 energy without entropy= -0.161322440060E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.6370811E-02 (-0.1011400E+01)
number of electron 1185.0000021 magnetization
augmentation part 61.3746057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5056
1.6403 1.3246 0.6241 0.6241 0.3038 0.3038 0.1908 0.1694 0.1368 0.1219
0.1219
free energy = -0.161347480461E+04 energy without entropy= -0.161341323787E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 1964
total energy-change (2. order) : 0.4647710E+00 (-0.3707838E+00)
number of electron 1185.0000056 magnetization
augmentation part 62.3095527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4927
1.8662 1.2017 0.6400 0.6400 0.3439 0.3439 0.1942 0.1725 0.1725 0.1204
0.1204 0.0964
free energy = -0.161301003365E+04 energy without entropy= -0.161300091223E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 1948
total energy-change (2. order) : 0.9988184E+00 (-0.3705366E+00)
number of electron 1185.0000019 magnetization
augmentation part 62.0159757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4668
1.8651 1.2181 0.6082 0.6082 0.3740 0.3740 0.2126 0.1815 0.1815 0.1265
0.1265 0.1125 0.0800
free energy = -0.161201121520E+04 energy without entropy= -0.161200187205E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) : 0.4405812E+00 (-0.1233670E+00)
number of electron 1185.0000032 magnetization
augmentation part 61.8316278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4652
1.9310 1.2381 0.6552 0.6552 0.3902 0.3902 0.2385 0.2385 0.1586 0.1586
0.1535 0.1103 0.1103 0.0844
free energy = -0.161157063397E+04 energy without entropy= -0.161138878635E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) :-0.4919528E+00 (-0.2494346E+00)
number of electron 1185.0000049 magnetization
augmentation part 61.7066766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4668
1.9572 1.2341 0.7747 0.7747 0.4379 0.4379 0.2586 0.2586 0.1765 0.1765
0.1369 0.1177 0.1177 0.0884 0.0545
free energy = -0.161206258679E+04 energy without entropy= -0.161193683852E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.4721849E+00 (-0.1483878E+00)
number of electron 1185.0000044 magnetization
augmentation part 61.8485631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4642
2.0100 1.2201 0.8527 0.8527 0.4461 0.4461 0.2637 0.2637 0.2287 0.1732
0.1732 0.1201 0.1201 0.1142 0.0830 0.0596
free energy = -0.161159040188E+04 energy without entropy= -0.161136349604E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.3922115E-01 (-0.1916404E+00)
number of electron 1185.0000052 magnetization
augmentation part 61.9732115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4642
2.1238 1.1033 0.9254 0.9254 0.4997 0.4997 0.3483 0.2566 0.2566 0.1698
0.1698 0.1389 0.1164 0.1164 0.1004 0.0809 0.0594
free energy = -0.161162962303E+04 energy without entropy= -0.161141723218E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
eigenvalue-minimisations : 1916
total energy-change (2. order) : 0.7910054E-01 (-0.9830341E-01)
number of electron 1185.0000044 magnetization
augmentation part 62.0294944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4617
2.1916 1.0244 0.9867 0.9867 0.5849 0.4417 0.4417 0.2579 0.2579 0.1781
0.1781 0.1803 0.1333 0.1194 0.1194 0.0909 0.0775 0.0595
free energy = -0.161155052249E+04 energy without entropy= -0.161129695859E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 20) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.1643997E-01 (-0.5791340E-01)
number of electron 1185.0000045 magnetization
augmentation part 61.8280283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4529
2.1958 1.1087 1.1087 0.9072 0.6064 0.4449 0.4449 0.2953 0.2306 0.2306
0.1775 0.1775 0.1397 0.1183 0.1183 0.0893 0.0760 0.0760 0.0596
free energy = -0.161153408252E+04 energy without entropy= -0.161121714862E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 21) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) : 0.5631832E-01 (-0.3922663E-01)
number of electron 1185.0000050 magnetization
augmentation part 61.8905239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4559
2.2802 1.2197 1.2197 0.8688 0.5498 0.5498 0.3885 0.3885 0.2297 0.2297
0.1752 0.1752 0.1759 0.1322 0.1175 0.1175 0.0948 0.0777 0.0597 0.0670
free energy = -0.161147776421E+04 energy without entropy= -0.161122018350E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 22) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) : 0.2255663E-01 (-0.3199958E-01)
number of electron 1185.0000046 magnetization
augmentation part 61.8901214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4622
2.3549 1.4696 1.2103 0.8231 0.5654 0.5654 0.4103 0.4103 0.2568 0.2568
0.2168 0.1726 0.1726 0.1674 0.1180 0.1180 0.1229 0.0942 0.0783 0.0597
0.0623
free energy = -0.161145520758E+04 energy without entropy= -0.161112201892E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 23) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.9959991E-04 (-0.7052937E-02)
number of electron 1185.0000049 magnetization
augmentation part 61.8663689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4642
2.3990 1.5397 1.2155 0.8187 0.6026 0.6026 0.4214 0.3915 0.3915 0.2405
0.2405 0.2070 0.1732 0.1732 0.1464 0.1181 0.1181 0.1168 0.0952 0.0784
0.0597 0.0630
free energy = -0.161145510798E+04 energy without entropy= -0.161111426773E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 24) ---------------------------------------
eigenvalue-minimisations : 1844
total energy-change (2. order) :-0.1804460E-03 (-0.4337240E-02)
number of electron 1185.0000048 magnetization
augmentation part 61.8715221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4720
2.4432 1.4202 1.4202 0.8465 0.7234 0.7234 0.4258 0.4258 0.3427 0.3094
0.2421 0.2421 0.1735 0.1735 0.1558 0.1414 0.1178 0.1178 0.1153 0.0952
0.0784 0.0597 0.0628
free energy = -0.161145528842E+04 energy without entropy= -0.161112624673E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 25) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) : 0.4877554E-03 (-0.2242475E-02)
number of electron 1185.0000047 magnetization
augmentation part 61.8669951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4737
2.4674 1.4749 1.4749 0.8593 0.8593 0.6880 0.4240 0.4240 0.3910 0.2787
0.2787 0.2343 0.2343 0.1725 0.1725 0.1538 0.1179 0.1179 0.1341 0.1144
0.0952 0.0783 0.0597 0.0629
free energy = -0.161145480067E+04 energy without entropy= -0.161112366693E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 26) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.7518160E-03 (-0.1354594E-02)
number of electron 1185.0000049 magnetization
augmentation part 61.8549464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4820
2.5200 1.8187 1.2153 0.9874 0.9874 0.5396 0.5396 0.3995 0.3995 0.4051
0.3412 0.2366 0.2366 0.1727 0.1727 0.1725 0.1179 0.1179 0.1315 0.1288
0.1132 0.0952 0.0783 0.0597 0.0629
free energy = -0.161145404885E+04 energy without entropy= -0.161111746294E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 27) ---------------------------------------
eigenvalue-minimisations : 1828
total energy-change (2. order) : 0.7386999E-04 (-0.6338557E-03)
number of electron 1185.0000048 magnetization
augmentation part 61.8620978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4815
2.5176 1.8963 1.1472 1.1472 0.8660 0.6559 0.5901 0.4445 0.4445 0.3409
0.3409 0.2381 0.2381 0.2382 0.1727 0.1727 0.1637 0.1179 0.1179 0.1298
0.1298 0.1121 0.0952 0.0783 0.0597 0.0629
free energy = -0.161145397498E+04 energy without entropy= -0.161111924600E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 28) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.2202013E-03 (-0.3720074E-03)
number of electron 1185.0000048 magnetization
augmentation part 61.8623528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4905
2.5019 1.9475 1.3278 1.1764 0.8445 0.8445 0.5531 0.5531 0.3996 0.3996
0.3176 0.3176 0.2375 0.2375 0.1725 0.1725 0.1858 0.1550 0.1179 0.1179
0.1283 0.1283 0.1114 0.0952 0.0783 0.0597 0.0629
free energy = -0.161145375478E+04 energy without entropy= -0.161111945609E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 29) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) : 0.4353852E-04 (-0.1803699E-03)
number of electron 1185.0000047 magnetization
augmentation part 61.8630238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5019
2.5391 2.1330 1.3092 1.3092 0.8596 0.7896 0.7896 0.4909 0.4909 0.3810
0.3810 0.2692 0.2692 0.2389 0.2389 0.1727 0.1727 0.1726 0.1480 0.1179
0.1179 0.1272 0.1272 0.1117 0.0952 0.0783 0.0597 0.0629
free energy = -0.161145371124E+04 energy without entropy= -0.161112135275E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 30) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) : 0.6947943E-04 (-0.9904817E-04)
number of electron 1185.0000048 magnetization
augmentation part 61.8615363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5096
2.5894 2.2625 1.3607 1.3607 0.8766 0.8766 0.7649 0.5195 0.5195 0.3930
0.3930 0.3114 0.3114 0.2374 0.2374 0.2031 0.1726 0.1726 0.1721 0.1472
0.1179 0.1179 0.1272 0.1272 0.1116 0.0952 0.0783 0.0597 0.0629
free energy = -0.161145364176E+04 energy without entropy= -0.161112011973E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 31) ---------------------------------------
eigenvalue-minimisations : 1540
total energy-change (2. order) :-0.3282203E-04 (-0.3968858E-04)
number of electron 1185.0000047 magnetization
augmentation part 61.8605316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5078
2.5914 2.2917 1.3986 1.3986 0.9218 0.9218 0.6259 0.6259 0.4751 0.4751
0.3913 0.3913 0.2685 0.2685 0.2387 0.2387 0.1726 0.1726 0.1663 0.1511
0.1511 0.1179 0.1179 0.1268 0.1268 0.1116 0.0952 0.0783 0.0597 0.0629
free energy = -0.161145367458E+04 energy without entropy= -0.161111944228E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 32) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.5875547E-04 (-0.1812400E-04)
number of electron 1185.0000048 magnetization
augmentation part 61.8629063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5160
2.6629 2.2781 1.4612 1.4612 0.9242 0.9242 0.7321 0.7321 0.4949 0.4949
0.3929 0.3929 0.3125 0.2739 0.2739 0.2387 0.2387 0.1727 0.1727 0.1633
0.1569 0.1179 0.1179 0.1453 0.1267 0.1267 0.1116 0.0952 0.0783 0.0597
0.0629
free energy = -0.161145361583E+04 energy without entropy= -0.161112083398E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 33) ---------------------------------------
eigenvalue-minimisations : 1132
total energy-change (2. order) :-0.9066949E-05 (-0.6477527E-05)
number of electron 1185.0000048 magnetization
augmentation part 61.8629063 magnetization
free energy = -0.161145362489E+04 energy without entropy= -0.161112061251E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.4263 2 -53.8407 3 -54.4040 4 -56.2638 5 -56.1958
6 -52.9967 7 -54.4546 8 -55.3816 9 -53.4838 10 -54.9014
11 -53.5330 12 -52.9933 13 -55.0535 14 -54.2532 15 -59.2056
16 -52.9297 17 -53.7212 18 -55.8384 19 -53.0466 20 -53.9337
21 -52.0962 22 -52.5990 23 -53.3194 24 -52.1698 25 -51.4205
26 -51.9477 27 -54.0884 28 -52.7987 29 -51.3797 30 -53.4659
31 -51.4457 32 -53.8823 33 -52.3513 34 -51.7425 35 -52.4054
36 -53.5280 37 -54.1909 38 -51.8868 39 -52.9989 40 -52.7466
41 -52.1329 42 -51.5971 43 -52.2619 44 -54.1510 45 -52.5489
46 -51.3751 47 -52.1328 48 -52.1154 49 -53.2899 50 -53.1314
51 -60.7250 52 -53.3827 53 -88.8471 54 -88.2544 55 -87.9266
56 -88.2396 57 -88.2283 58 -87.6050 59 -89.1744 60 -86.5817
61 -89.5776 62 -89.3909 63 -87.5627 64 -88.9439 65 -89.7110
66 -87.9332 67 -87.1795 68 -86.7584 69 -88.0753 70 -89.2806
71 -87.5690 72 -87.5735 73 -88.1050 74 -89.1691 75 -88.4340
76 -87.0473 77 -87.8039 78 -89.7469 79 -88.4547 80 -88.0732
81 -88.9381 82 -89.5633 83 -90.0025 84 -90.8823 85 -88.8937
86 -89.0771 87 -87.1133 88 -87.9871 89 -85.9492 90 -87.6995
91 -89.0878 92 -87.1279 93 -86.1523 94 -86.7397 95 -88.8423
96 -88.7702 97 -89.1250 98 -88.7542 99 -87.8348 100 -87.6223
101 -89.0848 102 -88.3728 103 -88.4399 104 -90.4339 105 -86.4754
106 -85.7220 107 -87.8636 108 -87.5901 109 -72.7716 110 -73.1191
111 -75.3447 112 -73.1926 113 -74.5187 114 -74.7670 115 -81.9611
116 -73.1953 117 -73.3478 118 -75.3190 119 -73.5089 120 -71.7136
121 -73.0058 122 -73.2645 123 -73.4679 124 -75.0134 125 -75.0874
126 -71.7332 127 -75.3940 128 -75.4572 129 -74.0423 130 -73.6465
131 -72.6621 132 -74.6347 133 -73.1131 134 -73.8485 135 -73.5567
136 -76.2710 137 -74.7888 138 -74.3092 139 -73.9210 140 -75.8899
141 -74.6260 142 -73.6297 143 -72.3468 144 -73.0984 145 -72.9258
146 -74.1711 147 -73.0567 148 -74.5879 149 -72.2938 150 -73.3996
151 -73.2213 152 -76.3735 153 -75.1136 154 -73.5725 155 -75.1104
156 -75.5686 157 -73.9983 158 -73.6243 159 -76.5864 160 -74.0842
161 -74.0884 162 -72.9922 163 -75.5268 164 -74.3374 165 -76.1976
166 -72.9219 167 -74.7498 168 -73.6557 169 -74.7909 170 -72.6536
171 -74.6694 172 -73.1737 173 -73.0464 174 -73.3394 175 -74.9893
176 -75.3410 177 -74.1654 178 -70.9384 179 -76.6284 180 -73.6355
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.536 0.003 0.004 -0.004 -0.013 -0.012 0.016
13.536 17.999 0.004 0.005 -0.005 -0.017 -0.016 0.021
0.003 0.004 -4.309 0.024 0.017 8.418 -0.039 -0.027
0.004 0.005 0.024 -4.301 -0.016 -0.039 8.404 0.028
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0.016 0.021 -0.027 0.028 8.399 0.041 -0.047 -18.548
total augmentation occupancy for first ion, spin component: 1
12.907 -6.739 0.727 0.286 -0.627 0.114 0.057 -0.099
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0.727 -0.452 1.902 -0.448 -0.467 0.199 -0.089 -0.071
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0.057 -0.033 -0.089 0.193 0.054 -0.016 0.025 0.010
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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 1456.59551 1456.59551 1456.59551
Ewald -9566.54619-11623.91979 -8515.68635 -111.41314 -666.30620 1104.38205
Hartree 11016.07996 9954.19874 10701.80700 123.78280 -15.46679 303.52822
E(xc) -5105.78963 -5104.18777 -5108.70985 -1.57345 -1.53143 1.90001
Local -17435.81385-14342.58215-17774.73324 -20.05163 506.64244 -1285.41582
n-local -865.26097 -957.53201 -744.38984 17.54964 -8.07195 11.95683
augment 376.39773 379.81672 355.45780 -2.60177 5.68377 -2.75639
Kinetic 20399.26366 20514.38997 20248.50828 10.52804 94.60693 -91.04003
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 274.9262086 276.7792199 618.8493065 16.2204931 -84.4432278 42.5548625
in kB 126.0276941 126.8771247 283.6839436 7.4355637 -38.7092425 19.5073842
external PRESSURE = 178.8629208 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3495.11
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.198E+01 0.211E+02 0.857E+01 0.513E+00 -.231E+02 -.104E+02 0.324E+01 0.259E+01 0.230E+01 0.228E-03 0.231E-02 -.357E-03
-----------------------------------------------------------------------------------------------
-.900E+02 0.117E+03 0.722E+02 0.117E-11 -.119E-11 0.164E-11 0.903E+02 -.117E+03 -.722E+02 -.220E+00 -.580E-01 -.192E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.40348 0.33000 2.70433 4.442197 -3.964703 -0.417594
3.59471 3.67585 8.67704 -3.493718 -0.635005 -0.253754
11.06860 3.68148 9.08254 -1.907268 0.497150 -6.136975
5.11555 3.98089 8.63529 -11.962234 -6.614080 2.678066
11.38277 7.17398 7.24150 -0.592292 2.018868 2.602196
3.75510 5.89744 13.06262 -0.970203 2.106086 -3.258829
1.07190 10.14570 12.04366 -2.311019 -3.513859 3.686038
3.10783 0.61927 6.29304 8.090819 -6.603474 -2.089696
10.44593 14.94227 5.29609 -0.171901 0.307558 -0.100441
2.88101 11.25563 1.20986 4.076844 7.524502 -3.505531
10.58279 3.79910 7.52436 10.141924 1.030956 25.622238
9.32402 10.02215 1.91168 6.025736 -2.523180 2.181160
9.90148 5.62984 1.69393 -7.633447 5.769370 -0.774581
7.26054 6.92593 12.04645 -2.579931 2.331311 -3.541156
5.42135 14.16716 3.48521 -33.207663 43.899275 -150.697426
4.86969 14.65655 0.56229 -2.735572 5.625842 20.619597
12.49963 5.19391 9.54839 0.948391 0.851831 -1.342290
12.38881 2.71709 5.44645 4.630216 0.605592 -0.389254
1.34615 11.20009 11.31742 2.050641 4.560810 -1.421432
9.35898 13.77081 12.56458 4.983630 -3.593260 4.071221
9.29444 0.33977 10.67142 -0.021231 -0.419891 0.102429
5.70985 10.68437 5.68805 -0.669282 0.836195 -0.319977
6.73679 5.74263 11.75248 -2.041988 -5.182026 -1.163618
7.92856 7.04694 13.14152 4.318244 2.481173 5.398551
11.41804 10.98632 8.29155 0.017460 0.020777 0.226457
13.11637 0.06377 12.19864 0.589664 0.392038 -0.509766
1.07218 0.05810 13.63568 -1.534485 11.615929 -6.755054
4.71754 12.75298 9.71611 0.508404 0.162946 -0.084611
9.63349 6.68190 4.13790 0.351390 -2.445410 0.937435
3.63114 2.95212 5.10306 -1.985761 3.524201 2.294207
11.18347 12.02544 1.01783 0.529045 -0.828024 -0.012982
4.56312 8.97514 0.42229 -2.857653 -9.129341 3.606812
14.21237 15.31318 1.50635 -0.193067 0.244703 -0.211123
5.58507 1.70837 1.30065 1.385969 1.398033 1.194656
15.77255 4.22529 5.91294 0.832006 -0.777491 -1.481049
15.11967 3.11220 2.95832 -13.885827 -1.815981 -12.991579
1.37012 5.59338 9.16741 1.979351 7.843474 0.352586
4.22594 7.17603 8.04162 -0.328584 -0.014912 1.541968
2.14866 8.23789 10.43190 0.513950 0.473219 1.889041
4.31452 0.70878 9.31028 0.640137 0.527994 0.388718
3.61408 1.24103 2.97642 0.934147 -1.663248 0.710480
14.12862 1.69143 7.95959 -1.318151 -0.802472 0.413828
2.39286 3.14321 12.26261 -0.269767 0.647643 -0.239446
11.51245 8.72411 6.23466 -2.329950 -0.365014 -8.377160
15.08988 13.46273 8.57167 -0.481888 1.308524 0.407063
0.10560 13.77688 12.57871 0.300312 0.065301 1.024969
12.89351 12.07375 11.37547 -1.919643 -0.803653 0.249635
6.91805 10.91684 11.28130 -0.691941 0.961182 0.638128
6.62410 12.97442 0.47820 2.775907 2.886786 4.621076
0.34152 0.08398 6.54976 4.003646 4.658023 8.763006
6.79065 1.12326 11.45420 -14.778896 -49.390496 199.827388
6.54638 7.40132 4.73840 0.226150 -1.972107 -4.707178
1.72554 3.09668 8.32493 14.629078 7.917601 5.146262
15.17466 15.48776 3.11125 -1.485380 -18.429633 -10.631599
10.13137 14.66265 7.08945 4.690992 3.418299 -2.949926
15.16317 2.16193 9.30345 1.570872 -2.323327 -1.145781
1.85392 14.69911 8.23627 -3.192174 8.448048 -10.476073
0.75382 4.18760 12.55155 6.496098 -6.997586 1.007069
15.58371 5.20633 1.25264 0.504318 0.313443 0.255197
1.99947 9.90644 1.82588 7.032959 11.914815 12.061604
15.48020 5.34976 4.32103 -1.846206 2.876231 -0.830141
4.28987 8.03930 3.45604 -2.414202 7.885950 4.750471
14.75787 6.07629 6.85681 -4.843907 -3.023014 1.561191
2.95053 7.34196 11.86785 1.221150 0.362928 3.226211
15.46424 9.70755 12.99658 4.527809 -0.798441 -4.750551
1.14461 12.50868 4.65911 -0.576835 -1.180305 -1.213218
15.93462 9.70305 4.05774 0.739966 3.533478 1.011169
1.84380 9.88473 6.44164 -5.562721 3.194101 3.012754
1.12760 0.53301 10.64185 2.128937 0.771879 -0.768557
3.13766 15.81662 1.74765 2.656130 -1.083488 -2.212219
6.68950 2.86991 0.36810 -2.245287 -0.720338 -1.900181
7.61914 3.29871 2.71588 22.216573 -15.537429 -0.259929
7.56478 0.91637 5.16189 1.183575 -3.420095 1.112144
3.50693 14.17941 10.04808 2.137565 -0.847862 2.095171
4.25974 0.97473 11.20110 4.362875 -0.375144 -1.555598
4.25387 4.90616 0.93784 39.438840 12.829626 -54.376256
5.68323 2.70982 6.23061 0.488582 0.711379 -2.543959
11.29436 9.05288 1.88463 -3.796027 5.196223 -2.318490
12.05339 10.03333 9.86015 -9.909404 0.249705 -3.329710
4.57449 5.37465 10.55772 -2.123129 -10.786662 2.586283
3.83081 11.83192 12.08443 1.032489 20.301722 12.064638
7.89908 10.83779 1.67730 1.162309 0.340050 -0.998884
5.85976 10.77577 3.75940 0.580761 -0.351848 3.413057
5.61247 13.90694 4.34332 30.171128 -41.094422 132.980649
4.59133 7.36331 6.35518 2.627073 -2.875375 0.445461
6.36810 9.62129 12.64972 -0.376079 1.353574 -0.937271
6.24260 8.88328 10.15030 -0.776778 -1.247373 3.124020
4.78532 14.44249 12.76768 -2.415123 -7.202662 -8.787233
9.59706 1.03038 1.84826 -8.233215 -2.354459 7.317666
12.38552 1.75701 12.94287 -18.273715 -2.911731 -14.127302
9.30235 0.13272 12.51324 1.024661 0.157858 4.363357
10.81167 15.26348 3.47331 -4.252569 0.340485 6.915933
10.09316 3.67773 6.14488 -6.834696 -0.517078 -8.716183
12.30315 14.63936 8.97018 -2.627633 4.413872 -3.624634
13.82154 11.83018 9.80949 -1.174673 0.385783 1.070565
11.92325 4.07465 10.85253 -0.532667 0.218437 -5.904063
11.58819 6.56135 12.35122 -1.365139 -0.211451 -4.450123
14.09644 9.46424 1.90763 -0.992582 1.283055 -2.595307
8.80865 4.82006 4.76314 2.141856 3.863503 -0.820851
13.31862 6.65835 2.40555 5.298743 0.397645 0.192130
12.73395 4.77773 7.64473 -1.110859 1.318047 -0.487381
0.97837 8.49297 8.63778 7.215101 -6.766745 -4.644100
9.86021 6.38599 9.16059 -5.774106 -9.155520 4.178808
14.58495 6.91839 12.72044 -1.303521 -0.131602 0.960211
10.05050 8.61396 10.65012 12.191294 -3.998068 -11.781857
15.57229 13.03796 0.75416 -0.358984 1.608659 -8.079576
11.12125 11.50866 2.84533 -8.778441 1.469516 -9.611812
14.62996 13.95991 6.68657 5.932371 -3.994019 4.084901
0.51395 5.22734 11.64195 -1.497159 7.550886 -6.579546
1.42692 9.12599 0.96298 -11.838471 -14.083222 -14.899227
15.98700 3.90250 0.17288 -2.292215 0.259237 5.739312
14.04891 6.56282 3.90685 2.183719 -1.395288 -0.203351
4.52300 1.98850 5.08999 0.898222 -3.922808 0.258434
5.66181 3.29903 9.30694 9.663282 -10.407054 11.273246
6.85282 1.29436 10.72015 17.051367 47.197569 -201.046071
9.14367 5.34564 10.15992 0.576117 0.337245 -0.239197
11.14872 1.28284 11.74922 1.817858 1.813489 3.415445
4.91312 10.09730 0.08803 3.816406 7.819328 -2.943860
2.43585 10.00306 3.23784 3.635508 -0.908592 4.428360
0.57080 8.49219 3.40209 1.395331 -2.336160 -1.540345
5.75936 3.65526 4.78605 -0.028149 3.033251 2.564308
0.33383 9.77931 5.63576 -0.059348 -0.468382 0.812636
4.78417 6.91310 2.72010 1.030061 -5.101133 -5.294081
4.19081 15.75075 6.00248 -8.290812 5.481573 2.662481
5.31586 4.74709 7.91255 5.491943 15.709175 -14.697687
2.98228 10.28471 5.56906 3.135706 1.221351 -1.448950
3.90666 7.89306 5.09032 -1.649561 1.600567 -3.870952
0.99115 4.39560 9.06977 -1.661483 -3.319922 0.347367
4.60844 6.78213 10.48256 -0.994555 9.897956 0.348260
2.35484 8.84198 12.75590 0.045357 -1.579817 -2.456063
5.79842 13.78407 5.66397 2.962469 -2.850569 16.933023
5.05219 15.06768 11.48700 2.220700 3.804124 -8.362476
0.47914 11.39921 3.54157 -0.706538 -0.675734 2.825948
15.09624 0.63639 3.73096 -1.565413 16.757643 11.030012
7.42959 15.54331 1.44064 0.709612 -0.417894 -2.374987
2.09242 13.78388 9.27890 1.636438 -8.947149 9.720371
6.32487 7.40536 6.04819 -2.463390 0.127396 3.481664
1.51933 0.26527 8.75405 1.710174 -1.441797 1.091541
3.83574 10.63869 11.62179 0.563409 -22.564095 -9.442160
3.39502 13.29108 12.23505 -0.512302 5.354791 -3.406470
-0.05830 3.20401 3.68614 13.553393 0.429887 12.074924
15.69869 0.24458 10.18786 -2.920789 0.983248 -0.204304
7.92408 3.77028 0.40763 2.682326 2.445169 0.214504
13.46919 1.99746 0.02055 16.105165 4.174696 12.221308
8.77063 6.02102 7.87675 -0.348008 -0.770370 1.736384
10.17879 6.36465 11.79673 -0.182870 -1.386455 1.980503
3.59746 4.71006 1.81681 -40.399220 -12.856509 54.149571
7.23944 2.34206 4.73746 0.147166 0.294632 -1.332646
2.88728 5.40400 5.88823 0.872170 0.615876 1.089259
12.11350 11.31815 3.79917 7.423461 -1.557993 8.343227
8.44561 4.07238 6.21285 -0.808763 -0.132012 -1.022841
10.22564 7.32154 8.11091 7.118344 7.694680 -8.340524
11.18245 15.33897 8.21533 -4.181735 1.808331 -2.907372
9.00602 3.61008 3.68994 -1.655214 0.933976 -2.132967
12.64052 6.64317 13.39114 4.379608 1.858832 3.238887
4.98662 9.68922 3.06009 -0.267403 -2.138204 -0.277375
8.57534 11.26419 13.11014 -0.197288 -0.510257 1.783463
5.48165 4.21069 0.16375 0.700254 -1.914788 0.022483
7.18497 11.44280 3.05466 -1.220821 -0.565768 -0.229406
8.77045 6.64260 1.64611 8.436888 -6.614606 1.041754
13.47613 9.77671 9.84651 7.292607 -0.355308 -0.096780
7.57735 8.86720 9.81138 11.093167 -1.389116 -4.575705
12.21693 7.96489 2.36765 -0.473442 2.611883 2.491182
11.55677 7.75608 10.27804 -1.387091 1.277477 1.762362
8.18405 0.59819 8.56502 0.293752 1.472199 3.381313
9.84817 9.65257 9.63045 1.330375 4.797539 -4.083039
3.74773 12.65719 0.56647 -3.401170 -7.258103 4.060587
8.12009 1.85754 1.74527 -2.224936 1.602071 2.849369
12.52308 10.12964 1.16110 1.474513 -4.884908 2.354248
6.61518 4.11981 2.76372 -18.089441 14.742859 -0.369190
7.87860 15.39419 13.39548 -0.786912 1.745084 0.335071
4.86300 9.05240 10.26617 -9.977763 2.032940 -0.265204
12.35607 13.23509 9.11172 -0.913245 -12.892450 -0.004072
3.26473 0.49629 12.18233 -3.684637 -1.193329 3.034913
1.33887 15.14573 0.65142 3.139905 -9.771273 7.200480
5.80830 12.96722 13.11458 -2.462241 -0.896622 -5.481972
9.65704 15.49926 2.55410 -3.894989 -0.059802 -2.123116
10.45284 1.92610 2.55221 6.753800 5.076949 5.680054
0.80773 1.14398 2.23419 -4.930859 7.504047 -3.835873
9.91736 0.85619 0.49959 2.832940 -3.105699 -17.223840
13.31747 14.49520 6.55643 -7.662017 3.220602 -0.815946
10.57551 4.95179 5.47507 0.608231 2.668436 -2.979992
14.23787 2.69256 5.20445 -6.889718 -1.364417 0.535864
10.50761 2.35978 5.58550 2.292470 -6.791232 -2.433736
12.19590 15.15684 3.16939 8.283725 -1.091089 -1.433719
14.12022 2.33775 10.37648 -1.400887 2.409395 3.424174
1.77535 15.70163 3.64859 0.601267 -4.576726 6.155077
12.15962 3.78951 12.30771 -0.138785 -1.548841 3.316315
12.02952 8.68937 7.36346 3.339195 -2.378433 7.358991
13.98284 5.79717 11.63087 0.339826 1.468357 -1.803809
0.26121 5.33575 2.75998 0.583498 1.000217 0.418456
14.35791 7.93826 1.58602 -0.752823 -2.545312 -0.248523
14.56287 8.57507 12.31492 0.089018 -2.738758 0.111850
14.04603 5.29620 1.66572 -0.850523 -0.031802 -1.432206
15.57161 6.92262 5.93505 3.316150 2.219725 -3.099077
11.90525 6.09434 2.36010 -4.805327 -5.175348 -0.176147
14.42127 9.81676 3.39599 -0.791370 1.101900 1.507444
14.03493 6.37328 10.16013 -0.856703 -1.900126 0.820777
9.07085 13.72213 7.43726 -4.326205 -3.706920 1.784029
2.13231 8.69892 7.59408 0.245964 -1.213976 -1.570562
13.47366 5.29031 5.65058 -0.705399 0.804453 4.122320
15.78153 6.47113 0.15266 -0.934127 0.299206 -0.831289
9.27873 8.65540 11.71290 -11.411647 0.417583 18.315299
0.12525 9.34750 9.28610 -9.311330 7.202874 5.433641
8.53075 14.18151 11.79122 -5.127677 1.973699 -5.125539
15.16048 10.16183 0.73594 -2.181368 1.334023 4.864939
0.44772 13.14998 1.86388 5.505518 1.313730 7.246670
7.91205 0.43917 7.39496 -0.434763 -1.252345 -4.796897
9.82770 11.79183 6.38244 0.126685 0.404866 -0.210409
0.53351 2.53511 7.92321 -12.212488 -7.303529 -3.351556
7.16621 10.58442 0.20987 0.865591 -0.947894 -0.653729
1.23643 11.08134 7.60091 1.259766 -0.819519 -1.570576
15.83436 13.63247 5.75718 0.861411 -1.817580 -2.543406
14.21151 12.52639 0.58481 -5.466313 -2.051972 -0.604846
15.16462 11.41876 10.51944 1.423287 0.723057 -0.145331
13.40446 15.11621 9.73231 6.414687 5.632645 4.681985
1.94095 12.08475 11.86739 -1.357701 -1.155345 -0.652285
1.69634 11.18752 10.24679 -0.034515 -0.324431 0.340550
0.28305 11.88064 11.13627 -0.025773 -1.573365 -0.475380
10.21126 14.63426 12.91433 0.317678 0.739338 -0.068729
9.03566 13.44800 13.58681 0.539023 0.464502 0.005085
10.05590 12.97141 12.18923 0.184595 0.051879 -0.092044
8.55107 15.70878 10.19977 -0.084614 -0.100414 0.122360
9.18598 1.38235 10.35680 0.242270 0.033631 0.094655
10.29771 -0.00386 10.39674 -0.245916 0.047874 -0.116563
5.54506 9.63640 6.06598 0.358553 0.682443 -0.862130
6.55038 11.14248 6.21336 0.294166 0.206987 -0.164694
4.73238 11.21670 5.94193 0.961702 -0.504314 -0.330377
5.65892 5.68194 12.34652 1.085618 0.334435 -0.296549
6.51135 5.31639 10.68135 0.722825 0.676559 0.844588
7.25417 4.83878 12.27392 -0.051554 0.997333 -0.414952
8.10901 8.04912 13.60902 -0.116436 -0.635414 -0.360632
7.57665 6.35381 0.27498 -0.111832 -0.754581 0.243419
9.06193 6.70746 13.02519 -1.644168 -0.036447 -0.491730
12.22817 11.19004 7.58772 0.027365 0.241508 -0.184589
10.71900 10.20660 7.97682 0.331573 0.240646 -0.214939
10.81500 11.84321 8.54506 0.005628 0.339553 0.107341
13.76418 0.58395 11.49124 0.057327 -0.134845 -0.167168
13.57322 15.68421 13.06105 0.531520 -0.764706 0.990859
12.33731 15.54438 11.76612 -0.869179 -1.334150 -0.687250
1.50498 0.03180 12.51302 -0.487566 0.141580 0.012425
0.04594 0.53909 13.49559 0.038215 -0.631115 0.429163
1.72323 0.94293 0.35479 -0.139919 0.616766 -1.048768
5.39289 12.88865 8.82679 -0.482206 0.138319 0.412578
5.41868 12.70111 10.60902 -0.473922 0.055242 -0.970923
4.15232 11.80949 9.57769 0.244202 0.166710 -0.145943
9.10474 7.31691 3.48582 -0.775598 0.842817 -0.529442
9.95886 7.10639 5.08351 -0.324973 0.039460 0.102513
10.57830 6.20552 3.64997 -1.439656 0.733056 0.579692
3.85904 3.44740 6.17299 -1.361163 0.640524 -0.823020
3.67585 3.79724 4.38123 -0.057187 -0.360902 -0.227639
2.56388 2.60509 5.24305 0.029644 0.072148 -0.004628
11.27932 13.04426 0.85454 -0.193379 2.369950 -0.431656
12.17547 11.50093 0.70721 -1.425967 2.035579 0.440136
10.39971 11.48138 0.44940 0.012414 0.738331 0.378500
3.69878 8.85418 1.20130 0.973926 0.324156 -0.866714
4.15852 8.36052 13.21530 0.058826 -0.394790 0.139588
5.39368 8.36184 0.85256 -0.150967 -0.477969 0.128125
13.64225 0.25011 1.54922 0.172864 -0.083734 0.096291
14.85868 15.33475 0.61464 0.133696 -0.047371 0.387881
13.51968 14.46451 1.47530 0.289997 0.004519 0.180510
6.05978 0.79979 1.69821 -0.144585 0.004315 -0.605049
4.58576 1.60221 0.95630 -0.654390 0.066301 -0.847973
5.56599 2.47550 2.19588 -0.326693 -1.211388 -1.326526
0.46184 4.70789 6.54850 1.460644 0.601173 0.621914
14.78059 3.98671 6.34331 0.386264 0.010954 -0.198885
0.09946 3.20012 5.56319 0.376379 1.021758 0.765375
14.40008 4.08160 2.78132 -0.342549 -1.115404 0.538740
15.44189 2.91812 1.87910 -0.466132 -0.181949 -0.117191
14.23484 2.34774 3.06582 0.424268 0.180175 0.383717
1.73935 6.03424 8.15966 -0.269419 -0.620209 0.669015
0.54837 6.40744 9.53930 0.721251 -1.708234 -0.495904
2.23603 5.86334 9.90364 -0.952322 -0.843531 -0.711959
1.50870 15.69135 5.12007 0.186323 0.800967 -1.259412
0.90329 1.35116 5.60631 -0.440534 -0.549981 0.557233
15.93602 15.87841 5.75837 -4.638022 -1.315802 -8.761645
4.79550 6.30525 8.42601 0.068674 1.210206 -0.988666
4.34719 8.00713 8.75047 0.228824 0.190511 -0.576903
3.19290 6.83913 8.10761 0.131814 -0.055860 -0.340264
2.46102 9.21530 10.87200 -0.137654 -0.481657 -1.301294
2.74418 7.99329 9.62835 1.195926 -1.001074 -2.281628
1.13597 8.05099 10.66772 -1.189156 -0.521551 0.120101
5.16038 0.02693 9.09549 -0.043340 0.265387 0.007089
3.33871 0.26016 9.02515 0.614177 0.700683 0.141393
4.45396 1.63969 8.73222 -0.015319 -0.269496 -0.013083
4.47365 0.78358 3.60181 -1.037195 0.393762 -1.163017
3.93564 2.15315 2.54989 -0.001953 0.827310 -0.305990
2.86058 1.45972 3.71787 -0.326787 -0.022655 -0.140837
13.29347 2.39063 7.98158 -0.497477 0.068852 -0.270908
14.61745 1.66460 7.04081 -0.201447 0.296789 -2.011065
13.79270 0.71446 8.33693 -0.390318 -0.098389 -0.210467
2.41859 2.14202 12.70605 -0.286707 0.244843 0.056688
2.63182 3.02939 11.14198 -0.626262 0.300145 1.092408
3.30510 3.69167 12.66102 -1.073675 -0.181241 -0.188212
11.28721 9.70831 5.69586 -0.239350 -0.259438 0.774161
12.11575 8.10317 5.51236 -0.303021 0.482530 -0.610003
10.46462 8.20798 6.27215 -0.266169 0.264495 -0.657891
15.58569 14.33167 9.19998 -0.647611 -1.311052 -1.062073
14.08632 13.59371 9.25669 1.693551 0.331042 -1.030858
15.62801 12.54017 8.72935 1.027845 -0.363500 -0.611767
15.57088 13.39306 11.71893 -0.233621 -0.244653 0.074232
15.91674 14.87428 12.59268 -0.366711 -0.930174 -0.223305
1.20714 13.68708 12.44902 -0.617291 0.067004 0.001402
11.96115 11.39945 11.47827 0.437222 0.734778 0.212350
12.56606 13.09973 11.46268 -0.212759 0.354004 0.369063
13.61772 11.76831 12.11246 -0.144584 0.032630 0.863407
6.35143 11.01970 10.33618 0.067001 -0.104137 0.215822
6.72587 11.86359 11.90298 0.247918 -0.925410 -0.992355
7.98472 10.82273 11.09032 -0.044396 -0.172667 -0.071090
6.86005 14.13317 0.65478 0.045063 -1.206458 1.008131
6.23446 12.65721 1.45609 -0.553094 0.078249 -0.196384
7.68559 12.63389 0.37429 -0.285756 0.036139 -0.615386
15.62254 0.79354 7.31693 2.347408 -2.510149 -2.377564
0.34086 14.90889 6.77352 1.409000 1.100626 0.758300
1.63551 0.39179 6.89389 -1.861823 -0.218687 -1.100982
7.59033 1.92480 12.46608 -0.393293 1.160488 1.718234
5.63192 1.43444 12.27414 -2.849149 0.633824 -0.882570
6.95329 0.13510 12.30219 -0.029971 0.788223 -0.583339
6.89752 8.33564 4.20442 -0.021873 -0.349928 0.816517
7.20927 6.56046 4.29630 -0.218211 1.064475 1.131188
5.62813 6.95224 4.19507 1.768661 0.606463 0.516700
-----------------------------------------------------------------------------------
total drift: -0.002070 -0.023552 -0.124636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1611.4536248948 eV
energy without entropy= -1611.1206125129 energy(sigma->0) = -1611.34262077
d Force =-0.1168708E+03[-0.441E+03, 0.207E+03] d Energy =-0.7997173E+02-0.369E+02
d Force =-0.9590788E+03[-0.249E+04, 0.568E+03] d Ewald =-0.1042000E+04 0.829E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 79.971734 1 .order 116.870757 -206.776498 440.518013
(g-gl).g = 0.218E+03 g.g = 0.244E+03 gl.gl = 0.371E+03
g(Force) = 0.244E+03 g(Stress)= 0.000E+00 ortho = 0.268E+02
gamma = 0.58674
trial = 0.79492
opt step = 0.31928 (harmonic = 0.25394) maximal distance =0.41960972
next E = -1735.341672 (d E = -43.91631)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) :-0.5836846E+02 (-0.1374905E+04)
number of electron 1184.9999608 magnetization
augmentation part 58.5954767 magnetization
free energy = -0.166982207128E+04 energy without entropy= -0.166984184732E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) :-0.1877813E+03 (-0.1230045E+03)
number of electron 1184.9999766 magnetization
augmentation part 63.1340886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4572
0.4572
free energy = -0.185760334001E+04 energy without entropy= -0.185749130118E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 2068
total energy-change (2. order) : 0.9767455E+02 (-0.1612461E+02)
number of electron 1184.9999636 magnetization
augmentation part 64.0398413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4064
0.4064 0.4064
free energy = -0.175992879266E+04 energy without entropy= -0.175991505466E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 2012
total energy-change (2. order) : 0.2209774E+02 (-0.8932727E+01)
number of electron 1184.9999736 magnetization
augmentation part 61.6025810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3656
0.4375 0.4375 0.2217
free energy = -0.173783105339E+04 energy without entropy= -0.173780593060E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 1732
total energy-change (2. order) : 0.1999479E+01 (-0.3127517E+01)
number of electron 1184.9999645 magnetization
augmentation part 60.7446147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3905
0.5825 0.5825 0.2667 0.1305
free energy = -0.173583157432E+04 energy without entropy= -0.173573035041E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 1988
total energy-change (2. order) : 0.5556971E+01 (-0.2866039E+01)
number of electron 1184.9999644 magnetization
augmentation part 61.1667905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3674
0.5988 0.5988 0.3270 0.1562 0.1562
free energy = -0.173027460327E+04 energy without entropy= -0.173025017668E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.2958419E+01 (-0.2292992E+01)
number of electron 1184.9999708 magnetization
augmentation part 60.0483139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3818
0.7217 0.7217 0.3449 0.1823 0.1600 0.1600
free energy = -0.172731618422E+04 energy without entropy= -0.172701746104E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.1880537E+00 (-0.1439311E+01)
number of electron 1184.9999653 magnetization
augmentation part 60.8395935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4299
0.9137 0.9137 0.4763 0.3088 0.1371 0.1299 0.1299
free energy = -0.172750423789E+04 energy without entropy= -0.172754687080E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 2020
total energy-change (2. order) : 0.3467889E+01 (-0.6740354E+00)
number of electron 1184.9999649 magnetization
augmentation part 60.2592687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4585
1.0738 1.0738 0.5113 0.3946 0.1886 0.1886 0.1187 0.1187
free energy = -0.172403634843E+04 energy without entropy= -0.172388291579E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 2060
total energy-change (2. order) :-0.2307210E+01 (-0.1106757E+01)
number of electron 1184.9999771 magnetization
augmentation part 59.8070909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4844
1.2502 1.2502 0.6284 0.4539 0.2651 0.1333 0.1333 0.1323 0.1132
free energy = -0.172634355833E+04 energy without entropy= -0.172637903362E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 2092
total energy-change (2. order) : 0.2276141E+01 (-0.1009684E+01)
number of electron 1184.9999644 magnetization
augmentation part 59.6901169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4841
1.4916 1.1760 0.6233 0.5905 0.2908 0.1685 0.1685 0.1168 0.1168 0.0984
free energy = -0.172406741744E+04 energy without entropy= -0.172391913008E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 2060
total energy-change (2. order) : 0.1098537E+01 (-0.6005684E+00)
number of electron 1184.9999643 magnetization
augmentation part 59.9486267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4965
1.9167 1.0418 0.6428 0.6428 0.3601 0.2117 0.1656 0.1362 0.1212 0.1212
0.1018
free energy = -0.172296888030E+04 energy without entropy= -0.172291057346E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 2012
total energy-change (2. order) : 0.5553161E+00 (-0.2995754E+00)
number of electron 1184.9999638 magnetization
augmentation part 59.8036029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4875
2.0640 0.9921 0.6969 0.6969 0.3087 0.3087 0.1614 0.1614 0.1338 0.1186
0.1186 0.0892
free energy = -0.172241356417E+04 energy without entropy= -0.172216210316E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 1916
total energy-change (2. order) : 0.3839976E+00 (-0.3488495E+00)
number of electron 1184.9999629 magnetization
augmentation part 60.0064293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4703
2.0989 0.8647 0.7348 0.7348 0.4180 0.3356 0.1718 0.1628 0.1628 0.1228
0.1115 0.1115 0.0843
free energy = -0.172202956655E+04 energy without entropy= -0.172191255737E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 1948
total energy-change (2. order) : 0.1428977E+00 (-0.2268474E+00)
number of electron 1184.9999679 magnetization
augmentation part 60.1290498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4605
2.1614 0.8715 0.7420 0.7420 0.4852 0.3649 0.2351 0.1531 0.1531 0.1249
0.1249 0.0989 0.0989 0.0916
free energy = -0.172188666886E+04 energy without entropy= -0.172175915489E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 16) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.1826953E+00 (-0.1192456E+00)
number of electron 1184.9999646 magnetization
augmentation part 59.8016733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4654
2.2081 0.8993 0.8377 0.8377 0.4501 0.4501 0.2995 0.1691 0.1691 0.1348
0.1348 0.1088 0.1088 0.0948 0.0791
free energy = -0.172170397353E+04 energy without entropy= -0.172152443743E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 17) ---------------------------------------
eigenvalue-minimisations : 1916
total energy-change (2. order) : 0.2340424E-01 (-0.4350474E-01)
number of electron 1184.9999672 magnetization
augmentation part 59.7954151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4602
2.2271 0.8980 0.8980 0.8267 0.6401 0.4127 0.3144 0.2011 0.1559 0.1559
0.1346 0.1174 0.1066 0.1066 0.0908 0.0778
free energy = -0.172168056929E+04 energy without entropy= -0.172145028468E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 18) ---------------------------------------
eigenvalue-minimisations : 1916
total energy-change (2. order) : 0.3219325E-01 (-0.6367098E-01)
number of electron 1184.9999679 magnetization
augmentation part 59.8042999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4497
2.2284 0.9630 0.8794 0.8794 0.6100 0.4640 0.2870 0.2870 0.1660 0.1660
0.1285 0.1285 0.1032 0.1032 0.0999 0.0839 0.0668
free energy = -0.172164837603E+04 energy without entropy= -0.172133076302E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 19) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) : 0.9271115E-01 (-0.4856310E-01)
number of electron 1184.9999661 magnetization
augmentation part 59.8523535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4699
2.2758 1.1068 0.9667 0.9667 0.6006 0.6006 0.3461 0.3461 0.2195 0.1613
0.1613 0.1288 0.1288 0.1045 0.1045 0.0963 0.0804 0.0627
free energy = -0.172155566489E+04 energy without entropy= -0.172127403441E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 20) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.4161690E-01 (-0.2225834E-01)
number of electron 1184.9999654 magnetization
augmentation part 59.8481820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4665
2.2960 1.2714 0.9409 0.9409 0.6432 0.6432 0.3955 0.3131 0.2428 0.1587
0.1587 0.1588 0.1262 0.1262 0.1025 0.1025 0.1002 0.0812 0.0623
free energy = -0.172159728179E+04 energy without entropy= -0.172129438344E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 21) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) : 0.2383994E-01 (-0.1826410E-01)
number of electron 1184.9999660 magnetization
augmentation part 59.8312478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4688
2.3266 1.4369 0.9178 0.9178 0.6673 0.6673 0.4176 0.3817 0.2846 0.2286
0.1616 0.1616 0.1286 0.1286 0.1038 0.1038 0.0994 0.0994 0.0810 0.0623
free energy = -0.172157344184E+04 energy without entropy= -0.172126168156E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 22) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.3295035E-02 (-0.5163043E-02)
number of electron 1184.9999661 magnetization
augmentation part 59.8365840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4645
2.3379 1.4332 0.9212 0.9212 0.7316 0.7316 0.4583 0.4250 0.3054 0.2287
0.1598 0.1598 0.1399 0.1285 0.1285 0.1026 0.1026 0.0971 0.0971 0.0812
0.0623
free energy = -0.172157673688E+04 energy without entropy= -0.172127000928E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 23) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.5986298E-02 (-0.3900855E-02)
number of electron 1184.9999661 magnetization
augmentation part 59.8416122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4698
2.3650 1.5334 0.9656 0.8595 0.8595 0.6608 0.6608 0.3744 0.3417 0.2510
0.2258 0.1607 0.1607 0.1287 0.1287 0.1242 0.1034 0.1034 0.0982 0.0815
0.0871 0.0622
free energy = -0.172157075058E+04 energy without entropy= -0.172126492565E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 24) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.1418865E-02 (-0.1962011E-02)
number of electron 1184.9999664 magnetization
augmentation part 59.8365302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4672
2.3997 1.3926 1.2177 0.8671 0.8671 0.6823 0.6823 0.4174 0.3109 0.3027
0.2245 0.1595 0.1595 0.1636 0.1281 0.1281 0.1035 0.1035 0.1023 0.1023
0.0813 0.0876 0.0622
free energy = -0.172157216944E+04 energy without entropy= -0.172126790392E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 25) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) : 0.2207585E-02 (-0.1782887E-02)
number of electron 1184.9999665 magnetization
augmentation part 59.8428639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4663
2.4140 1.3889 1.3889 0.8834 0.8834 0.6688 0.6688 0.3956 0.3956 0.2783
0.2783 0.2138 0.1613 0.1613 0.1290 0.1290 0.1209 0.1032 0.1032 0.1004
0.0954 0.0814 0.0859 0.0622
free energy = -0.172156996186E+04 energy without entropy= -0.172126137478E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 26) ---------------------------------------
eigenvalue-minimisations : 1916
total energy-change (2. order) : 0.1457574E-02 (-0.5544250E-03)
number of electron 1184.9999664 magnetization
augmentation part 59.8497453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4677
2.4319 1.4439 1.4439 0.8411 0.8411 0.7593 0.5892 0.5892 0.3730 0.3730
0.2838 0.2299 0.1612 0.1612 0.1611 0.1290 0.1290 0.1224 0.1033 0.1033
0.0622 0.0993 0.0813 0.0930 0.0863
free energy = -0.172156850428E+04 energy without entropy= -0.172126129871E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 27) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) :-0.3308111E-03 (-0.3125797E-03)
number of electron 1184.9999662 magnetization
augmentation part 59.8476198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4749
2.4458 1.7843 1.2296 0.9473 0.9473 0.6979 0.6979 0.4932 0.4932 0.3313
0.3313 0.2501 0.2228 0.1608 0.1608 0.1503 0.1287 0.1287 0.1168 0.1034
0.1034 0.0622 0.0997 0.0928 0.0813 0.0863
free energy = -0.172156883510E+04 energy without entropy= -0.172125901470E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 28) ---------------------------------------
eigenvalue-minimisations : 1852
total energy-change (2. order) : 0.1731423E-03 (-0.1913584E-03)
number of electron 1184.9999663 magnetization
augmentation part 59.8450417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4825
2.4418 1.7676 1.4343 0.9557 0.9557 0.7180 0.7180 0.6293 0.4417 0.4417
0.3101 0.3101 0.2243 0.2122 0.1607 0.1607 0.1432 0.1287 0.1287 0.1177
0.1034 0.1034 0.0622 0.0995 0.0813 0.0925 0.0863
free energy = -0.172156866195E+04 energy without entropy= -0.172125983113E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 29) ---------------------------------------
eigenvalue-minimisations : 1828
total energy-change (2. order) : 0.4966918E-05 (-0.5716867E-04)
number of electron 1184.9999663 magnetization
augmentation part 59.8495928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4876
2.4428 1.8094 1.5112 0.9832 0.9832 0.7276 0.7276 0.6804 0.4660 0.4660
0.4031 0.2834 0.2809 0.2224 0.1979 0.1606 0.1606 0.1433 0.1286 0.1286
0.1173 0.1034 0.1034 0.0622 0.0995 0.0813 0.0926 0.0863
free energy = -0.172156865699E+04 energy without entropy= -0.172125955846E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 30) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) :-0.1928202E-05 (-0.2271257E-04)
number of electron 1184.9999663 magnetization
augmentation part 59.8458039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4987
2.4636 1.9017 1.7220 0.9834 0.9834 0.8393 0.7352 0.7352 0.5028 0.5028
0.4125 0.3148 0.2810 0.2375 0.2014 0.1782 0.1605 0.1605 0.1423 0.1286
0.1286 0.1173 0.1034 0.1034 0.0622 0.0995 0.0813 0.0926 0.0863
free energy = -0.172156865891E+04 energy without entropy= -0.172125893902E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 31) ---------------------------------------
eigenvalue-minimisations : 1396
total energy-change (2. order) : 0.1317862E-04 (-0.1675332E-04)
number of electron 1184.9999662 magnetization
augmentation part 59.8484030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5085
2.4856 2.2696 1.2492 1.2492 0.9876 0.8812 0.8812 0.6653 0.6653 0.4607
0.4607 0.3464 0.2971 0.2931 0.2307 0.2021 0.1606 0.1606 0.1628 0.1417
0.1286 0.1286 0.1173 0.1034 0.1034 0.0622 0.0995 0.0813 0.0926 0.0863
free energy = -0.172156864574E+04 energy without entropy= -0.172125972269E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 32) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) : 0.1808039E-05 (-0.1027630E-04)
number of electron 1184.9999663 magnetization
augmentation part 59.8472088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5178
2.5625 2.3479 1.3897 1.2960 0.9303 0.9303 0.8253 0.7133 0.7133 0.5250
0.4383 0.4383 0.3058 0.3058 0.2636 0.2332 0.2044 0.1606 0.1606 0.1616
0.1416 0.1286 0.1286 0.1173 0.1034 0.1034 0.0622 0.0995 0.0813 0.0926
0.0863
free energy = -0.172156864393E+04 energy without entropy= -0.172125925328E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 33) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) : 0.3834553E-05 (-0.3555786E-05)
number of electron 1184.9999663 magnetization
augmentation part 59.8472088 magnetization
free energy = -0.172156864009E+04 energy without entropy= -0.172125933504E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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E-fermi : 1.5675 XC(G=0): -8.7049 alpha+bet : -8.4775
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1456.59551 1456.59551 1456.59551
Ewald -9479.47073-11635.12214 -9569.89984 -226.02346 -451.73523 866.56322
Hartree 10941.16132 9863.71965 10260.58026 95.98131 99.64691 171.51305
E(xc) -5052.89733 -5053.17327 -5054.69198 -2.08171 -0.12339 1.84748
Local -17375.83720-14211.10940-16534.81670 111.87537 273.21056 -958.60891
n-local -960.45356 -1022.48067 -862.75098 16.65361 -30.64675 19.03696
augment 370.37438 375.52188 356.17419 -1.39724 4.57933 -3.76953
Kinetic 20135.11220 20283.12747 20035.55051 19.32315 79.32677 -95.54572
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 34.5845892 57.0790374 86.7409633 14.3310291 -25.7418113 1.0365405
in kB 15.8537669 26.1653463 39.7625372 6.5694230 -11.8001886 0.4751559
external PRESSURE = 27.2605501 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3495.11
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.328E+02 0.178E+00 0.339E+02 -.361E+02 -.249E+01 -.386E+02 0.294E+01 0.206E+01 0.446E+01 0.883E-03 -.166E-03 0.114E-02
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-----------------------------------------------------------------------------------------------
0.149E+02 0.513E+02 -.236E+02 -.125E-12 0.242E-12 0.203E-12 -.150E+02 -.514E+02 0.236E+02 0.413E-01 0.526E-01 -.177E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.37729 0.40409 2.73259 3.642467 -3.958996 1.714142
3.61153 3.66429 8.66318 -4.913552 -0.861608 -0.277866
11.06626 3.75627 9.02922 -1.218865 -0.549362 -3.383077
4.94500 4.06678 8.77012 0.085037 -2.134697 -2.442378
11.52270 6.91902 7.24293 -1.081948 2.637876 2.316279
3.72010 5.96114 13.05931 -1.526393 2.572634 -4.361594
1.06544 10.12113 12.03727 -1.260028 -1.100483 1.848099
3.17613 0.58817 6.25020 5.090557 -4.319394 -0.973961
10.45617 14.93505 5.29721 -0.222302 0.216425 -0.124412
3.00624 11.45381 1.08743 3.426737 6.140839 -2.884551
10.63436 3.80898 7.72664 4.697772 -0.027339 10.671260
9.35156 10.00732 1.85138 6.364092 -3.097466 2.202667
9.82563 5.77445 1.71463 -6.397748 2.906936 -1.728784
7.28929 6.95078 11.98097 -1.489316 0.091801 0.055600
5.34832 14.22599 2.86009 -4.021331 3.643604 -18.998529
5.02156 14.52186 1.06378 -1.250302 1.933851 9.233055
12.26712 5.34439 9.52539 0.351482 -0.468871 -0.637573
12.65974 2.72988 5.41738 10.845585 0.654609 -0.979310
1.30526 11.28140 11.29768 1.259208 1.010083 0.178244
9.40429 13.77632 12.60805 1.118999 -0.688259 0.476822
9.29830 0.33854 10.67086 -0.025664 -0.141907 0.116273
5.68218 10.67823 5.70430 0.061309 0.396096 -0.533683
6.68169 5.68168 11.77609 0.157626 -0.693481 -0.563183
8.00384 7.04233 13.16845 0.837417 1.306382 1.158872
11.42740 10.98859 8.32920 -0.479752 0.289947 -0.311758
13.08395 0.13901 12.22160 0.533746 -1.104222 -0.631670
1.08730 0.10724 13.58880 0.017032 2.963631 -1.378391
4.73309 12.75190 9.72219 0.075570 0.162916 -0.067911
9.65635 6.64288 4.14624 -0.238991 -0.721636 0.342945
3.62577 2.96505 5.12785 -0.348839 1.033388 1.136309
11.20567 11.96622 1.02034 0.050093 0.379696 -0.139211
4.53416 8.94105 0.43206 -0.581934 -2.501516 1.124121
14.20987 15.31750 1.50854 -0.240188 0.209374 -0.154952
5.60044 1.73443 1.33897 0.624648 0.223154 0.354906
15.72658 4.20906 5.87381 0.903506 -0.392597 -0.365210
15.06378 3.14053 2.89817 -2.215740 -0.721295 -2.258523
1.38493 5.67423 9.18079 0.387430 1.534376 -0.227715
4.21467 7.13953 8.10584 0.245578 0.427491 -0.151722
2.21291 8.20836 10.54456 -0.784037 0.986948 -1.206801
4.30797 0.70768 9.31409 0.589660 0.530228 0.068261
3.63168 1.22964 3.01841 0.218202 -0.734999 -0.027181
14.14364 1.69523 8.00104 -0.605456 -0.291257 -0.472531
2.43495 3.13481 12.24739 -0.619928 0.502472 0.093144
11.48169 8.70968 6.20870 -0.312217 -0.333888 -2.389197
15.05102 13.50141 8.63474 0.014885 0.315190 -0.715866
0.12142 13.80669 12.57657 -0.031041 -0.365680 0.796844
12.91334 12.06635 11.34458 -1.321931 -0.312219 0.491772
6.92787 10.92625 11.30743 -0.586046 0.468669 -0.075164
6.63892 13.00335 0.50886 0.606680 1.301986 1.614550
0.41342 0.07297 6.80102 -0.233149 0.567954 -4.851581
6.78794 1.14154 11.67379 -0.830973 -3.939694 16.435707
6.53540 7.37523 4.67844 0.124851 -0.751260 -1.265848
1.83236 3.00950 8.28752 6.650976 6.216377 3.399491
15.22679 15.35453 3.07757 -2.183817 1.625481 0.388508
10.13621 14.67622 7.04037 1.841096 0.991561 -0.584189
15.26663 2.23322 9.32452 -0.982405 -2.337448 -0.851222
1.72852 14.80566 8.15380 -0.884398 2.798934 -3.013492
0.80543 4.14774 12.52760 1.538300 -2.175542 1.561788
15.52541 5.18091 1.26470 1.200799 0.713075 0.208444
2.08469 10.03761 1.82947 -0.195239 0.250336 -0.012874
15.43676 5.31304 4.31995 -0.332583 1.922602 -0.385669
4.36818 8.04677 3.48097 -1.671685 2.539581 1.473955
14.78392 6.04352 6.91695 -2.184274 -0.655767 -0.481427
2.93913 7.26464 11.81947 2.598726 -0.889622 5.257972
15.50265 9.74070 12.93213 1.109204 -0.599834 0.107646
1.15164 12.50784 4.67509 -0.526354 -0.878992 -1.125686
15.96036 9.74968 4.03786 0.123149 1.317521 0.648074
1.90239 9.74519 6.35921 -3.279146 3.854590 2.607784
1.15120 0.51396 10.69882 0.774059 0.778883 -1.482971
3.13482 15.84510 1.79408 1.938334 -1.750759 -0.861129
6.70232 2.71897 0.23811 -0.973896 1.904785 0.718496
7.65810 3.21628 2.75772 3.753612 -1.025582 -0.274830
7.54917 0.95100 5.12590 0.620452 -1.306687 0.686529
3.54872 14.18861 9.98822 0.258621 -0.662258 1.790279
4.27436 1.04290 11.17475 1.075675 -1.622975 0.544152
4.28795 4.96377 0.75452 3.630793 0.365838 -4.084729
5.68529 2.71895 6.22338 0.077653 0.100503 -1.211453
11.16185 9.06782 1.90265 -3.704587 5.019585 -1.858943
12.13187 10.18211 9.91429 -4.238889 -1.588109 -2.608013
4.60538 5.38678 10.48259 -1.369224 -4.602038 2.374109
3.79396 11.83394 12.03883 0.507858 4.035220 3.309710
7.93000 10.80586 1.67576 -0.785848 0.948370 0.114691
5.88339 10.73046 3.80321 -0.236798 0.418353 0.424801
5.58976 13.95549 4.25080 0.787348 -1.241372 3.740018
4.68219 7.42270 6.41265 -0.197486 -1.758518 -1.660375
6.36432 9.54727 12.51583 -0.287917 2.194579 1.680178
6.22452 8.93009 10.16903 -1.395130 -0.590732 0.933214
4.84348 14.54935 13.02201 -0.519089 -5.256069 1.383756
9.58578 1.05639 1.78010 -2.511854 -1.375069 1.573577
12.28163 1.73738 12.95645 -2.293206 0.062368 -2.758100
9.19938 0.16005 12.51594 2.200513 -0.321426 2.114460
10.81601 15.21707 3.53811 -3.019324 1.100986 1.237136
10.08234 3.72341 6.18390 -1.942878 -0.721975 -3.027855
12.34150 14.59005 9.02311 -1.783364 0.214587 -2.214038
13.77837 11.85436 9.71331 -0.226992 -0.215583 2.255800
11.82441 3.99128 10.79945 -0.499718 1.606006 -8.016951
11.53362 6.56243 12.39711 0.283741 0.097010 -2.282808
14.06086 9.49817 1.84975 -0.195014 -0.458494 0.027509
8.69943 4.96528 4.69269 3.529550 -1.843241 1.143595
13.33321 6.69255 2.51084 2.217270 -0.113968 -1.119155
12.63378 4.93277 7.58949 -1.091899 1.580656 0.399644
0.95425 8.38369 8.69679 3.244532 -1.006290 -2.882320
10.06344 6.29063 9.23543 -0.700431 -4.529704 -0.103698
14.62683 6.93072 12.66708 -1.119002 -0.118437 1.729303
10.08902 8.59622 10.59278 1.101505 -0.605899 0.627168
15.57399 13.03970 0.66525 1.185610 0.981255 -0.328667
11.07189 11.51170 2.86018 -2.622808 0.273837 -3.829479
14.63300 13.97876 6.78253 3.372444 -2.343658 0.290865
0.48528 5.25848 11.57673 -0.194363 2.220559 -1.355689
1.39107 9.02520 0.89078 -1.449686 -0.361006 -0.242509
15.90407 3.77892 0.22907 0.927672 2.257570 0.386272
14.03204 6.54427 4.10849 1.420239 -0.491433 -3.533869
4.53388 1.93421 4.96716 -0.017159 -0.656231 1.821605
5.71283 3.21017 9.28952 1.892115 -0.811000 2.259876
6.89186 1.27340 10.61674 1.687309 2.894285 -18.519257
9.19413 5.38757 10.16238 -1.127954 -1.246189 0.601491
11.03020 1.15175 11.88870 2.251411 2.895221 1.242661
4.87124 10.18452 0.09294 2.185727 0.902794 -1.026213
2.29492 10.05378 3.35869 3.120459 -1.470414 -0.380616
0.62864 8.47657 3.39039 -0.216858 -0.648413 -0.387140
5.78395 3.53452 4.73558 -0.471787 3.650302 1.754578
0.26191 9.79195 5.73338 0.915477 -0.426486 -1.279029
4.84563 6.80089 2.72827 -0.902651 0.283064 -1.847121
4.12069 15.83968 6.00622 -5.017197 2.950892 1.719813
5.31298 4.83945 7.83653 1.549852 0.668139 -0.949941
3.05032 10.28998 5.45253 -0.129876 0.397566 1.571521
3.76379 7.93033 5.12651 1.775624 -0.171574 -1.518485
0.95297 4.38892 9.11818 0.365311 -1.142640 -0.814434
4.60024 6.87455 10.33465 -0.762418 2.266924 1.974160
2.42371 8.85451 12.77648 -0.759480 -1.096175 -1.756341
5.79011 13.78612 5.63366 1.591478 -1.518768 9.501881
4.87345 14.98527 11.59891 3.312274 2.839138 -6.671552
0.62791 11.36212 3.43469 -2.531752 -0.003796 3.557392
15.09851 0.84146 3.73580 -0.544277 -3.692763 0.131418
7.44896 15.55203 1.50596 -0.355304 -0.410838 -1.908392
2.04548 13.77203 9.24303 1.393813 -2.850489 3.802499
6.35392 7.39822 6.04017 -1.782053 0.228396 1.825262
1.28761 0.37383 8.64261 4.695869 -2.447882 2.701386
3.86381 10.45375 11.58275 -0.174100 -2.012719 -1.160811
3.49259 13.36385 12.30893 -1.180616 1.536921 -2.288283
-0.02240 3.22379 3.77212 2.244911 -0.421190 1.597127
15.75606 0.22370 10.05089 -2.294349 0.937720 1.315982
7.82334 3.79232 0.42591 2.731770 1.205259 -0.006663
13.62677 1.98106 0.03704 -0.073438 0.962362 1.470651
8.69683 6.01485 7.84711 1.774526 -0.063915 1.592122
10.14817 6.48449 11.62485 1.350105 -2.241481 3.698965
3.54503 4.71297 1.96952 -3.763381 -1.809148 4.880669
7.27544 2.48001 4.76073 0.232982 -3.002987 -0.613737
2.87276 5.39676 5.85984 0.547599 0.280374 0.937690
12.19615 11.30468 3.81148 1.543569 -0.319342 2.736819
8.42203 3.95731 6.22416 -0.192277 2.207267 -1.248910
10.19161 7.39218 8.15257 3.066586 2.319040 -4.855996
11.16775 15.47327 8.22018 -0.618392 -1.940864 -0.672056
8.95941 3.44672 3.83411 -0.837790 3.722075 -2.818520
12.71269 6.58154 13.41087 0.384146 1.722339 0.692998
4.89889 9.69782 2.91999 1.797865 -0.505626 2.185612
8.57415 11.27407 13.00331 -0.526046 -0.462627 2.625931
5.62741 4.22949 0.20342 -1.595257 -1.374788 -0.807753
7.22244 11.55445 3.09157 -1.302893 -2.376558 -0.783967
8.83850 6.54755 1.58246 6.740783 -4.092368 2.276370
13.61787 9.78139 9.89444 -0.092447 -0.293366 -0.853052
7.68482 8.89796 9.86733 1.442398 -1.174299 -2.368670
12.31093 8.13431 2.20617 -0.054322 -2.197619 3.622451
11.58156 7.61915 10.28360 -1.936001 2.520996 0.955847
8.20834 0.56161 8.62173 -0.052732 1.122135 0.998321
9.82825 9.70403 9.53338 0.955171 0.748528 0.668469
3.66176 12.49774 0.55788 -4.658684 -7.820858 5.259171
8.02016 1.84063 1.64258 0.558105 0.811777 2.759216
12.49048 10.05164 1.22586 1.328316 -1.859693 0.539000
6.45318 4.17599 2.78059 0.182065 1.060065 -0.581769
7.83831 15.38915 13.30041 0.449504 1.331839 1.332261
4.70264 9.05086 10.36933 1.176908 0.684448 -1.811451
12.25227 12.99023 9.12223 0.946243 0.970418 -0.536781
3.29799 0.37484 12.18403 -1.562753 1.431771 1.332486
1.27136 15.02892 0.63293 2.037489 -0.778862 2.366222
5.80130 12.86023 13.07972 -1.199590 1.208022 -2.039187
9.54278 15.45907 2.49660 1.332412 0.437500 0.865061
10.47437 1.97335 2.59430 2.139379 0.837520 1.584399
0.75482 1.15607 2.12773 -1.969387 3.462314 -1.036567
10.10272 0.90218 0.29494 -1.433937 -1.584888 -3.282666
13.26634 14.52564 6.50758 -2.460579 0.912360 0.016778
10.61300 5.01129 5.43131 -0.775074 0.152005 -0.603448
14.03158 2.75408 5.26379 -12.123711 -2.052248 0.516407
10.53531 2.36699 5.53695 -0.255254 -2.663527 0.010854
12.26494 15.17286 3.13403 2.085662 -0.539689 -0.200947
14.06662 2.25547 10.32955 0.027451 2.265130 2.252086
1.94397 15.69502 3.65979 -2.827601 -0.664633 1.092165
12.19756 3.86716 12.21774 0.108978 -2.149368 5.492377
12.04323 8.77992 7.42771 1.104221 -3.120562 1.090641
13.92864 5.73597 11.75623 0.993843 1.497510 -3.473885
0.35234 5.23259 2.79419 -1.353648 2.141286 -0.591192
14.33387 7.85225 1.50774 -0.027448 1.009810 1.355482
14.44765 8.62126 12.20902 2.052821 -1.639985 1.894370
13.94835 5.25874 1.66477 1.183090 0.648772 -0.542571
15.50596 6.94262 5.86834 2.083555 0.505907 -0.503694
11.91918 6.06542 2.28598 -2.337454 -1.755210 1.024793
14.32290 9.82674 3.48354 1.116056 0.024802 -1.241655
14.03897 6.41898 10.10958 -0.865959 -1.828341 1.555086
9.01810 13.69575 7.44774 -0.725339 -0.848305 0.572498
2.27629 8.65518 7.66174 -2.644064 0.159067 -1.044816
13.57100 5.28584 5.56081 -1.922047 0.514236 3.504601
15.84866 6.54817 0.21994 -1.572758 -1.094456 -1.517928
9.17236 8.52141 11.84619 0.528160 1.573319 0.703520
0.09666 9.40465 9.33028 -2.756983 1.930570 0.992768
8.48065 14.21468 11.75777 -0.674179 -0.020944 -0.929276
15.19290 10.34801 0.78771 -1.247015 -2.616804 -0.384116
0.53977 13.14063 1.95135 -0.836633 0.477809 -0.623588
7.90991 0.46258 7.42676 -0.224684 -0.779572 -2.905412
9.82601 11.77228 6.37679 0.080805 0.503741 -0.048165
0.52645 2.41729 7.90569 -4.436155 -1.568116 -0.643283
7.11952 10.67053 0.22997 1.078509 -1.652490 -1.505106
1.18995 11.12659 7.65793 1.527763 -1.506332 -1.938529
15.91412 13.68973 5.71268 -1.718142 -1.429453 0.060948
14.16738 12.41147 0.60273 -1.013632 0.635578 -0.227092
15.04374 11.31244 10.54524 2.354566 2.050175 -0.548053
13.54429 15.14684 9.76598 -0.229404 1.259949 0.707303
1.94171 12.06406 11.85605 -0.557259 -0.294513 -0.244762
1.69167 11.18315 10.27237 0.065444 -0.074785 -0.381661
0.29117 11.89759 11.14234 0.220450 -1.276697 -0.238692
10.18373 14.62774 12.90740 0.261339 -0.109781 -0.011501
9.02096 13.44120 13.58543 0.454601 0.245306 -0.010145
10.04835 12.97270 12.19914 0.138980 0.034909 -0.177317
8.55571 15.71431 10.18721 -0.133036 -0.108052 0.208624
9.17807 1.37911 10.35847 0.202962 0.063206 -0.070070
10.30086 -0.00189 10.39347 -0.213179 0.006699 -0.002873
5.54381 9.63549 6.06593 0.193745 0.431944 -0.422809
6.52649 11.13698 6.21220 0.520622 0.189868 -0.031922
4.73431 11.22173 5.95460 0.471032 -0.345343 -0.376144
5.65502 5.66775 12.33291 0.743625 0.347441 -0.027024
6.48821 5.33085 10.71386 0.644174 0.058073 0.042977
7.24974 4.84053 12.27527 0.020421 0.483998 -0.190227
8.10926 8.06348 13.59816 0.008517 -0.560485 -0.118838
7.61393 6.37411 0.29173 -0.703278 -0.758883 -0.105044
9.10376 6.71698 13.02797 -1.679963 -0.023714 -0.299361
12.21449 11.18403 7.61165 0.343520 0.294997 -0.497149
10.72109 10.22550 7.98604 0.388087 0.016502 -0.088461
10.84699 11.88126 8.56238 -0.129107 -0.411098 -0.142869
13.76319 0.57571 11.49658 0.090351 0.145405 -0.234466
13.56707 15.69469 13.04783 0.423352 -0.598831 0.747169
12.33096 15.55533 11.76807 -0.220051 -0.762027 -0.287359
1.49889 0.04111 12.50922 -0.275710 -0.007928 0.410387
0.05892 0.52780 13.49100 -0.114563 -0.102654 0.246735
1.71951 0.93524 0.38117 -0.111198 0.286523 -0.842138
5.38450 12.89084 8.83433 -0.128409 0.045516 0.099965
5.40360 12.68778 10.61159 -0.051913 0.226273 -0.563151
4.15709 11.82408 9.59692 0.032949 -0.132513 -0.334614
9.12819 7.28657 3.49641 -0.810307 0.941284 -0.461489
9.96926 7.10866 5.07666 -0.332039 -0.038949 0.156557
10.58414 6.20988 3.65055 -0.829119 0.198143 0.300252
3.88243 3.42765 6.16133 -0.961573 0.439648 -0.440683
3.68054 3.78036 4.39547 -0.176836 0.181958 -0.369602
2.58011 2.60831 5.23536 -0.304146 -0.028986 0.097345
11.27689 12.99984 0.86292 -0.116806 1.941872 -0.330411
12.18042 11.47000 0.69577 -0.913771 1.451496 0.513108
10.40578 11.47150 0.44950 -0.098420 0.490272 0.208265
3.70402 8.86389 1.20830 0.444425 -0.018745 -0.543880
4.14788 8.36077 13.20674 0.234891 -0.091483 0.322466
5.38853 8.37151 0.84374 0.000042 -0.331855 0.181033
13.63372 0.24847 1.54644 0.245453 -0.098772 0.083947
14.84746 15.33100 0.61818 0.248206 0.012961 0.139082
13.52069 14.47043 1.47461 0.145999 -0.091340 0.094049
6.06162 0.81051 1.70873 -0.154531 -0.114439 -0.465201
4.61216 1.59929 0.97479 -0.854496 0.037349 -0.727193
5.56418 2.46522 2.22465 -0.077759 -0.459332 -1.263892
0.40531 4.68736 6.52372 1.609174 0.610962 0.762851
14.74910 3.99189 6.33587 0.748448 -0.036742 -0.014650
0.09087 3.20788 5.53219 0.250540 0.519737 0.796243
14.43618 4.11033 2.76289 -0.553574 -1.254157 0.479630
15.45474 2.93222 1.86867 -0.490759 -0.279773 0.280379
14.25071 2.37210 3.06137 0.139477 -0.372658 0.202344
1.73935 6.05153 8.17346 -0.143421 -0.546517 0.223872
0.56591 6.42904 9.52507 0.253645 -1.150983 -0.108846
2.23575 5.86956 9.90025 -0.485769 -0.463055 -0.323900
1.51121 15.67311 5.15827 0.347373 0.529358 -1.332671
0.89391 1.36110 5.61302 -0.046282 -0.189512 0.158461
15.88538 15.87261 5.74141 0.861989 0.737534 0.617177
4.77830 6.27156 8.49902 0.173296 1.258303 -1.524383
4.35124 7.98270 8.78665 0.076108 0.386319 -0.594692
3.17088 6.84455 8.12487 0.294706 -0.099780 -0.435747
2.46567 9.23253 10.89491 -0.035883 -0.515668 -0.920133
2.72614 8.00039 9.64696 0.729815 -0.472513 -1.494895
1.16227 8.05261 10.63512 -1.119166 -0.206318 0.425010
5.14445 0.02823 9.09599 0.208001 0.137107 0.044591
3.34723 0.25206 9.03175 0.053741 0.454573 0.088508
4.44389 1.63777 8.73552 0.165818 -0.206513 -0.019954
4.48513 0.80458 3.63380 -0.848722 -0.082548 -1.203664
3.93683 2.12260 2.54851 0.001995 1.114174 -0.230089
2.83868 1.44348 3.72897 0.154954 0.244169 -0.304457
13.30639 2.38976 7.98715 -0.456577 0.058713 -0.185851
14.63498 1.65852 7.06079 -0.412952 0.215299 -1.080244
13.79673 0.71119 8.33098 -0.201030 0.031559 0.003045
2.41880 2.14680 12.70078 -0.163403 -0.027576 0.101004
2.63939 3.02093 11.14536 -0.415965 0.252849 0.515074
3.31282 3.68955 12.66109 -0.700627 -0.076501 -0.116888
11.28867 9.68977 5.69451 -0.120894 0.157915 0.335171
12.10897 8.09453 5.52187 -0.040404 0.411285 -0.421615
10.47176 8.19743 6.27225 -0.098642 0.466575 -0.296077
15.59927 14.33673 9.18517 -0.619924 -0.766284 -0.343632
14.06252 13.54870 9.25217 1.427080 0.844539 -0.515933
15.57087 12.57264 8.75023 1.404673 -0.818742 -0.565019
15.58913 13.39986 11.73415 -0.426928 -0.256815 -0.245751
15.93600 14.89594 12.60571 -0.425911 -0.807532 -0.299647
1.21055 13.68075 12.44997 -0.371994 0.151914 -0.003969
12.00738 11.39307 11.43029 -0.384120 0.447489 0.703723
12.58444 13.09054 11.45780 -0.394872 0.318902 0.298191
13.63310 11.77575 12.09293 -0.258942 -0.125574 0.705564
6.36070 11.00474 10.36872 -0.087343 0.126552 -0.310355
6.74097 11.86634 11.90829 -0.057104 -0.644952 -0.641569
7.98823 10.83377 11.10683 -0.012861 -0.224931 -0.279132
6.82799 14.14425 0.64140 0.286863 -0.895788 0.706551
6.22991 12.66917 1.46273 -0.236938 -0.111065 -0.034244
7.66747 12.61804 0.38783 0.154340 0.285932 -0.456285
15.72232 0.72280 7.29553 0.153555 -0.411555 0.206830
0.34315 14.92112 6.79206 0.928970 0.219444 0.573584
1.64991 0.36085 6.98059 -2.587025 0.147275 -1.354387
7.54484 1.88960 12.45061 -0.425877 0.743066 1.050461
5.69386 1.41429 12.25838 -1.902018 0.465514 -0.376637
6.98433 0.13520 12.28702 -0.629606 0.613455 0.044884
6.87369 8.31792 4.20543 0.373919 0.118573 0.322890
7.22443 6.55867 4.29996 -0.444702 0.668672 0.477300
5.58745 7.01131 4.19091 1.482999 -0.465633 0.260504
-----------------------------------------------------------------------------------
total drift: -0.019139 -0.057512 0.013678
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1721.5686400937 eV
energy without entropy= -1721.2593350428 energy(sigma->0) = -1721.46553841
d Force = 0.1351669E+03[ 0.675E+01, 0.264E+03] d Energy = 0.1101150E+03 0.251E+02
d Force = 0.9815623E+03[ 0.475E+03, 0.149E+04] d Ewald = 0.9783402E+03 0.322E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) : 0.1446816E+03 (-0.2762701E+04)
number of electron 1185.0000179 magnetization
augmentation part 62.1102921 magnetization
free energy = -0.157688700828E+04 energy without entropy= -0.157682412893E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) :-0.2339940E+03 (-0.2209577E+03)
number of electron 1185.0000091 magnetization
augmentation part 65.6327354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5810
0.5810
free energy = -0.181088102552E+04 energy without entropy= -0.181082655721E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 2132
total energy-change (2. order) : 0.3187005E+02 (-0.1877597E+02)
number of electron 1185.0000218 magnetization
augmentation part 65.1198211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4697
0.6085 0.3310
free energy = -0.177901097344E+04 energy without entropy= -0.177893630085E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.2012560E+02 (-0.8247903E+01)
number of electron 1185.0000191 magnetization
augmentation part 64.3497788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4074
0.5729 0.3247 0.3247
free energy = -0.175888537634E+04 energy without entropy= -0.175894559674E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.1977089E+02 (-0.5852350E+01)
number of electron 1185.0000171 magnetization
augmentation part 63.7106844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4010
0.4889 0.4889 0.3130 0.3130
free energy = -0.173911448144E+04 energy without entropy= -0.173915109266E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 1844
total energy-change (2. order) : 0.1234579E+01 (-0.3380962E+01)
number of electron 1185.0000154 magnetization
augmentation part 62.1276045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4260
0.7095 0.7095 0.2987 0.2062 0.2062
free energy = -0.173787990288E+04 energy without entropy= -0.173789311490E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) :-0.3378425E+01 (-0.3690887E+01)
number of electron 1185.0000197 magnetization
augmentation part 61.6921134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4226
0.8351 0.8351 0.2640 0.2640 0.1814 0.1561
free energy = -0.174125832751E+04 energy without entropy= -0.174127472445E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 2068
total energy-change (2. order) : 0.8842330E+01 (-0.1315976E+01)
number of electron 1185.0000158 magnetization
augmentation part 62.4049531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4541
0.9822 0.9822 0.3343 0.3343 0.2522 0.1469 0.1469
free energy = -0.173241599731E+04 energy without entropy= -0.173226282210E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.7676763E-01 (-0.1970434E+01)
number of electron 1185.0000154 magnetization
augmentation part 62.3242053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4779
1.1292 1.1292 0.4198 0.4198 0.2264 0.2264 0.1362 0.1362
free energy = -0.173249276494E+04 energy without entropy= -0.173245025502E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 1948
total energy-change (2. order) :-0.9635361E-01 (-0.1073254E+01)
number of electron 1185.0000168 magnetization
augmentation part 62.1807835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4661
1.2114 1.2114 0.5014 0.3128 0.3128 0.2425 0.1392 0.1392 0.1241
free energy = -0.173258911855E+04 energy without entropy= -0.173245856511E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 1988
total energy-change (2. order) : 0.7742399E+00 (-0.1107724E+01)
number of electron 1185.0000125 magnetization
augmentation part 62.1270339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4676
1.3259 1.3259 0.5141 0.3345 0.3345 0.2941 0.1680 0.1467 0.1467 0.0856
free energy = -0.173181487862E+04 energy without entropy= -0.173170419484E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 2036
total energy-change (2. order) :-0.9905665E-01 (-0.8411125E+00)
number of electron 1185.0000188 magnetization
augmentation part 61.6956775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4623
1.4042 1.4042 0.4775 0.4775 0.3447 0.2500 0.2500 0.1440 0.1440 0.1200
0.0689
free energy = -0.173191393527E+04 energy without entropy= -0.173182337332E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) : 0.9068809E+00 (-0.3611237E+00)
number of electron 1185.0000129 magnetization
augmentation part 61.8293949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4640
1.6793 1.2554 0.5947 0.5947 0.2996 0.2996 0.2577 0.1441 0.1441 0.1323
0.0944 0.0720
free energy = -0.173100705434E+04 energy without entropy= -0.173095117700E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 1988
total energy-change (2. order) : 0.9642285E+00 (-0.2297219E+00)
number of electron 1185.0000178 magnetization
augmentation part 62.1513924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4554
1.7569 1.2485 0.6498 0.6498 0.3138 0.3138 0.2568 0.1469 0.1469 0.1445
0.1114 0.1114 0.0696
free energy = -0.173004282581E+04 energy without entropy= -0.172994812096E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) : 0.2177836E+00 (-0.2786917E+00)
number of electron 1185.0000156 magnetization
augmentation part 62.1589603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4489
1.8298 1.2306 0.6884 0.6884 0.3183 0.3183 0.2670 0.1890 0.1890 0.1396
0.1396 0.1149 0.1004 0.0709
free energy = -0.172982504220E+04 energy without entropy= -0.172969587522E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 16) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.4127947E-01 (-0.9291953E-01)
number of electron 1185.0000166 magnetization
augmentation part 62.2462047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4435
1.9314 1.2066 0.6559 0.6559 0.4296 0.3080 0.3080 0.2337 0.2337 0.1443
0.1443 0.1160 0.1160 0.0977 0.0709
free energy = -0.172978376273E+04 energy without entropy= -0.172964003031E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 17) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) : 0.1419763E+00 (-0.1570487E+00)
number of electron 1185.0000163 magnetization
augmentation part 61.9037159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4438
2.0443 1.1555 0.7079 0.5625 0.5625 0.3731 0.3731 0.2618 0.2352 0.1441
0.1441 0.1493 0.1136 0.1136 0.0893 0.0711
free energy = -0.172964178641E+04 energy without entropy= -0.172937375855E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 18) ---------------------------------------
eigenvalue-minimisations : 1988
total energy-change (2. order) : 0.1568154E-02 (-0.1594370E+00)
number of electron 1185.0000135 magnetization
augmentation part 62.0045717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4379
2.0980 1.1115 0.7501 0.7501 0.4799 0.4799 0.3084 0.3084 0.2257 0.1451
0.1451 0.1609 0.1181 0.1181 0.0953 0.0712 0.0790
free energy = -0.172964021826E+04 energy without entropy= -0.172931049001E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 19) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) : 0.8533252E-01 (-0.7048026E-01)
number of electron 1185.0000163 magnetization
augmentation part 61.9344297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4349
2.1491 1.1060 0.8046 0.8046 0.5356 0.5356 0.3076 0.3076 0.2153 0.1454
0.1454 0.1555 0.1384 0.1384 0.0979 0.0979 0.0715 0.0715
free energy = -0.172955488573E+04 energy without entropy= -0.172929948814E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 20) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) : 0.4429058E-01 (-0.4196970E-01)
number of electron 1185.0000153 magnetization
augmentation part 62.0173112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4493
2.1854 1.1239 0.9631 0.9631 0.5430 0.5430 0.3439 0.2982 0.2982 0.2028
0.2028 0.1439 0.1439 0.1179 0.1179 0.1164 0.0933 0.0708 0.0648
free energy = -0.172951059516E+04 energy without entropy= -0.172916782728E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 21) ---------------------------------------
eigenvalue-minimisations : 2020
total energy-change (2. order) :-0.5369563E-01 (-0.4712554E-01)
number of electron 1185.0000165 magnetization
augmentation part 62.0236527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4535
2.2850 1.1077 1.1077 0.9238 0.6090 0.6090 0.3778 0.3098 0.3098 0.2157
0.2157 0.1448 0.1448 0.1333 0.1333 0.1071 0.1071 0.0908 0.0708 0.0663
free energy = -0.172956429079E+04 energy without entropy= -0.172919393596E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 22) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) : 0.5123311E-01 (-0.2341263E-01)
number of electron 1185.0000151 magnetization
augmentation part 61.9163801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4530
2.3205 1.2008 1.2008 0.8304 0.6372 0.6372 0.4063 0.3145 0.3145 0.2902
0.1911 0.1911 0.1446 0.1446 0.1259 0.1259 0.1048 0.1048 0.0905 0.0708
0.0660
free energy = -0.172951305767E+04 energy without entropy= -0.172912657921E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 23) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.2272452E-02 (-0.1035967E-01)
number of electron 1185.0000155 magnetization
augmentation part 61.9785606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4543
2.3598 1.2689 1.2689 0.6647 0.6647 0.6555 0.6555 0.3198 0.3198 0.2944
0.2113 0.2113 0.1449 0.1449 0.1347 0.1347 0.1088 0.1088 0.0964 0.0895
0.0708 0.0661
free energy = -0.172951078522E+04 energy without entropy= -0.172912795628E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 24) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) : 0.1012196E-02 (-0.6651009E-02)
number of electron 1185.0000155 magnetization
augmentation part 61.9507488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4534
2.3859 1.3083 1.3083 0.7690 0.7690 0.6059 0.6059 0.3596 0.3186 0.3186
0.2105 0.2105 0.1830 0.1449 0.1449 0.1298 0.1298 0.1056 0.1056 0.0912
0.0874 0.0708 0.0660
free energy = -0.172950977303E+04 energy without entropy= -0.172910168487E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 25) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) : 0.3675820E-02 (-0.4539619E-02)
number of electron 1185.0000153 magnetization
augmentation part 61.9513894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4554
2.3718 1.3320 1.3320 0.8285 0.8285 0.7230 0.4724 0.4724 0.3186 0.3186
0.2693 0.2385 0.1808 0.1808 0.1447 0.1447 0.1259 0.1259 0.1055 0.1055
0.0708 0.0897 0.0848 0.0660
free energy = -0.172950609721E+04 energy without entropy= -0.172909962041E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 26) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) : 0.1792450E-02 (-0.1694198E-02)
number of electron 1185.0000155 magnetization
augmentation part 61.9718357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4658
2.3825 1.4039 1.4039 0.8756 0.8756 0.7946 0.5398 0.5398 0.3540 0.3171
0.3171 0.2186 0.2186 0.1703 0.1703 0.1448 0.1448 0.1255 0.1255 0.1053
0.1053 0.0708 0.0899 0.0845 0.0660
free energy = -0.172950430476E+04 energy without entropy= -0.172912166165E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 27) ---------------------------------------
eigenvalue-minimisations : 1804
total energy-change (2. order) :-0.1981698E-02 (-0.1030971E-02)
number of electron 1185.0000157 magnetization
augmentation part 61.9773646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4688
2.4494 1.5588 1.3693 0.9214 0.9214 0.6741 0.6741 0.4554 0.4554 0.3137
0.3137 0.2473 0.2473 0.1883 0.1883 0.1448 0.1448 0.1455 0.1263 0.1263
0.1054 0.1054 0.0708 0.0899 0.0846 0.0660
free energy = -0.172950628645E+04 energy without entropy= -0.172912558278E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 28) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) : 0.2017779E-02 (-0.8242841E-03)
number of electron 1185.0000156 magnetization
augmentation part 61.9568745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4691
2.4546 1.5373 1.4892 0.8321 0.8321 0.7234 0.6871 0.6871 0.3941 0.3941
0.3150 0.3150 0.2236 0.2236 0.1810 0.1810 0.1447 0.1447 0.1265 0.1265
0.1311 0.1053 0.1053 0.0899 0.0846 0.0708 0.0660
free energy = -0.172950426868E+04 energy without entropy= -0.172910966647E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 29) ---------------------------------------
eigenvalue-minimisations : 1844
total energy-change (2. order) :-0.2084834E-03 (-0.2455362E-03)
number of electron 1185.0000155 magnetization
augmentation part 61.9581909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4704
2.4123 1.6397 1.4114 0.9936 0.8355 0.8355 0.6503 0.6503 0.4516 0.4516
0.3133 0.3133 0.2284 0.2284 0.2088 0.1767 0.1767 0.1447 0.1447 0.1266
0.1266 0.1301 0.1053 0.1053 0.0899 0.0846 0.0708 0.0660
free energy = -0.172950447716E+04 energy without entropy= -0.172911275307E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 30) ---------------------------------------
eigenvalue-minimisations : 1828
total energy-change (2. order) : 0.1470053E-03 (-0.1229233E-03)
number of electron 1185.0000156 magnetization
augmentation part 61.9595558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4824
2.4612 1.8460 1.3358 1.0141 0.8428 0.8428 0.8163 0.5900 0.5900 0.4682
0.3690 0.3143 0.3143 0.2283 0.2283 0.1447 0.1447 0.1823 0.1823 0.1719
0.1267 0.1267 0.1281 0.1053 0.1053 0.0708 0.0660 0.0899 0.0846
free energy = -0.172950433015E+04 energy without entropy= -0.172911318649E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 31) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.3566159E-04 (-0.3787491E-04)
number of electron 1185.0000156 magnetization
augmentation part 61.9575312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4882
2.5053 1.9100 1.3894 0.9516 0.9516 0.9077 0.9077 0.6098 0.6098 0.4206
0.4206 0.3135 0.3135 0.2517 0.2262 0.2262 0.1447 0.1447 0.1814 0.1814
0.1739 0.1267 0.1267 0.1289 0.1053 0.1053 0.0708 0.0660 0.0899 0.0846
free energy = -0.172950436582E+04 energy without entropy= -0.172911265289E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 32) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) : 0.3122058E-04 (-0.3518593E-04)
number of electron 1185.0000156 magnetization
augmentation part 61.9555673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5037
2.4615 2.1074 1.6325 1.1009 0.9304 0.9304 0.7400 0.7400 0.5772 0.5772
0.4457 0.3675 0.3136 0.3136 0.2314 0.2314 0.1901 0.1901 0.1447 0.1447
0.1705 0.1695 0.1267 0.1267 0.1284 0.1053 0.1053 0.0708 0.0660 0.0899
0.0846
free energy = -0.172950433459E+04 energy without entropy= -0.172911054850E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 33) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.1854679E-04 (-0.1757802E-04)
number of electron 1185.0000156 magnetization
augmentation part 61.9576617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5113
2.5458 2.2842 1.4843 1.2728 0.9320 0.9320 0.7504 0.7504 0.6123 0.6123
0.4361 0.4361 0.3138 0.3138 0.3142 0.2296 0.2296 0.1447 0.1447 0.1892
0.1892 0.1699 0.1699 0.1267 0.1267 0.1285 0.1053 0.1053 0.0708 0.0660
0.0899 0.0846
free energy = -0.172950431605E+04 energy without entropy= -0.172911181056E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 34) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) : 0.6378978E-06 (-0.6606708E-05)
number of electron 1185.0000156 magnetization
augmentation part 61.9576617 magnetization
free energy = -0.172950431541E+04 energy without entropy= -0.172911155091E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -52.6618 7 -54.3312 8 -55.3860 9 -53.4267 10 -56.4104
11 -52.9504 12 -53.0528 13 -53.7467 14 -54.5191 15 -52.8618
16 -53.6002 17 -53.5105 18 -54.6191 19 -52.9309 20 -53.8876
21 -51.8384 22 -52.0177 23 -53.4088 24 -52.3733 25 -51.3578
26 -52.4317 27 -53.5911 28 -52.7537 29 -50.7812 30 -53.2391
31 -51.6919 32 -53.9342 33 -52.5612 34 -52.1817 35 -52.4543
36 -52.5716 37 -53.7587 38 -51.5206 39 -52.5919 40 -52.5555
41 -52.3244 42 -51.5809 43 -52.2652 44 -53.5674 45 -52.4528
46 -51.4948 47 -52.0963 48 -52.2943 49 -53.6480 50 -53.8449
51 -54.9119 52 -52.9036 53 -87.9215 54 -88.6678 55 -88.2536
56 -87.8485 57 -88.0885 58 -87.7477 59 -88.9666 60 -87.4603
61 -89.4651 62 -89.2349 63 -87.7322 64 -88.4312 65 -89.4447
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141 -73.4102 142 -73.6966 143 -72.8949 144 -72.9208 145 -72.8227
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196 -73.3808 197 -74.2221 198 -74.8706 199 -73.0692 200 -75.2013
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206 -75.2699 207 -72.4044 208 -75.9084 209 -72.9582 210 -73.9366
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261 -35.5892 262 -35.4084 263 -36.0591 264 -36.0452 265 -36.0579
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271 -35.8127 272 -35.4082 273 -35.5981 274 -37.9789 275 -36.1082
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311 -36.5731 312 -36.4781 313 -36.0698 314 -37.2681 315 -36.9512
316 -36.2257 317 -37.3566 318 -38.6105 319 -35.5437 320 -35.2104
321 -35.8085
E-fermi : 1.4674 XC(G=0): -8.6515 alpha+bet : -8.4775
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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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 1456.59551 1456.59551 1456.59551
Ewald -9414.45789-11926.91445 -9032.60853 -31.75469 -388.15838 820.55344
Hartree 10908.06121 9595.05205 10597.57142 261.55801 -66.02665 212.99416
E(xc) -5093.31835 -5092.66060 -5094.95248 -0.78941 -3.44378 1.11331
Local -17412.48122-13638.36779-17388.78675 -258.78756 416.47839 -954.47752
n-local -949.56239 -1032.20229 -839.56799 4.45451 27.76233 18.57473
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Kinetic 20312.76087 20459.45509 20154.66351 17.71039 57.73454 -67.88292
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 190.8361182 208.1221023 217.9690823 -7.2656576 44.9448219 27.6857321
in kB 87.4803317 95.4043224 99.9182324 -3.3306176 20.6029549 12.6912927
external PRESSURE = 94.2676288 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3495.11
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
-.677E+02 0.183E+03 0.142E+03 -.282E-12 -.998E-12 -.121E-11 0.677E+02 -.183E+03 -.142E+03 -.802E-01 -.307E-01 -.437E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51346 0.20642 2.75248 -5.705565 14.020362 -18.483753
3.44800 3.65142 8.67006 6.906201 0.930998 0.456745
11.03278 3.65859 8.98730 1.107338 -0.883441 5.006358
5.13324 3.91016 8.55112 -7.886508 -8.468510 5.203749
11.33835 7.27461 7.30983 4.951852 -0.585911 -0.138645
3.71310 5.96781 12.93402 0.614144 -1.098614 0.176027
1.03524 10.11536 12.09885 -0.225628 -0.047311 0.654270
3.25219 0.49439 6.26807 -8.867201 7.245283 2.887812
10.43845 14.94931 5.29232 -0.253928 0.348369 -0.027522
2.97114 11.41949 1.13550 1.561427 4.148983 -1.293381
10.71704 3.79741 7.82174 -0.185190 0.025998 -3.904566
9.50965 9.93193 1.98214 1.099508 0.410512 1.344881
9.71915 5.70288 1.64100 1.801548 -3.326997 -1.058806
7.21397 6.92644 12.05392 -1.021226 3.496008 -1.249364
5.30900 14.26961 2.97934 -2.425426 1.706762 -7.223034
4.81924 14.72568 0.79055 -3.566716 3.974261 6.312929
12.53070 5.16667 9.53159 4.062432 5.324054 -3.774146
12.68523 2.73530 5.42009 7.356901 0.181668 -0.608978
1.38700 11.22271 11.32444 0.957877 0.576667 0.244490
9.38802 13.74998 12.57480 1.533302 -1.561607 0.891739
9.29334 0.33568 10.67490 0.336640 -0.132359 0.672242
5.71412 10.69662 5.67083 0.229796 0.392047 0.147367
6.74635 5.72755 11.73373 -1.857700 -4.794702 -0.652058
7.94661 7.08595 13.17338 1.321330 -0.984931 2.625728
11.40303 10.99468 8.27899 1.420359 -0.172662 -0.466139
13.13502 0.02445 12.17793 1.122212 0.213044 0.308084
1.07134 0.14132 13.59912 0.741322 2.629999 -1.376108
4.71839 12.75789 9.71356 0.248852 -0.026452 -0.033991
9.62439 6.66404 4.14729 -0.876138 -1.209349 0.228153
3.62131 2.98151 5.13443 -1.734250 2.351150 1.337284
11.18298 12.04193 1.01349 0.063765 1.595161 -1.125498
4.54850 8.90424 0.45464 -0.475046 -2.278279 0.764556
14.20549 15.31899 1.50158 0.161685 -0.368982 -0.292294
5.60216 1.71264 1.30773 -0.233537 1.088701 -0.458217
15.80334 4.21513 5.90563 0.267511 0.641189 -0.355842
15.05916 3.08836 2.89693 -3.841279 -0.343174 -2.002308
1.38025 5.63154 9.15949 0.488646 4.431260 0.738751
4.23420 7.19191 8.03143 -1.183663 0.455341 0.311106
2.11978 8.26968 10.38622 0.513691 -1.046935 1.491920
4.33253 0.72455 9.31196 0.194298 -0.320795 0.302213
3.61896 1.22032 2.97188 0.694445 0.135163 -0.372172
14.10939 1.68249 7.94194 -1.851231 -0.893259 -0.506615
2.37079 3.15881 12.26672 0.319691 -0.563082 0.018798
11.50596 8.71553 6.16636 -1.570950 0.260468 -3.528028
15.09378 13.46861 8.54491 0.701473 -0.170854 0.815791
0.10327 13.76342 12.60245 -0.099917 -0.151026 0.015196
12.85268 12.06518 11.39275 -0.970795 -0.259486 0.928326
6.89986 10.92985 11.27676 0.251432 0.082428 0.246897
6.64071 13.01033 0.52319 1.257298 1.711066 1.056435
0.32824 0.10174 6.38403 19.009832 13.078809 31.245737
6.76633 1.00521 11.92039 -0.619243 11.882013 -6.780320
6.55105 7.38144 4.70632 0.087444 -0.504748 -1.023542
1.91259 3.28814 8.42873 -4.987678 -4.479415 -2.689463
15.10549 15.54765 3.12572 -1.017649 -47.895758 -32.310063
10.18535 14.69075 7.07655 -0.715621 -0.567582 -3.329630
15.12493 2.08651 9.27642 1.315076 -0.747196 1.143111
1.83894 14.77235 8.15455 -0.582586 -2.611299 -1.531847
0.79469 4.12685 12.59984 5.465707 1.543090 -8.385332
15.62439 5.22966 1.25773 -0.172443 0.312075 -0.153160
1.98612 9.90217 1.82518 8.166565 12.226320 11.433947
15.47424 5.40985 4.30973 -1.181017 2.579990 -1.131962
4.23351 8.11369 3.49738 0.251479 2.777093 -0.981517
14.69101 6.05983 6.83723 -2.303233 -0.697439 -0.543752
3.02834 7.32255 12.02754 -0.990108 2.094879 -1.590835
15.49361 9.68687 13.00549 4.757096 -1.085578 -5.485858
1.12843 12.48278 4.62442 0.384755 -0.082202 -0.203621
15.93597 9.73783 4.07866 0.877606 0.813637 -1.162813
1.74168 10.01105 6.52604 -0.398134 -0.563651 -3.126859
1.14838 0.55772 10.59296 -0.147789 0.056224 -1.474494
3.19519 15.76235 1.71807 2.273204 -1.593173 -1.623780
6.65958 2.93963 0.40090 -0.142956 1.973536 0.613119
7.72660 3.27573 2.70404 10.286240 -7.024071 0.155235
7.58451 0.87468 5.18538 1.979012 -5.295326 2.112360
3.51085 14.15902 10.10631 2.106083 -0.564233 0.618235
4.29023 0.92071 11.21952 3.578320 -2.601127 -3.294903
4.35814 4.91185 0.83343 -2.317502 6.134023 -3.563176
5.68534 2.71198 6.19545 1.042039 1.291508 -3.075300
11.19666 9.19990 1.82809 0.577381 -0.890575 0.373147
11.92114 9.97316 9.77826 -3.340194 -0.516796 -3.494184
4.53128 5.23757 10.63456 -1.918717 0.250894 1.368943
3.84910 11.95099 12.18630 2.925142 -6.409830 2.332202
7.87310 10.86866 1.68083 5.445076 -1.905393 -1.946284
5.85066 10.79217 3.76806 -0.604813 2.068779 5.358991
5.63776 13.86594 4.46208 0.520197 -1.339060 2.139739
4.57741 7.30606 6.30100 2.410039 -3.368979 2.790357
6.35993 9.69272 12.71128 -1.691083 -0.274293 -3.649348
6.20298 8.86166 10.17621 18.000798 -3.867058 1.381356
4.76481 14.27765 12.78595 0.857248 2.763863 -2.429701
9.52383 0.98743 1.90082 -1.270881 1.866209 1.659690
12.32699 1.76060 12.86015 -6.078768 2.447492 -6.081845
9.37654 0.12079 12.57549 -0.307173 -0.762818 2.183762
10.72205 15.30015 3.50411 11.582160 -1.826186 10.904839
10.03670 3.65233 6.05193 2.415472 -4.482494 8.289631
12.24704 14.65008 8.90004 6.318538 5.957743 1.553434
13.81867 11.82166 9.88471 -0.749325 -0.682018 0.437392
11.91727 4.12953 10.62033 -1.093335 -5.253930 6.758239
11.60143 6.56412 12.27968 4.881907 0.046951 -0.913534
14.09384 9.44767 1.91359 -1.762794 2.896024 -3.052607
8.92267 4.75267 4.80320 -0.089919 9.563600 -5.024070
13.38285 6.65194 2.36311 0.597184 -0.377839 -1.064083
12.71059 4.81065 7.66145 -0.607259 2.418309 -0.879597
1.07640 8.47296 8.54735 -8.839637 0.369396 10.451981
9.82144 6.26060 9.15087 -2.031167 -1.978883 -1.188406
14.54816 6.91379 12.77629 -2.368136 -0.395743 -0.468576
10.07963 8.59763 10.67376 9.954320 -4.028719 -12.322571
15.60717 13.06680 0.75236 -7.524211 -0.251061 -13.375630
11.04812 11.51649 2.73084 0.921058 -0.967910 1.661126
14.72935 13.88897 6.68664 -9.638100 1.883431 7.799709
0.51075 5.29020 11.60769 0.434637 -0.281382 -0.035034
1.38726 9.12428 0.96224 -10.769004 -12.120051 -13.756708
0.01216 3.98020 0.17930 -3.722304 -0.724576 8.285547
14.09238 6.54995 3.78448 2.865545 -1.866079 3.072642
4.52152 1.97394 5.15474 0.324184 -2.894540 -0.244572
5.71319 3.28296 9.37528 3.313791 -3.118318 4.663264
6.89921 1.38176 10.18205 -0.626095 -1.292809 5.087719
9.10585 5.30508 10.17748 0.508786 -0.059395 0.736695
11.22580 1.38006 11.77353 -0.485157 -0.173953 1.104428
4.98144 10.11623 0.05726 1.166282 1.889585 -0.416142
2.54060 9.95509 3.21584 3.339147 -0.806994 3.099386
0.55925 8.47442 3.39169 0.619977 -0.442665 -0.613711
5.74323 3.77387 4.84239 0.553711 2.238317 2.785747
0.36729 9.76558 5.58928 -0.329218 -0.532872 2.162805
4.75203 6.93144 2.66478 -0.947568 0.162666 -1.638924
4.04878 15.83005 6.05298 9.017301 -8.686749 -2.214239
5.36192 4.75862 7.89123 4.181378 11.459524 -9.905640
2.97239 10.29599 5.62586 1.037373 0.614604 -0.320998
3.97185 7.88468 5.04223 -2.955733 2.111868 -2.571646
1.00534 4.36243 9.04139 -3.386166 2.794465 2.240420
4.58664 6.84091 10.55406 -1.098855 -1.040961 0.801447
2.32627 8.80847 12.70217 0.150210 -1.325480 -1.197128
5.84619 13.73900 5.94747 0.435152 -0.158460 2.143577
5.16597 15.15892 11.27989 -1.849914 -1.285369 2.406252
0.39109 11.40239 3.65621 -0.443788 -0.935537 0.983551
15.07996 0.50902 3.73442 -1.549075 47.263871 32.592903
7.41736 15.53039 1.37844 1.475573 -0.020617 -2.541013
2.13779 13.70069 9.39447 -0.574388 -0.515045 0.622777
6.26962 7.41274 6.10285 -1.123722 -0.266719 -0.079225
1.67872 0.18327 8.84379 -0.580190 1.104461 1.083632
3.82810 10.59566 11.59095 0.460253 -1.415202 -1.041495
3.35145 13.33003 12.16085 -1.078770 8.754685 -1.163032
0.00485 3.18980 3.72569 2.707153 -0.232411 2.520832
15.62579 0.27415 10.23893 -0.026881 1.731709 -0.508985
8.01377 3.80394 0.40581 -1.007222 -0.482864 -0.922811
13.45301 2.02736 0.06254 6.190759 0.658616 5.880035
8.82964 6.01968 7.92643 -1.421938 -1.076720 -0.156855
10.22142 6.28775 11.92133 -4.363479 -1.510472 0.299345
3.49090 4.65634 1.94747 -4.296183 -1.923831 5.167541
7.24312 2.24105 4.71725 -0.710601 3.023403 -2.055597
2.90476 5.41293 5.91847 1.036924 1.059395 0.857225
12.15177 11.30991 3.87895 -2.250684 0.290113 -1.406097
8.44202 4.14784 6.17494 -1.472234 -1.775699 1.191909
10.31929 7.38379 7.96370 -1.351287 1.716651 2.969321
11.16549 15.26967 8.19504 -7.442976 5.238811 -4.339937
8.98541 3.73461 3.59382 0.350889 -0.460422 -1.219783
12.64545 6.69955 13.40987 2.978753 1.602738 0.854408
5.04755 9.67351 3.13714 -1.614913 -3.683472 -1.664915
8.55991 11.24964 13.19725 0.238655 -0.230580 1.843169
5.42154 4.16839 0.13635 5.855755 -4.893391 -2.982666
7.14313 11.36263 3.02821 0.869901 0.136128 -1.018191
8.96361 6.53012 1.71905 -1.820678 2.426669 0.094011
13.46079 9.76763 9.81704 1.317417 1.434686 0.390140
7.61042 8.82976 9.73641 3.011642 -1.143984 -2.161494
12.20696 7.88488 2.48907 -4.175554 4.560875 0.027752
11.49735 7.84277 10.30579 0.708145 0.030825 1.288836
8.18034 0.63460 8.58948 -0.646868 0.450695 -2.038186
9.87817 9.67011 9.65884 2.167098 4.243323 -3.396999
3.61770 12.44024 0.72265 -3.002875 -5.870600 1.811151
8.14547 1.88304 1.83595 -2.118657 0.940023 2.191851
12.56524 10.08162 1.17127 0.705978 -3.887914 2.182117
6.63497 4.14614 2.74503 -9.069875 6.357824 -1.245825
7.89547 15.43400 13.44330 -0.332283 0.393164 1.553350
4.91205 9.07276 10.20346 -20.592943 4.376853 -0.555218
12.39327 13.28554 9.09492 -0.291593 -15.815191 0.854379
3.21559 0.54941 12.22156 -0.545255 -0.599028 2.042079
1.40509 15.13310 0.72300 1.829960 -1.592775 1.427055
5.77348 13.01244 13.05742 -0.331385 -2.587710 -2.341511
9.70658 15.51576 2.58478 -10.405267 0.554276 -8.044653
10.51415 1.94665 2.59529 2.045756 0.010474 1.459369
0.75424 1.24522 2.21302 3.839883 -4.758500 2.501920
9.85850 0.80526 0.42077 1.504788 -0.860791 -6.580608
13.24930 14.51945 6.56127 1.782940 -0.647578 0.386989
10.54927 4.95099 5.46113 1.220166 1.765040 -2.337296
13.89793 2.62644 5.21443 -7.498552 -0.527482 0.560798
10.49760 2.28042 5.59014 -0.765428 -3.821197 -0.644652
12.25140 15.13947 3.16660 -0.751939 -0.310293 0.632077
14.12580 2.41201 10.44720 0.468278 1.633514 0.701325
1.67679 15.68258 3.67987 2.440959 -10.989325 18.552309
12.15946 3.71908 12.47803 -0.993553 0.459250 -4.603183
12.06093 8.58910 7.38998 1.432760 -1.164257 2.475578
14.01703 5.84686 11.51706 -0.287084 0.564364 2.116826
0.21310 5.40820 2.73947 1.682524 0.688469 1.366725
14.35924 7.97575 1.63304 -0.421080 -5.351486 -1.137131
14.63378 8.52250 12.38033 -0.592863 -2.354824 -0.768610
14.08968 5.31870 1.64977 -1.905747 -0.198267 -1.966614
15.63903 6.93580 5.92609 0.534046 -0.458038 -0.945359
11.83494 6.04504 2.39698 0.197312 -1.039644 -0.175746
14.46300 9.81661 3.35151 -0.813432 1.676909 2.909752
14.00898 6.31519 10.21058 -1.430431 -1.045136 -2.712034
9.05411 13.69941 7.45325 -0.535985 -0.901393 0.276387
2.04136 8.70751 7.55718 7.350822 0.115212 -8.820222
13.40820 5.30590 5.76214 -0.487353 0.752900 3.741612
15.72908 6.43194 0.10182 0.136215 0.535998 0.329904
9.30380 8.71381 11.72184 -11.920792 1.155496 18.952515
0.04632 9.39947 9.31151 -0.091041 -1.685070 -1.468463
8.51528 14.17794 11.76674 -2.027421 0.489835 -1.946947
15.12074 10.06794 0.71998 -2.340511 2.749028 6.042929
0.41481 13.16493 1.83767 9.311722 1.197452 12.479778
7.90560 0.41405 7.30627 0.428341 -0.312277 1.022949
9.83024 11.80846 6.38151 -0.093873 0.807250 -0.006810
0.40304 2.49925 7.90575 2.164675 -0.497545 2.819293
7.20223 10.52792 0.16361 2.416853 0.206394 2.261931
1.28571 11.03280 7.53855 -0.999028 3.875126 2.897037
15.77649 13.58513 5.76294 6.256946 -3.234083 -7.327220
14.18548 12.55539 0.57650 -2.198983 -0.989836 -0.236772
15.24496 11.48881 10.50095 -0.145092 0.630321 -0.368277
13.38524 15.15072 9.75021 2.109217 3.876154 1.910163
1.92442 12.07789 11.86117 -1.091081 -0.818772 -0.375636
1.69869 11.18570 10.23324 -0.080931 -0.338916 0.920515
0.28884 11.84141 11.12868 -0.156411 -1.124316 -0.452455
10.22143 14.63159 12.91461 0.456015 0.480243 -0.074139
9.05040 13.45585 13.58663 0.465341 0.337036 0.238541
10.06068 12.97232 12.18311 0.564569 -0.202166 -0.158318
8.54672 15.70510 10.20705 -0.150495 -0.018028 0.374397
9.19268 1.38451 10.35458 0.107410 -0.131943 0.409465
10.29113 -0.00384 10.39694 0.153098 -0.057220 -0.079945
5.55090 9.64924 6.05349 0.420159 0.681217 -0.790073
6.56789 11.14858 6.21252 -0.166696 0.026809 -0.322378
4.74613 11.20604 5.92969 0.622336 -0.183833 -0.245415
5.68124 5.69348 12.34693 1.102861 0.365129 -0.581774
6.53245 5.31682 10.67973 0.576513 0.630395 0.594487
7.25516 4.85293 12.26818 0.195378 0.745377 -0.379818
8.10924 8.03127 13.60647 0.083369 1.268081 0.558052
7.55255 6.32958 0.27038 0.209973 0.227251 -0.262434
9.00856 6.70592 13.01610 -0.688809 -0.232908 -0.406012
12.23954 11.19929 7.57090 -0.583058 0.087482 0.301877
10.73029 10.20541 7.97339 -0.073369 0.050938 -0.711847
10.80834 11.82767 8.53930 -0.511644 1.022549 0.216928
13.76694 0.58898 11.48384 0.011534 -0.129682 -0.125799
13.58628 15.66559 13.08431 0.127837 -0.450688 0.040741
12.33137 15.52089 11.75745 -0.833106 -1.074674 -0.553594
1.49737 0.03073 12.52549 -0.574424 -0.011084 0.445838
0.04140 0.53706 13.50329 -0.147306 -0.410988 0.470136
1.72027 0.95208 0.32756 -0.332384 1.157863 -0.639391
5.38984 12.88980 8.82907 -0.368230 0.296314 0.289664
5.41849 12.70899 10.59215 -0.188871 -0.086965 -0.699234
4.15287 11.80427 9.56610 0.324212 0.485674 0.039300
9.07871 7.34743 3.47124 0.191919 -0.176541 0.895602
9.94812 7.10504 5.08875 -0.390698 0.064146 -0.055484
10.55327 6.21099 3.65879 -1.203331 0.699621 0.519911
3.82854 3.46215 6.16100 -1.310682 1.010372 -0.395161
3.67021 3.80412 4.36905 0.001008 -0.755913 0.157889
2.55345 2.60395 5.24661 0.215165 0.151720 -0.028975
11.27608 13.10560 0.84403 -0.184814 0.557405 -0.290522
12.14802 11.54658 0.72339 -0.503250 1.412326 0.168640
10.39626 11.49675 0.45554 0.023900 0.799260 0.078699
3.71144 8.85276 1.18461 0.426464 0.308457 -0.252216
4.16641 8.35780 13.22559 0.214200 -0.261271 0.183900
5.39414 8.35117 0.85870 0.063388 -0.799046 0.485549
13.65026 0.24734 1.55195 -0.131576 0.404465 0.043734
14.86701 15.33547 0.61844 0.118170 -0.017156 0.534180
13.52390 14.46128 1.47814 0.237017 0.019759 0.142321
6.05505 0.79545 1.68352 0.060167 -0.108102 -0.487440
4.55816 1.60358 0.93317 1.006209 0.237788 -0.334450
5.56385 2.46284 2.15597 -0.236808 -0.553880 -0.464262
0.51443 4.72777 6.57324 0.163070 -0.173353 -0.420279
14.80551 3.98517 6.34354 0.935706 0.278157 -0.173035
0.10763 3.21479 5.58948 0.564157 0.119233 0.138245
14.38051 4.04198 2.79713 0.205202 -1.111435 0.307521
15.42624 2.90860 1.88832 -0.216579 -0.152410 -0.838784
14.23755 2.33456 3.07220 0.474503 -0.005738 0.055553
1.73511 6.01655 8.16505 -0.029950 -0.215158 0.085860
0.55431 6.37151 9.53735 0.535265 -1.454240 -0.424846
2.22170 5.84910 9.89437 -0.675055 -0.557733 -0.594542
1.51874 15.70862 5.07729 -0.756557 0.766601 -1.128503
0.90276 1.34467 5.61040 -1.069458 -0.855801 0.703584
15.96599 15.90072 5.77812 -18.415948 -9.421658 -29.976721
4.80215 6.34543 8.37447 0.583342 0.205463 -0.245775
4.34908 8.02072 8.72968 0.266172 0.371399 -0.496837
3.20357 6.83570 8.09320 0.231384 -0.033521 -0.174657
2.45955 9.19853 10.84277 -0.086674 0.251273 -1.208230
2.76736 7.97869 9.58251 0.459025 -0.909515 -0.590212
1.10055 8.04474 10.68318 -0.018302 -0.516385 -0.128221
5.16794 0.03086 9.09677 0.037549 0.421757 0.238958
3.33954 0.27431 9.02718 1.000535 0.778184 0.468266
4.45976 1.63376 8.73134 0.035234 0.213146 -0.118733
4.44755 0.77927 3.56339 -0.076639 -0.057073 -0.553259
3.93559 2.18879 2.54322 -0.616017 -0.492783 0.205421
2.86711 1.46838 3.70789 -0.454620 -0.063733 -0.191544
13.27883 2.39244 7.97560 -0.451592 -0.066846 -0.272582
14.60368 1.67151 7.00711 -0.424262 0.053184 -1.191379
13.78640 0.71569 8.33755 -0.738940 -0.495779 -0.402848
2.41374 2.14078 12.70951 -0.323265 0.773454 -0.171088
2.61885 3.03762 11.15690 -0.715364 0.304470 0.952940
3.28371 3.68960 12.65756 -0.998011 -0.026420 -0.048408
11.28351 9.71462 5.70588 0.214206 0.009070 0.721636
12.11516 8.11609 5.49906 0.030545 -0.018607 -1.171591
10.46107 8.22271 6.26339 0.429004 0.985167 -1.501669
15.56616 14.30857 9.19114 -0.165847 -0.896226 -0.996738
14.13061 13.62267 9.24184 1.185296 0.142340 -1.090027
15.67460 12.51309 8.71079 0.076819 0.916111 -0.660354
15.55664 13.38487 11.71031 0.254611 -0.057978 0.889156
15.90244 14.84849 12.58266 -0.254328 -0.542648 -0.002122
1.19584 13.69214 12.44882 -0.485886 0.083055 -0.041478
11.94568 11.41324 11.50334 0.089189 0.395188 0.155206
12.55276 13.10997 11.47193 -0.079657 0.062367 0.358276
13.60870 11.76393 12.13504 -0.617907 0.255005 0.486073
6.34802 11.02477 10.32412 0.058449 -0.157362 0.329028
6.72284 11.84428 11.88355 0.231239 -0.215119 -0.654096
7.98403 10.81510 11.08061 -0.573241 -0.090367 0.110230
6.87138 14.10571 0.67685 -0.098731 -0.533102 0.825785
6.22787 12.65286 1.45449 -0.857321 0.034900 0.097897
7.69176 12.64375 0.35961 -0.789443 -0.012676 -0.607815
15.61821 0.78767 7.32494 2.264270 -2.013265 -3.022286
0.36811 14.91429 6.78882 1.474160 1.349646 0.393406
1.55778 0.39890 6.84615 -2.119231 -0.239018 -1.569211
7.58179 1.94989 12.49850 -2.079940 -1.776940 -1.247325
5.57020 1.44999 12.26441 1.537078 -0.318962 -0.465973
6.93192 0.15322 12.30487 0.712675 -6.772184 2.664340
6.91068 8.34072 4.21387 -0.282282 -0.715652 0.909545
7.19478 6.58039 4.31008 0.769953 0.159448 0.995540
5.67558 6.93322 4.20314 0.566812 0.433615 -0.197182
-----------------------------------------------------------------------------------
total drift: -0.097185 -0.030106 -0.061689
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1729.5043154100 eV
energy without entropy= -1729.1115509102 energy(sigma->0) = -1729.37339391
d Force =-0.4350266E+00[-0.114E+03, 0.113E+03] d Energy = 0.7935675E+01-0.837E+01
d Force =-0.2881883E+03[-0.945E+03, 0.368E+03] d Ewald =-0.3105113E+03 0.223E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -7.935675 1 .order 0.435027 -113.020689 113.890742
(g-gl).g = 0.207E+03 g.g = 0.196E+03 gl.gl = 0.244E+03
g(Force) = 0.196E+03 g(Stress)= 0.000E+00 ortho =-0.142E+02
gamma = 0.84551
trial = 0.61259
opt step = 0.33864 (harmonic = 0.30512) maximal distance =0.21620140
next E = -1754.221636 (d E = -32.65300)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) :-0.1019791E+02 (-0.6067374E+03)
number of electron 1184.9999565 magnetization
augmentation part 60.9443775 magnetization
free energy = -0.173970222626E+04 energy without entropy= -0.173960936567E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) :-0.7630282E+02 (-0.3874806E+02)
number of electron 1184.9999593 magnetization
augmentation part 61.4371226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3782
0.3782
free energy = -0.181600505055E+04 energy without entropy= -0.181603276327E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) : 0.3368435E+02 (-0.1005660E+02)
number of electron 1184.9999488 magnetization
augmentation part 63.3548574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3363
0.3936 0.2791
free energy = -0.178232070029E+04 energy without entropy= -0.178235304949E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 2036
total energy-change (2. order) : 0.1876178E+02 (-0.3445881E+01)
number of electron 1184.9999563 magnetization
augmentation part 62.2919589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2928
0.3491 0.3491 0.1802
free energy = -0.176355891989E+04 energy without entropy= -0.176365033538E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) : 0.2622381E+01 (-0.2657827E+01)
number of electron 1184.9999580 magnetization
augmentation part 61.9187961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3007
0.4339 0.4339 0.2168 0.1180
free energy = -0.176093653840E+04 energy without entropy= -0.176092472118E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 2020
total energy-change (2. order) : 0.2514488E+01 (-0.1554233E+01)
number of electron 1184.9999561 magnetization
augmentation part 61.4158874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3081
0.5122 0.5122 0.2582 0.1289 0.1289
free energy = -0.175842205014E+04 energy without entropy= -0.175842065289E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.2299985E+01 (-0.1032710E+01)
number of electron 1184.9999530 magnetization
augmentation part 61.6483957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3261
0.6047 0.6047 0.3432 0.1711 0.1165 0.1165
free energy = -0.175612206476E+04 energy without entropy= -0.175592571758E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.1128441E+01 (-0.4893172E+00)
number of electron 1184.9999534 magnetization
augmentation part 61.3715452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3414
0.7272 0.7272 0.2829 0.2829 0.1315 0.1315 0.1064
free energy = -0.175499362362E+04 energy without entropy= -0.175487160689E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) : 0.1230843E-01 (-0.5236251E+00)
number of electron 1184.9999627 magnetization
augmentation part 61.1974914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3327
0.7337 0.7337 0.3557 0.3557 0.1621 0.1187 0.1187 0.0831
free energy = -0.175498131519E+04 energy without entropy= -0.175482474832E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 1852
total energy-change (2. order) : 0.1154584E+01 (-0.6054828E+00)
number of electron 1184.9999570 magnetization
augmentation part 61.0614270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3306
0.7078 0.7078 0.5907 0.3555 0.1680 0.1276 0.1276 0.0951 0.0951
free energy = -0.175382673159E+04 energy without entropy= -0.175361144207E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.5340567E-01 (-0.3667126E+00)
number of electron 1184.9999581 magnetization
augmentation part 60.9840158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3612
0.8849 0.7776 0.7776 0.2909 0.2909 0.1648 0.1254 0.1254 0.0872 0.0872
free energy = -0.175377332592E+04 energy without entropy= -0.175359079612E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.3099802E+00 (-0.3424162E+00)
number of electron 1184.9999596 magnetization
augmentation part 61.2467873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3612
0.8603 0.8603 0.8298 0.4048 0.2256 0.2256 0.1250 0.1250 0.1421 0.0873
0.0873
free energy = -0.175346334576E+04 energy without entropy= -0.175338431922E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 1988
total energy-change (2. order) : 0.2914796E-01 (-0.6219480E+00)
number of electron 1184.9999512 magnetization
augmentation part 61.0505720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4040
1.5805 0.8919 0.5914 0.5914 0.2471 0.2471 0.1793 0.1262 0.1262 0.1004
0.0831 0.0831
free energy = -0.175343419780E+04 energy without entropy= -0.175335596235E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2276387E+00 (-0.3105296E+00)
number of electron 1184.9999566 magnetization
augmentation part 60.9288792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3921
1.6475 0.8933 0.6323 0.6323 0.2518 0.2518 0.1737 0.1253 0.1253 0.1214
0.0847 0.0847 0.0730
free energy = -0.175366183652E+04 energy without entropy= -0.175331664213E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.7590147E+00 (-0.1674271E+00)
number of electron 1184.9999557 magnetization
augmentation part 61.1036481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4106
2.0420 0.8867 0.6263 0.6263 0.2799 0.2799 0.2236 0.1449 0.1449 0.1246
0.1246 0.0853 0.0853 0.0740
free energy = -0.175290282181E+04 energy without entropy= -0.175250563214E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 16) ---------------------------------------
eigenvalue-minimisations : 1948
total energy-change (2. order) :-0.1792069E+00 (-0.1377508E+00)
number of electron 1184.9999574 magnetization
augmentation part 60.9726493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4028
2.0618 0.8401 0.6406 0.6406 0.4649 0.2228 0.2228 0.1820 0.1820 0.1247
0.1247 0.1010 0.0838 0.0838 0.0671
free energy = -0.175308202875E+04 energy without entropy= -0.175275364074E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 17) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.2825590E+00 (-0.5192829E-01)
number of electron 1184.9999562 magnetization
augmentation part 60.9755497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4000
2.1704 0.8771 0.6301 0.6301 0.4462 0.3191 0.2198 0.2198 0.1251 0.1251
0.1573 0.1378 0.1037 0.0848 0.0848 0.0694
free energy = -0.175279946974E+04 energy without entropy= -0.175237714617E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 18) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) :-0.8753533E-03 (-0.4814192E-01)
number of electron 1184.9999562 magnetization
augmentation part 61.0643822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4064
2.2306 0.9564 0.6837 0.6837 0.4340 0.4340 0.2212 0.2212 0.1753 0.1250
0.1250 0.1464 0.1464 0.0840 0.0840 0.0900 0.0679
free energy = -0.175280034510E+04 energy without entropy= -0.175242375586E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 19) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.8142252E-02 (-0.2258608E-01)
number of electron 1184.9999577 magnetization
augmentation part 60.9258681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3949
2.2214 0.8931 0.6590 0.6590 0.4971 0.4971 0.2322 0.2322 0.2309 0.1249
0.1249 0.1420 0.1420 0.1080 0.1080 0.0843 0.0843 0.0686
free energy = -0.175279220285E+04 energy without entropy= -0.175236048833E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 20) ---------------------------------------
eigenvalue-minimisations : 1828
total energy-change (2. order) : 0.6405515E-01 (-0.2656457E-01)
number of electron 1184.9999571 magnetization
augmentation part 61.0744872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4054
2.2680 0.8795 0.7337 0.7337 0.5679 0.5679 0.2895 0.2895 0.2036 0.2036
0.1248 0.1248 0.1394 0.1394 0.0999 0.0999 0.0843 0.0843 0.0686
free energy = -0.175272814770E+04 energy without entropy= -0.175236062683E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 21) ---------------------------------------
eigenvalue-minimisations : 1804
total energy-change (2. order) :-0.1768616E-01 (-0.8322263E-02)
number of electron 1184.9999568 magnetization
augmentation part 61.0159721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4186
2.3129 0.8834 0.8834 0.8880 0.5788 0.5788 0.3456 0.3456 0.2150 0.2150
0.1248 0.1248 0.1619 0.1430 0.1430 0.0952 0.0952 0.0843 0.0843 0.0686
free energy = -0.175274583385E+04 energy without entropy= -0.175235293974E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 22) ---------------------------------------
eigenvalue-minimisations : 1948
total energy-change (2. order) :-0.7926416E-02 (-0.4095612E-02)
number of electron 1184.9999567 magnetization
augmentation part 61.0071161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4201
2.3432 1.0005 1.0005 0.7446 0.6136 0.6136 0.4064 0.4064 0.2083 0.2083
0.2093 0.1249 0.1249 0.1387 0.1387 0.1074 0.0843 0.0843 0.0980 0.0980
0.0686
free energy = -0.175275376027E+04 energy without entropy= -0.175234044090E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 23) ---------------------------------------
eigenvalue-minimisations : 2012
total energy-change (2. order) : 0.1108532E-01 (-0.4701914E-02)
number of electron 1184.9999565 magnetization
augmentation part 61.0401956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4179
2.3597 1.0771 1.0771 0.6180 0.6180 0.5861 0.5861 0.3529 0.2723 0.2087
0.2087 0.1691 0.1249 0.1249 0.1411 0.1411 0.0686 0.0843 0.0843 0.0981
0.0981 0.0951
free energy = -0.175274267495E+04 energy without entropy= -0.175235434788E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 24) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) :-0.4298261E-03 (-0.2996096E-02)
number of electron 1184.9999568 magnetization
augmentation part 61.0419391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4218
2.3860 1.1743 1.1743 0.6119 0.6119 0.5482 0.5438 0.5438 0.2826 0.2290
0.2086 0.2086 0.1249 0.1249 0.1396 0.1396 0.1313 0.0686 0.0843 0.0843
0.0957 0.0957 0.0886
free energy = -0.175274310478E+04 energy without entropy= -0.175235056413E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 25) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) :-0.4343908E-03 (-0.1407407E-02)
number of electron 1184.9999567 magnetization
augmentation part 61.0435261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4293
2.3959 1.2497 1.2497 0.6786 0.6786 0.6210 0.6210 0.3833 0.3833 0.2122
0.2122 0.2352 0.2190 0.1249 0.1249 0.1399 0.1399 0.1154 0.0686 0.0843
0.0843 0.0964 0.0964 0.0883
free energy = -0.175274353917E+04 energy without entropy= -0.175235489433E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 26) ---------------------------------------
eigenvalue-minimisations : 1852
total energy-change (2. order) : 0.1535402E-02 (-0.7465194E-03)
number of electron 1184.9999567 magnetization
augmentation part 61.0424199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4361
2.4272 1.3170 1.3170 0.7180 0.7180 0.6345 0.6345 0.5071 0.3421 0.3421
0.2138 0.2138 0.1809 0.1809 0.1249 0.1249 0.1359 0.1359 0.1171 0.0686
0.0843 0.0843 0.0962 0.0962 0.0875
free energy = -0.175274200377E+04 energy without entropy= -0.175235569433E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 27) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.5361227E-04 (-0.4195758E-03)
number of electron 1184.9999567 magnetization
augmentation part 61.0503475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4476
2.4621 1.4358 1.4358 0.7656 0.7656 0.6210 0.6210 0.5880 0.3700 0.3700
0.2868 0.2122 0.2122 0.1249 0.1249 0.1743 0.1649 0.1360 0.1360 0.1142
0.0686 0.0843 0.0843 0.0963 0.0963 0.0875
free energy = -0.175274205738E+04 energy without entropy= -0.175235709705E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 28) ---------------------------------------
eigenvalue-minimisations : 1796
total energy-change (2. order) : 0.1972027E-03 (-0.1325176E-03)
number of electron 1184.9999567 magnetization
augmentation part 61.0536080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4476
2.4763 1.4969 1.4969 0.7403 0.7403 0.7023 0.6153 0.6153 0.3973 0.3973
0.2655 0.2104 0.2104 0.2235 0.1818 0.1249 0.1249 0.1616 0.1362 0.1362
0.1154 0.0686 0.0843 0.0843 0.0962 0.0962 0.0875
free energy = -0.175274186017E+04 energy without entropy= -0.175236026894E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 29) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) :-0.8645767E-04 (-0.8111629E-04)
number of electron 1184.9999567 magnetization
augmentation part 61.0534657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4594
2.4881 1.5946 1.5946 0.8047 0.8047 0.6505 0.6505 0.6144 0.6144 0.3464
0.3464 0.2902 0.2119 0.2119 0.1728 0.1728 0.1249 0.1249 0.1363 0.1363
0.1404 0.1146 0.0686 0.0843 0.0843 0.0963 0.0963 0.0875
free energy = -0.175274194663E+04 energy without entropy= -0.175235932856E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 30) ---------------------------------------
eigenvalue-minimisations : 1564
total energy-change (2. order) : 0.1438058E-03 (-0.7364500E-04)
number of electron 1184.9999567 magnetization
augmentation part 61.0519297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4676
2.5203 1.6365 1.6365 0.8826 0.8826 0.6675 0.6675 0.6172 0.6172 0.4421
0.3244 0.3244 0.2724 0.2120 0.2120 0.1749 0.1749 0.1249 0.1249 0.1364
0.1364 0.1417 0.1147 0.0686 0.0843 0.0843 0.0963 0.0963 0.0875
free energy = -0.175274180283E+04 energy without entropy= -0.175235828828E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 31) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) :-0.1632577E-04 (-0.3916602E-04)
number of electron 1184.9999567 magnetization
augmentation part 61.0553865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4759
2.5210 1.9373 1.3589 1.0288 1.0288 0.6907 0.6907 0.6174 0.6174 0.4306
0.4306 0.3008 0.3008 0.2507 0.2122 0.2122 0.1760 0.1760 0.1249 0.1249
0.1364 0.1364 0.1418 0.1147 0.0686 0.0843 0.0843 0.0963 0.0963 0.0875
free energy = -0.175274181915E+04 energy without entropy= -0.175235998524E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 32) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) :-0.4527028E-06 (-0.2549383E-04)
number of electron 1184.9999566 magnetization
augmentation part 61.0529500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4834
2.5229 1.9351 1.5705 1.0664 0.8508 0.8508 0.6670 0.6670 0.6188 0.6188
0.3799 0.3799 0.2965 0.2965 0.2118 0.2118 0.1810 0.1810 0.1810 0.1249
0.1249 0.1364 0.1364 0.1424 0.1147 0.0686 0.0843 0.0843 0.0963 0.0963
0.0875
free energy = -0.175274181961E+04 energy without entropy= -0.175235883212E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 33) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) : 0.1824056E-04 (-0.9063971E-05)
number of electron 1184.9999567 magnetization
augmentation part 61.0533924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4836
2.5267 2.0537 1.5438 1.1029 0.8830 0.8830 0.6879 0.6879 0.6154 0.6154
0.3994 0.3994 0.2988 0.2988 0.2118 0.2118 0.2238 0.1249 0.1249 0.1799
0.1799 0.1753 0.1364 0.1364 0.1422 0.1147 0.0686 0.0843 0.0843 0.0963
0.0963 0.0875
free energy = -0.175274180136E+04 energy without entropy= -0.175235844033E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 34) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) :-0.1802538E-05 (-0.2570865E-05)
number of electron 1184.9999567 magnetization
augmentation part 61.0533924 magnetization
free energy = -0.175274180317E+04 energy without entropy= -0.175235854083E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1310 2 -53.1283 3 -53.9028 4 -55.5317 5 -56.1234
6 -52.7321 7 -54.2899 8 -55.3395 9 -53.3184 10 -56.2012
11 -53.1327 12 -52.9351 13 -53.9445 14 -54.4871 15 -52.8275
16 -53.8868 17 -53.6645 18 -54.8847 19 -52.9572 20 -53.7120
21 -51.7224 22 -52.3521 23 -53.3323 24 -52.1840 25 -51.3097
26 -52.1192 27 -53.5822 28 -52.8125 29 -51.3508 30 -53.3010
31 -51.4651 32 -53.7062 33 -52.3165 34 -51.9791 35 -52.2956
36 -52.6216 37 -53.9016 38 -51.6911 39 -52.8045 40 -52.8270
41 -52.1816 42 -51.3444 43 -52.3873 44 -53.5620 45 -52.6538
46 -51.5266 47 -52.0579 48 -52.1048 49 -53.2385 50 -53.2600
51 -54.7307 52 -53.4222 53 -88.5642 54 -88.2773 55 -88.1488
56 -87.9964 57 -88.1852 58 -87.8939 59 -88.9357 60 -87.5419
61 -89.3636 62 -89.3718 63 -87.6791 64 -88.6429 65 -89.5891
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161 -73.8703 162 -72.8161 163 -75.0330 164 -74.4631 165 -75.7998
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311 -36.0071 312 -36.1422 313 -35.9232 314 -37.4961 315 -36.6219
316 -36.1846 317 -37.1135 318 -37.1039 319 -36.0677 320 -35.6707
321 -36.3113
E-fermi : 1.4734 XC(G=0): -8.6764 alpha+bet : -8.4775
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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171 -7.5088 2.00000
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180 -7.0922 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1456.59551 1456.59551 1456.59551
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Hartree 10891.89814 9670.15192 10407.30909 189.52680 -13.51838 196.75813
E(xc) -5071.48213 -5071.31428 -5072.97026 -1.69760 -1.79871 1.67205
Local -17326.50878-13825.68805-16895.60057 -94.21685 418.08900 -965.05102
n-local -975.42813 -1046.53209 -871.08268 15.95398 -3.25301 15.87661
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Kinetic 20212.79770 20352.84018 20064.76023 17.41229 72.08488 -85.28944
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 80.5499773 102.2672768 88.1943058 9.1079452 7.2929765 7.4140582
in kB 36.9245550 46.8798851 40.4287574 4.1751325 3.3431408 3.3986453
external PRESSURE = 41.4110658 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3495.11
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.235E+02 0.107E+03 0.602E+02 -.795E-13 0.927E-12 0.300E-12 0.235E+02 -.107E+03 -.601E+02 -.549E-01 -.474E-01 -.759E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.45256 0.29481 2.74358 -3.576447 6.879360 -8.804362
3.52113 3.65717 8.66699 0.910559 0.291692 0.088478
11.04775 3.70227 9.00605 -0.407340 -0.776451 0.036158
5.04906 3.98020 8.64906 -5.914126 -4.102824 0.673952
11.42079 7.11559 7.27991 -0.644289 2.916944 3.120877
3.71623 5.96483 12.99005 -0.293281 0.588542 -1.691882
1.04874 10.11794 12.07131 -0.677987 -0.611876 1.247123
3.21818 0.53633 6.26008 -0.256521 0.228482 0.468308
10.44638 14.94293 5.29451 -0.252431 0.299021 -0.057763
2.98684 11.43484 1.11400 2.416055 5.175795 -2.057470
10.68007 3.80258 7.77921 1.952171 -0.308834 2.948865
9.43895 9.96564 1.92366 2.811675 -0.773687 1.681718
9.76677 5.73489 1.67393 -2.249172 0.291854 -0.974295
7.24765 6.93732 12.02130 -1.197989 1.752214 -0.723566
5.32659 14.25010 2.92601 -3.068967 2.505066 -11.685090
4.90972 14.63453 0.91274 -2.735213 3.299886 8.339432
12.41283 5.24615 9.52882 2.090938 2.493179 -1.697668
12.67383 2.73288 5.41888 9.707235 0.285450 -0.930638
1.35044 11.24896 11.31247 1.011012 0.941169 0.184674
9.39530 13.76176 12.58967 1.369765 -1.039707 0.653112
9.29556 0.33696 10.67310 0.331149 -0.191120 0.464569
5.69984 10.68840 5.68580 0.172541 0.372842 -0.196634
6.71743 5.70704 11.75268 -1.005863 -2.714585 -0.479511
7.97220 7.06645 13.17117 1.119885 0.151659 2.030488
11.41393 10.99196 8.30144 0.542164 0.125144 -0.435283
13.11218 0.07568 12.19746 0.817931 -0.396675 -0.090242
1.07848 0.12608 13.59450 0.429877 2.893294 -1.455673
4.72496 12.75521 9.71742 0.163478 0.055386 -0.043064
9.63868 6.65458 4.14682 -0.766664 -1.001003 0.204640
3.62331 2.97415 5.13149 -1.047146 1.707785 1.356831
11.19313 12.00807 1.01656 0.082264 1.028078 -0.610437
4.54209 8.92070 0.44455 -0.551373 -2.462896 0.947584
14.20745 15.31832 1.50469 -0.080045 -0.140268 -0.345273
5.60139 1.72239 1.32170 0.084579 0.623812 -0.074849
15.76902 4.21241 5.89140 0.499197 0.164134 -0.412844
15.06122 3.11169 2.89748 -3.165888 -0.582383 -2.157236
1.38235 5.65063 9.16902 0.547652 3.065533 0.287924
4.22547 7.16848 8.06471 -0.514271 0.414197 0.181334
2.16143 8.24226 10.45703 0.441136 -0.752829 1.146081
4.32155 0.71700 9.31291 0.360935 -0.013290 0.228368
3.62465 1.22449 2.99269 0.540959 -0.310721 -0.178692
14.12471 1.68819 7.96837 -1.173751 -0.522004 -0.417124
2.39949 3.14808 12.25808 -0.139748 -0.089892 0.062158
11.49511 8.71291 6.18529 -0.870947 -0.441923 -2.882678
15.07466 13.48328 8.58508 0.425042 -0.018308 0.120074
0.11139 13.78277 12.59087 -0.070670 -0.249713 0.365490
12.87981 12.06571 11.37121 -1.133958 -0.293520 0.698456
6.91239 10.92824 11.29047 -0.100252 0.310515 0.079621
6.63991 13.00721 0.51678 1.021402 1.704690 1.416852
0.36633 0.08887 6.57051 3.483439 4.418666 6.577046
6.77599 1.06618 11.81011 0.649499 5.180493 -6.814729
6.54405 7.37866 4.69386 0.113994 -0.686786 -1.201001
1.87671 3.16353 8.36558 -0.693429 1.167280 0.464372
15.15973 15.46128 3.10419 -1.538216 -12.526105 -7.739640
10.16337 14.68425 7.06037 0.771996 0.252749 -1.707256
15.18830 2.15212 9.29793 0.410883 -1.901493 -0.405799
1.78956 14.78724 8.15421 -0.584709 -0.255985 -1.750879
0.79949 4.13619 12.56753 3.072834 0.078635 -2.996470
15.58012 5.20786 1.26085 0.408003 0.528478 0.179782
2.03020 9.96274 1.82710 2.959853 5.358865 3.556298
15.45748 5.36656 4.31430 -0.929392 2.376593 -0.805671
4.29373 8.08376 3.49004 -0.464711 2.471594 0.624900
14.73256 6.05253 6.87288 -2.508186 -0.877800 -0.648174
2.98844 7.29665 11.93449 0.282315 1.202907 0.902145
15.49765 9.71094 12.97269 2.626104 -0.938359 -2.100703
1.13881 12.49398 4.64708 -0.146487 -0.673631 -0.779037
15.94688 9.74313 4.06042 0.687404 1.244242 -0.176687
1.81355 9.89216 6.45144 -2.691120 3.562918 1.531241
1.14964 0.53815 10.64030 0.319806 0.396240 -1.639399
3.16819 15.79935 1.75206 2.133640 -1.583149 -1.341968
6.67869 2.84095 0.32810 -0.752340 2.061566 0.643043
7.69597 3.24915 2.72804 6.630539 -3.822956 0.091641
7.56871 0.90881 5.15878 1.213279 -3.105615 1.169745
3.52779 14.17225 10.05350 1.252025 -0.754690 1.162192
4.28313 0.97535 11.19950 2.967316 -2.095904 -1.665452
4.32675 4.93507 0.79814 0.617790 3.411876 -4.649681
5.68532 2.71510 6.20794 0.568411 0.634423 -2.376781
11.18109 9.14083 1.86143 -0.300313 1.069079 -0.376941
12.01538 10.06660 9.83910 -3.839429 -0.863057 -3.191805
4.56442 5.30429 10.56660 -1.824601 -1.457220 1.789528
3.82444 11.89865 12.12035 1.790743 -1.584260 2.616628
7.89855 10.84058 1.67856 3.518485 -1.113965 -0.690212
5.86530 10.76457 3.78378 -0.455072 0.913573 2.924385
5.61629 13.90598 4.36759 0.592214 -1.312598 2.363997
4.62427 7.35822 6.35093 1.288420 -2.425530 0.377196
6.36189 9.62768 12.62388 -0.865162 1.430214 -0.474687
6.21261 8.89226 10.17300 6.569681 -1.556874 0.881884
4.79999 14.39915 12.89152 0.428594 -1.714531 -2.615359
9.55153 1.01827 1.84684 -2.036125 0.288006 1.747240
12.30671 1.75021 12.90322 -4.566511 1.513599 -4.547894
9.29732 0.13835 12.54886 0.598784 -0.680285 2.216080
10.76407 15.26300 3.51931 3.141465 0.039558 4.515993
10.05711 3.68412 6.11095 0.252520 -2.026336 3.507314
12.28928 14.62324 8.95507 1.865696 2.332657 -0.604250
13.80065 11.83628 9.80806 -0.882074 -0.253421 1.247213
11.87574 4.06770 10.70043 0.665938 -1.848455 2.402286
11.57110 6.56336 12.33219 2.748045 -0.034358 -1.242825
14.07909 9.47025 1.88504 -0.826479 0.722025 -1.363673
8.82284 4.84775 4.75378 2.091871 3.667659 -0.805604
13.36065 6.67010 2.42917 1.522362 -0.491984 -0.761668
12.67624 4.86527 7.62927 -0.587007 1.930650 -0.326860
1.02177 8.43303 8.61418 -1.660210 0.562210 2.430315
9.92966 6.27403 9.18869 -2.886696 -3.060083 -2.320577
14.58334 6.92136 12.72745 -1.583179 -0.358442 0.824014
10.08383 8.59700 10.63754 4.443843 -1.713795 -4.189843
15.59233 13.05468 0.71340 -1.864945 0.510364 -5.199523
11.05875 11.51434 2.78868 -0.299813 -0.476899 -0.774902
14.68626 13.92913 6.72952 -2.588264 -0.509296 2.863084
0.49936 5.27601 11.59384 0.247844 0.720182 -0.519670
1.38897 9.07997 0.93028 -5.158248 -5.203180 -5.355084
-0.04049 3.89019 0.20156 -1.096570 0.596763 3.768229
14.06540 6.54741 3.92938 2.124224 -1.402498 -0.313810
4.52705 1.95617 5.07086 0.223275 -1.846898 0.584763
5.71303 3.25041 9.33693 3.222361 -2.465162 3.687825
6.89593 1.33330 10.37645 -0.906832 -1.316560 6.494638
9.14533 5.34197 10.17072 -0.207434 -0.749203 0.738067
11.13832 1.27796 11.82504 1.022776 1.368272 1.817803
4.93216 10.14677 0.07322 2.006361 1.401022 -0.957074
2.43073 9.99922 3.27972 3.038565 -0.881551 2.019077
0.59028 8.47538 3.39111 0.269392 -0.549529 -0.474159
5.76144 3.66683 4.79463 0.122377 3.160902 2.198229
0.32016 9.77737 5.65372 -0.155454 -0.495784 0.314677
4.79389 6.87306 2.69317 -0.937112 0.229836 -1.749405
4.08093 15.83436 6.03207 0.549144 -1.607152 0.177825
5.34003 4.79476 7.86677 2.947111 5.069300 -5.185360
3.00724 10.29330 5.54835 0.571360 0.527994 0.493678
3.87880 7.90509 5.07992 -0.866109 1.014407 -2.145803
0.98192 4.37427 9.07573 -0.796225 0.045344 0.338744
4.59272 6.85595 10.45594 -0.951417 -0.049214 1.266616
2.36984 8.82906 12.73540 -0.154244 -1.302487 -1.583795
5.82111 13.76007 5.80714 0.893905 -0.662768 4.976450
5.03516 15.08126 11.42255 0.206062 0.445913 -0.305156
0.49699 11.38438 3.55715 -1.010613 -0.720880 2.324129
15.08825 0.65769 3.73504 -1.187755 11.176593 8.276921
7.43149 15.54007 1.43547 0.647024 -0.179695 -2.396874
2.09650 13.73259 9.32675 0.548936 -1.140911 2.131870
6.30732 7.40625 6.07482 -1.437886 -0.026544 0.762993
1.50382 0.26849 8.75382 1.631786 -0.710741 1.132278
3.84407 10.53220 11.58729 0.226231 -1.865230 -1.278435
3.41457 13.34515 12.22707 -0.609761 5.983248 -1.282881
-0.00734 3.20500 3.74645 2.526803 -0.332790 2.166967
15.68405 0.25159 10.15484 -1.153249 1.573912 0.335343
7.92861 3.79874 0.41480 0.788847 0.351855 -0.685499
13.53071 2.00665 0.05114 3.225839 0.738154 3.437510
8.77025 6.01752 7.89096 1.033005 -0.326857 2.078745
10.18866 6.37573 11.78875 -1.468169 -1.609737 1.453842
3.51511 4.68166 1.95733 -4.152093 -1.893287 5.155418
7.25757 2.34791 4.73669 0.079916 -0.095786 -1.286302
2.89045 5.40570 5.89225 0.804700 0.699526 0.909584
12.17162 11.30757 3.84878 -0.918770 0.068587 0.305594
8.43308 4.06264 6.19695 -0.600411 0.345840 -0.853943
10.26220 7.38754 8.04816 4.198232 1.326005 -2.576068
11.16650 15.36072 8.20628 -3.259829 1.331365 -2.138109
8.97378 3.60587 3.70128 -0.428629 1.181460 -1.713611
12.67552 6.64678 13.41032 1.867097 1.660390 0.728936
4.98107 9.68438 3.04003 0.125865 -1.781766 0.092920
8.56627 11.26056 13.11052 -0.366563 -0.486061 2.234372
5.51361 4.19571 0.16634 2.332396 -3.107097 -1.575963
7.17860 11.44841 3.05654 -0.201842 -1.061733 -0.982948
8.90766 6.53791 1.65797 2.299826 -1.337061 0.606556
13.53104 9.77378 9.85165 0.884844 0.749352 -0.138720
7.64369 8.86026 9.79496 2.290147 -1.154771 -2.267948
12.25345 7.99642 2.36255 -3.567640 3.247193 1.219972
11.53501 7.74277 10.29587 -0.964331 1.133826 1.391996
8.19286 0.60196 8.60390 -0.518598 0.704505 -1.330316
9.85585 9.68528 9.60273 1.631066 2.533173 -1.293073
3.63740 12.46595 0.64897 -3.862241 -6.941267 3.251996
8.08943 1.86407 1.74948 -0.895198 0.914361 2.579765
12.53180 10.06821 1.19568 0.912642 -3.375037 1.632711
6.55368 4.15949 2.76093 -4.119471 3.378687 -0.880575
7.86991 15.41394 13.37940 0.339905 0.809422 1.619168
4.81840 9.06296 10.27764 -8.197971 2.077390 -0.688147
12.33021 13.15348 9.10713 -0.339801 -6.838276 -0.148528
3.25244 0.47134 12.20478 -1.102992 -0.150256 1.967900
1.34529 15.08651 0.68272 1.971823 -1.253757 1.952374
5.78592 12.94437 13.06739 -1.325609 -0.439044 -2.552373
9.63333 15.49041 2.54535 -3.241628 0.132375 -2.174341
10.49636 1.95859 2.59485 2.169197 0.403894 1.516465
0.75450 1.20535 2.17488 2.677857 -2.828363 2.477013
9.96771 0.84860 0.36450 0.322446 -1.233182 -5.582948
13.25692 14.52222 6.53726 0.214663 -0.061599 0.375650
10.57777 4.97796 5.44779 -0.063145 0.947085 -1.639259
13.95770 2.68352 5.23650 -10.308732 -1.035546 0.712007
10.51446 2.31914 5.56635 -0.493139 -3.470142 -0.404098
12.25746 15.15440 3.15204 0.409326 -0.470723 0.335428
14.09933 2.34201 10.39459 0.024264 2.100718 1.779836
1.79627 15.68814 3.67089 0.948293 -5.512353 8.526443
12.17650 3.78530 12.36163 -1.352327 -0.525995 -3.260100
12.05301 8.67443 7.40685 1.212740 -2.917339 1.910892
13.97750 5.79727 11.62402 0.186389 1.391823 -1.694599
0.27537 5.32967 2.76394 0.167368 1.231701 0.322713
14.34789 7.92052 1.57700 -0.232979 -1.716957 0.045859
14.55054 8.56666 12.30372 0.656343 -1.889518 0.557042
14.02648 5.29189 1.65648 -0.477357 0.335475 -1.206249
15.57952 6.93885 5.90027 1.330911 0.070288 -0.832706
11.87261 6.05415 2.34734 -0.788942 -1.680745 0.425273
14.40034 9.82114 3.41055 -0.094854 0.750999 0.701785
14.02239 6.36160 10.16541 -1.409623 -1.855924 0.480178
9.03801 13.69777 7.45079 -0.630782 -0.905490 0.394426
2.14642 8.68411 7.60394 1.209847 -0.400010 -3.033309
13.48101 5.29693 5.67211 -1.141882 0.785350 4.021853
15.78256 6.48392 0.15464 -0.855498 -0.076582 -0.599709
9.24502 8.62777 11.77745 -4.428463 0.492608 8.278057
0.06883 9.40179 9.31990 -1.256877 -0.415283 -0.442794
8.49979 14.19437 11.76273 -1.395433 0.279268 -1.402331
15.15301 10.19318 0.75027 -1.583930 0.267777 2.256747
0.47069 13.15406 1.88851 3.083569 0.647689 4.290733
7.90753 0.43575 7.36015 0.422094 -0.579280 -0.209531
9.82835 11.79228 6.37940 -0.034452 0.702479 -0.046728
0.45823 2.46260 7.90573 0.986663 -0.363248 1.864370
7.16524 10.59170 0.19328 1.445375 -0.917341 -0.240744
1.24289 11.07474 7.59194 1.169750 -0.757207 -1.467592
15.83804 13.63191 5.74046 1.069162 -1.877999 -2.589497
14.17739 12.49103 0.58823 -1.661750 -0.386045 -0.225972
15.15498 11.40994 10.52076 1.062582 1.038799 -0.409043
13.45637 15.14899 9.75726 0.991920 2.482118 1.208416
1.93215 12.07170 11.85888 -0.812059 -0.578156 -0.310992
1.69555 11.18456 10.25074 -0.015699 -0.221617 0.335424
0.28988 11.86653 11.13479 0.109136 -1.290839 -0.351684
10.20457 14.62987 12.91139 0.314551 0.130418 -0.054667
9.03724 13.44930 13.58609 0.461125 0.305025 0.128936
10.05517 12.97249 12.19028 0.365738 -0.118779 -0.176936
8.55074 15.70922 10.19818 -0.175540 -0.038652 0.302332
9.18615 1.38209 10.35632 0.120242 -0.052613 0.197518
10.29548 -0.00297 10.39539 0.015514 -0.036990 -0.036189
5.54772 9.64309 6.05905 0.319198 0.583921 -0.630594
6.54938 11.14339 6.21237 0.130366 0.094733 -0.199652
4.74084 11.21306 5.94083 0.556053 -0.258120 -0.310220
5.66952 5.68197 12.34066 0.969007 0.344638 -0.339278
6.51267 5.32309 10.69499 0.593715 0.356301 0.341659
7.25274 4.84738 12.27135 0.138211 0.615874 -0.268108
8.10925 8.04568 13.60275 0.051045 0.375212 0.189516
7.58000 6.34949 0.27993 -0.176201 -0.221345 -0.206693
9.05113 6.71087 13.02141 -1.126903 -0.124672 -0.376489
12.22834 11.19246 7.58912 -0.166928 0.204114 -0.041108
10.72617 10.21439 7.97905 0.202647 0.091228 -0.372498
10.82563 11.85164 8.54962 -0.236827 0.420383 0.075522
13.76526 0.58305 11.48954 0.091576 0.012024 -0.225242
13.57769 15.67860 13.06800 0.265063 -0.501003 0.421494
12.33119 15.53629 11.76220 -0.556667 -0.968537 -0.447322
1.49805 0.03537 12.51821 -0.432436 0.015838 0.403002
0.04923 0.53292 13.49780 -0.142264 -0.283260 0.378693
1.71993 0.94455 0.35154 -0.219240 0.764655 -0.735997
5.38745 12.89027 8.83142 -0.268004 0.191587 0.208360
5.41183 12.69950 10.60084 -0.137156 0.053038 -0.660105
4.15476 11.81313 9.57988 0.189958 0.221090 -0.132049
9.10084 7.32021 3.48249 -0.215918 0.281777 0.324186
9.95757 7.10666 5.08334 -0.393079 -0.010568 0.015073
10.56708 6.21050 3.65510 -1.018065 0.462010 0.401911
3.85264 3.44672 6.16115 -1.134381 0.742103 -0.414427
3.67483 3.79349 4.38086 -0.107598 -0.342527 -0.085776
2.56537 2.60590 5.24158 -0.056250 0.057099 0.027580
11.27644 13.05830 0.85248 -0.152101 1.146276 -0.311787
12.16251 11.51233 0.71104 -0.713747 1.476044 0.328051
10.40052 11.48546 0.45284 -0.027676 0.676021 0.154414
3.70812 8.85774 1.19520 0.438053 0.155920 -0.387422
4.15812 8.35913 13.21716 0.193340 -0.200009 0.259928
5.39163 8.36027 0.85201 0.037088 -0.589977 0.358388
13.64286 0.24785 1.54949 0.051220 0.174469 0.086591
14.85827 15.33347 0.61832 0.188649 -0.014865 0.368039
13.52247 14.46537 1.47656 0.208247 -0.035434 0.119338
6.05799 0.80219 1.69480 -0.035574 -0.100898 -0.494888
4.58231 1.60166 0.95178 0.231020 0.159973 -0.496726
5.56400 2.46390 2.18668 -0.153425 -0.508673 -0.846896
0.46563 4.70970 6.55110 0.778386 0.162844 0.067148
14.78029 3.98817 6.34011 0.879782 0.130494 -0.153511
0.10013 3.21170 5.56386 0.431598 0.313378 0.438070
14.40541 4.07254 2.78182 -0.116030 -1.159757 0.355998
15.43898 2.91916 1.87953 -0.336474 -0.190981 -0.312446
14.24344 2.35135 3.06735 0.352863 -0.096061 0.100694
1.73701 6.03219 8.16881 -0.065130 -0.364789 0.132609
0.55950 6.39724 9.53186 0.397763 -1.323215 -0.270479
2.22798 5.85825 9.89700 -0.608651 -0.507707 -0.503576
1.51538 15.69274 5.11351 -0.103590 0.637441 -1.486680
0.89880 1.35202 5.61157 -0.537617 -0.374541 0.444606
15.92994 15.88815 5.76170 -3.554850 -0.973830 -6.939425
4.79148 6.31240 8.43016 0.353837 0.705185 -0.733211
4.35005 8.00371 8.75515 0.195441 0.359957 -0.490066
3.18895 6.83966 8.10736 0.249800 -0.064689 -0.294798
2.46229 9.21373 10.86609 -0.058021 -0.015215 -1.107880
2.74893 7.98839 9.61134 0.631056 -0.741133 -1.147884
1.12815 8.04826 10.66169 -0.683293 -0.378552 0.114280
5.15743 0.02969 9.09642 0.142146 0.295010 0.192692
3.34298 0.26436 9.02923 0.433314 0.624096 0.284486
4.45266 1.63555 8.73321 0.089037 -0.005481 -0.083893
4.46436 0.79059 3.59488 -0.426680 -0.008804 -0.842104
3.93614 2.15919 2.54558 -0.360726 0.170906 0.051637
2.85440 1.45724 3.71732 -0.196821 0.047480 -0.250154
13.29115 2.39124 7.98076 -0.462913 -0.005557 -0.219224
14.61768 1.66570 7.03112 -0.475255 0.122769 -1.105682
13.79102 0.71368 8.33461 -0.465286 -0.247993 -0.201162
2.41600 2.14347 12.70560 -0.232958 0.395356 -0.053236
2.62804 3.03016 11.15174 -0.568975 0.281416 0.766389
3.29673 3.68958 12.65914 -0.861173 -0.044770 -0.080699
11.28582 9.70351 5.70080 -0.054774 0.080902 0.476799
12.11239 8.10645 5.50926 0.028378 0.194271 -0.862157
10.46585 8.21140 6.26735 0.043003 0.616621 -0.852016
15.58097 14.32117 9.18847 -0.367782 -0.844373 -0.721490
14.10016 13.58959 9.24646 1.267699 0.492259 -0.810786
15.62821 12.53972 8.72843 0.625425 0.212879 -0.594656
15.57117 13.39157 11.72097 -0.039577 -0.133340 0.404936
15.91745 14.86971 12.59297 -0.320267 -0.653350 -0.134728
1.20242 13.68705 12.44933 -0.428054 0.115725 -0.027290
11.97327 11.40422 11.47067 -0.121607 0.397225 0.374354
12.56692 13.10128 11.46561 -0.232853 0.176450 0.335656
13.61961 11.76922 12.11621 -0.467096 0.071173 0.556615
6.35369 11.01581 10.34407 0.009432 -0.045819 0.069696
6.73095 11.85415 11.89461 0.123817 -0.434139 -0.679894
7.98590 10.82345 11.09233 -0.323163 -0.153056 -0.045525
6.85197 14.12295 0.66100 0.071485 -0.858816 0.742330
6.22878 12.66015 1.45818 -0.584985 -0.037888 0.021160
7.68090 12.63226 0.37223 -0.388124 0.104185 -0.538824
15.66477 0.75866 7.31179 2.048989 -2.049809 -2.012487
0.35695 14.91735 6.79027 1.280775 0.764144 0.617935
1.59898 0.38189 6.90628 -2.645381 -0.024636 -1.348997
7.56527 1.92293 12.47708 -1.540340 -0.743971 -0.596338
5.62550 1.43403 12.26171 0.048097 0.090501 -0.611871
6.95536 0.14516 12.29689 -0.237643 -1.656384 0.678259
6.89414 8.33052 4.21009 -0.001152 -0.357822 0.664096
7.20804 6.57067 4.30555 0.182020 0.440364 0.780967
5.63617 6.96814 4.19767 0.965910 0.096950 -0.011448
-----------------------------------------------------------------------------------
total drift: -0.066417 0.038847 0.005301
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1752.7418031673 eV
energy without entropy= -1752.3585408261 energy(sigma->0) = -1752.61404905
d Force = 0.2512627E+02[-0.679E+00, 0.509E+02] d Energy = 0.2323749E+02 0.189E+01
d Force = 0.2983261E+03[ 0.174E+03, 0.422E+03] d Ewald = 0.2995979E+03-0.127E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 1514
total energy-change (2. order) : 0.1027532E+03 (-0.1690325E+04)
number of electron 1184.9999845 magnetization
augmentation part 61.7403728 magnetization
free energy = -0.164998857012E+04 energy without entropy= -0.165004441259E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) :-0.1671487E+03 (-0.1385939E+03)
number of electron 1184.9999790 magnetization
augmentation part 65.1623064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5204
0.5204
free energy = -0.181713730566E+04 energy without entropy= -0.181703090667E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 2060
total energy-change (2. order) : 0.6303336E+02 (-0.1136666E+02)
number of electron 1184.9999834 magnetization
augmentation part 65.8033013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4789
0.4789 0.4789
free energy = -0.175410394589E+04 energy without entropy= -0.175409699507E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) : 0.2304445E+02 (-0.7380129E+01)
number of electron 1184.9999784 magnetization
augmentation part 62.6378588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4576
0.5263 0.5263 0.3201
free energy = -0.173105949414E+04 energy without entropy= -0.173096494761E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.2385921E+01 (-0.4777110E+01)
number of electron 1184.9999803 magnetization
augmentation part 63.1206532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5305
0.8061 0.8061 0.2945 0.2151
free energy = -0.172867357330E+04 energy without entropy= -0.172849092025E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) :-0.1184026E+02 (-0.4849414E+01)
number of electron 1184.9999888 magnetization
augmentation part 62.0850908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5403
0.9916 0.9916 0.2730 0.2730 0.1723
free energy = -0.174051383182E+04 energy without entropy= -0.174052742297E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 1988
total energy-change (2. order) : 0.1435041E+02 (-0.2225781E+01)
number of electron 1184.9999847 magnetization
augmentation part 63.0277797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5123
1.0158 1.0158 0.3966 0.2440 0.2440 0.1580
free energy = -0.172616342144E+04 energy without entropy= -0.172600412166E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 2012
total energy-change (2. order) : 0.3746549E+01 (-0.2085777E+01)
number of electron 1184.9999820 magnetization
augmentation part 62.3819729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4856
1.1086 0.9387 0.3872 0.3872 0.2197 0.2197 0.1381
free energy = -0.172241687239E+04 energy without entropy= -0.172229418864E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) : 0.9268928E+00 (-0.1066626E+01)
number of electron 1184.9999863 magnetization
augmentation part 61.9346609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5041
1.3100 0.8107 0.8107 0.3151 0.3151 0.1749 0.1749 0.1213
free energy = -0.172148997964E+04 energy without entropy= -0.172120581287E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3073132E+00 (-0.1355994E+01)
number of electron 1184.9999769 magnetization
augmentation part 62.3186761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5039
1.5048 0.9086 0.8526 0.2995 0.2995 0.2001 0.2001 0.1381 0.1313
free energy = -0.172179729283E+04 energy without entropy= -0.172166692667E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) : 0.5658240E-01 (-0.7714358E+00)
number of electron 1184.9999811 magnetization
augmentation part 62.0212965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4891
1.6232 1.0170 0.5497 0.5497 0.2950 0.2950 0.1671 0.1440 0.1440 0.1066
free energy = -0.172174071043E+04 energy without entropy= -0.172155081153E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) : 0.2487160E+01 (-0.5684777E+00)
number of electron 1184.9999811 magnetization
augmentation part 62.4204501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4695
1.6379 1.0780 0.5395 0.5093 0.3304 0.3304 0.2060 0.1601 0.1373 0.1373
0.0989
free energy = -0.171925355081E+04 energy without entropy= -0.171912197548E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) : 0.6492881E+00 (-0.3417680E+00)
number of electron 1184.9999822 magnetization
augmentation part 62.3136443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4612
1.6905 1.1029 0.6468 0.4340 0.4340 0.2661 0.2661 0.1608 0.1608 0.1606
0.1150 0.0966
free energy = -0.171860426272E+04 energy without entropy= -0.171830933818E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.3522689E-01 (-0.4310445E+00)
number of electron 1184.9999811 magnetization
augmentation part 62.2711816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4519
1.6876 1.1660 0.5788 0.4806 0.4806 0.2824 0.2824 0.2990 0.1457 0.1457
0.1299 0.0979 0.0979
free energy = -0.171863948961E+04 energy without entropy= -0.171852956735E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.4524174E+00 (-0.1772700E+00)
number of electron 1184.9999802 magnetization
augmentation part 62.1781930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4519
1.6605 1.2593 0.6999 0.5295 0.5295 0.2919 0.2919 0.2504 0.2228 0.1455
0.1261 0.1261 0.1065 0.0863
free energy = -0.171818707219E+04 energy without entropy= -0.171800290917E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 2020
total energy-change (2. order) : 0.1496209E+00 (-0.1176300E+00)
number of electron 1184.9999824 magnetization
augmentation part 62.1052627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4670
1.7999 1.2708 0.6936 0.6604 0.6604 0.3950 0.2803 0.2803 0.2429 0.1385
0.1385 0.1434 0.1086 0.1086 0.0840
free energy = -0.171803745124E+04 energy without entropy= -0.171764362123E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
eigenvalue-minimisations : 1996
total energy-change (2. order) :-0.7055630E-01 (-0.2094134E+00)
number of electron 1184.9999799 magnetization
augmentation part 62.2461842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4594
1.9195 1.2393 0.6972 0.6972 0.6951 0.3875 0.3055 0.3055 0.2059 0.2042
0.1508 0.1318 0.1318 0.0983 0.0983 0.0832
free energy = -0.171810800754E+04 energy without entropy= -0.171779385761E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 18) ---------------------------------------
eigenvalue-minimisations : 1996
total energy-change (2. order) : 0.3423436E+00 (-0.7684909E-01)
number of electron 1184.9999819 magnetization
augmentation part 62.2155947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4622
2.0188 1.1547 0.7791 0.7791 0.7737 0.3041 0.3041 0.3268 0.3268 0.1986
0.1986 0.1335 0.1335 0.1417 0.1010 0.1010 0.0827
free energy = -0.171776566398E+04 energy without entropy= -0.171743799128E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 19) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) : 0.3330457E-02 (-0.5330869E-01)
number of electron 1184.9999800 magnetization
augmentation part 62.1677906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4449
2.0260 1.1075 0.7876 0.7876 0.8276 0.3136 0.3136 0.3160 0.3160 0.2111
0.2111 0.1359 0.1359 0.1410 0.1054 0.1054 0.0840 0.0840
free energy = -0.171776233353E+04 energy without entropy= -0.171739212787E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 20) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) : 0.4251225E-01 (-0.1559599E-01)
number of electron 1184.9999812 magnetization
augmentation part 62.2120675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4788
2.1469 1.1390 1.1390 0.9455 0.6061 0.6061 0.3712 0.3712 0.2937 0.2937
0.1891 0.1891 0.1332 0.1332 0.1398 0.1159 0.1004 0.1004 0.0830
free energy = -0.171771982127E+04 energy without entropy= -0.171734848594E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 21) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.5486630E-01 (-0.2858260E-01)
number of electron 1184.9999821 magnetization
augmentation part 62.1537765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4762
2.1857 1.1844 1.1844 0.8778 0.6836 0.6836 0.3959 0.3959 0.2901 0.2901
0.1995 0.1995 0.1746 0.1336 0.1336 0.1377 0.1017 0.1017 0.0849 0.0849
free energy = -0.171777468758E+04 energy without entropy= -0.171739738924E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 22) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) : 0.2892348E-01 (-0.3192374E-01)
number of electron 1184.9999809 magnetization
augmentation part 62.1695767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4734
2.2367 1.2587 1.2587 0.7742 0.7427 0.7427 0.4000 0.4000 0.3000 0.3000
0.2441 0.2191 0.1798 0.1338 0.1338 0.1388 0.0832 0.0993 0.0993 0.0984
0.0984
free energy = -0.171774576410E+04 energy without entropy= -0.171735021768E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 23) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) : 0.4239498E-01 (-0.2889984E-01)
number of electron 1184.9999814 magnetization
augmentation part 62.1314986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4860
2.2550 1.3688 1.3688 0.9493 0.7707 0.7707 0.3910 0.3910 0.3485 0.3080
0.3080 0.2056 0.2056 0.1714 0.1338 0.1338 0.1380 0.1014 0.1014 0.1035
0.0833 0.0833
free energy = -0.171770336913E+04 energy without entropy= -0.171732459621E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 24) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) :-0.9998333E-02 (-0.1352936E-01)
number of electron 1184.9999821 magnetization
augmentation part 62.1320531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4831
2.2537 1.4342 1.4342 0.9917 0.7681 0.7681 0.4101 0.4101 0.3692 0.3009
0.3009 0.2856 0.1961 0.1961 0.1339 0.1339 0.1301 0.1301 0.1017 0.1017
0.0946 0.0837 0.0837
free energy = -0.171771336746E+04 energy without entropy= -0.171731479901E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 25) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) : 0.1101254E-01 (-0.8802374E-02)
number of electron 1184.9999820 magnetization
augmentation part 62.1763437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4840
2.3301 1.2882 1.2882 1.1913 0.8049 0.8049 0.5386 0.4295 0.4295 0.3371
0.3010 0.3010 0.2071 0.2071 0.1686 0.1338 0.1338 0.1360 0.1187 0.1020
0.1020 0.0948 0.0835 0.0835
free energy = -0.171770235492E+04 energy without entropy= -0.171732919490E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 26) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) :-0.1139671E-02 (-0.4425879E-02)
number of electron 1184.9999821 magnetization
augmentation part 62.1331932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4852
2.3539 1.3742 1.3742 1.1820 0.7524 0.7524 0.6271 0.6271 0.3533 0.3533
0.3043 0.3043 0.2492 0.1955 0.1955 0.1339 0.1339 0.1487 0.1358 0.1143
0.1016 0.1016 0.0955 0.0835 0.0835
free energy = -0.171770349459E+04 energy without entropy= -0.171729354985E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 27) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) : 0.2782767E-02 (-0.1591080E-02)
number of electron 1184.9999819 magnetization
augmentation part 62.1580217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4805
2.3880 1.4209 1.4209 0.9552 0.7677 0.7677 0.7210 0.7210 0.3456 0.3456
0.3353 0.3017 0.3017 0.2005 0.2005 0.1765 0.1338 0.1338 0.1381 0.1381
0.1145 0.1016 0.1016 0.0954 0.0836 0.0836
free energy = -0.171770071183E+04 energy without entropy= -0.171730492269E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 28) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) : 0.9300621E-03 (-0.1212032E-02)
number of electron 1184.9999819 magnetization
augmentation part 62.1524754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4917
2.4209 1.5245 1.5245 0.8770 0.8770 0.8576 0.8576 0.5480 0.5480 0.3551
0.3551 0.3027 0.3027 0.2520 0.1984 0.1984 0.1655 0.1338 0.1338 0.1322
0.1322 0.1139 0.1017 0.1017 0.0955 0.0835 0.0835
free energy = -0.171769978176E+04 energy without entropy= -0.171730372655E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 29) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.1577371E-03 (-0.3213405E-03)
number of electron 1184.9999818 magnetization
augmentation part 62.1540323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5001
2.4669 1.5510 1.5510 1.0506 1.0506 0.7500 0.7500 0.6600 0.6600 0.3572
0.3413 0.3413 0.3027 0.3027 0.2059 0.2059 0.1842 0.1628 0.1338 0.1338
0.1315 0.1315 0.1130 0.1017 0.1017 0.0955 0.0835 0.0835
free energy = -0.171769993950E+04 energy without entropy= -0.171730348778E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 30) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) : 0.1171137E-03 (-0.2576677E-03)
number of electron 1184.9999819 magnetization
augmentation part 62.1608013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5034
2.5434 1.4884 1.4884 1.1995 1.1995 0.7682 0.7682 0.6598 0.6598 0.3781
0.3564 0.3564 0.3030 0.3030 0.2848 0.2008 0.2008 0.1736 0.1338 0.1338
0.1577 0.1310 0.1310 0.1132 0.1017 0.1017 0.0955 0.0835 0.0835
free energy = -0.171769982239E+04 energy without entropy= -0.171730799336E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 31) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) : 0.1415485E-03 (-0.1792286E-03)
number of electron 1184.9999819 magnetization
augmentation part 62.1523615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5094
2.3857 1.6354 1.6354 1.1028 1.1028 1.1362 0.7330 0.7330 0.5433 0.5433
0.3464 0.3464 0.3284 0.3020 0.3020 0.2641 0.2014 0.2014 0.1714 0.1338
0.1338 0.1577 0.1311 0.1311 0.1132 0.1017 0.1017 0.0955 0.0835 0.0835
free energy = -0.171769968084E+04 energy without entropy= -0.171730014971E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 32) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) : 0.4804024E-04 (-0.9723010E-04)
number of electron 1184.9999819 magnetization
augmentation part 62.1536982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5155
2.5372 1.7309 1.3283 1.3283 1.2969 0.8502 0.8502 0.7387 0.6172 0.6172
0.4218 0.3461 0.3461 0.3029 0.3029 0.3046 0.2188 0.2023 0.2023 0.1338
0.1338 0.1710 0.1567 0.1311 0.1311 0.1132 0.1017 0.1017 0.0955 0.0835
0.0835
free energy = -0.171769963280E+04 energy without entropy= -0.171730474771E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 33) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.2661721E-04 (-0.4049884E-04)
number of electron 1184.9999819 magnetization
augmentation part 62.1551500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5207
2.5867 1.9380 1.4087 1.4087 1.1164 0.9075 0.9075 0.6506 0.6506 0.6178
0.5601 0.3448 0.3448 0.3026 0.3026 0.3158 0.2544 0.2029 0.2029 0.2025
0.1338 0.1338 0.1688 0.1574 0.1311 0.1311 0.1132 0.1017 0.1017 0.0955
0.0835 0.0835
free energy = -0.171769965942E+04 energy without entropy= -0.171730320725E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 34) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.1580469E-04 (-0.2416706E-04)
number of electron 1184.9999819 magnetization
augmentation part 62.1540268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5201
2.5559 2.1437 1.2777 1.2777 1.0620 1.0620 0.8604 0.7318 0.7318 0.6313
0.6313 0.3465 0.3465 0.3028 0.3028 0.3307 0.3307 0.2314 0.2030 0.2030
0.1338 0.1338 0.1753 0.1582 0.1582 0.1311 0.1311 0.1132 0.1017 0.1017
0.0955 0.0835 0.0835
free energy = -0.171769964361E+04 energy without entropy= -0.171730237589E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 35) ---------------------------------------
eigenvalue-minimisations : 1148
total energy-change (2. order) : 0.9430878E-05 (-0.1540296E-04)
number of electron 1184.9999819 magnetization
augmentation part 62.1548515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5207
2.5028 2.2267 1.4427 1.2524 1.1216 1.1216 0.8068 0.8068 0.6987 0.6987
0.4909 0.4909 0.3421 0.3421 0.3026 0.3026 0.3313 0.2443 0.2025 0.2025
0.1338 0.1338 0.1795 0.1639 0.1639 0.1566 0.1311 0.1311 0.1132 0.1017
0.1017 0.0955 0.0835 0.0835
free energy = -0.171769963418E+04 energy without entropy= -0.171730367161E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 36) ---------------------------------------
eigenvalue-minimisations : 940
total energy-change (2. order) : 0.1258741E-07 (-0.6770005E-05)
number of electron 1184.9999819 magnetization
augmentation part 62.1548515 magnetization
free energy = -0.171769963417E+04 energy without entropy= -0.171730332124E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -56.2575 2 -52.6477 3 -53.5502 4 -55.0973 5 -57.0662
6 -52.6130 7 -53.8878 8 -54.9949 9 -52.8359 10 -59.8067
11 -52.9547 12 -52.8594 13 -53.3587 14 -54.5061 15 -53.9745
16 -53.8603 17 -53.7792 18 -59.8789 19 -52.8156 20 -53.9060
21 -51.7511 22 -51.7631 23 -53.0470 24 -52.1152 25 -51.3485
26 -52.6833 27 -53.4442 28 -52.6750 29 -50.6785 30 -52.8802
31 -51.8545 32 -54.2451 33 -52.4888 34 -51.8782 35 -52.5054
36 -52.0772 37 -53.5203 38 -51.0500 39 -52.4543 40 -52.3187
41 -52.0466 42 -51.6228 43 -52.2935 44 -53.7334 45 -52.4207
46 -51.9290 47 -51.8536 48 -52.5473 49 -54.0004 50 -53.2751
51 -54.6269 52 -52.7174 53 -87.9291 54 -89.1371 55 -88.1293
56 -88.0016 57 -88.3303 58 -87.9994 59 -88.3896 60 -89.1050
61 -89.1305 62 -88.6804 63 -87.7963 64 -88.3560 65 -89.3245
66 -87.8944 67 -87.1408 68 -85.5291 69 -88.1081 70 -89.0324
71 -88.1737 72 -88.0238 73 -88.1859 74 -89.2802 75 -88.9128
76 -88.1658 77 -87.7684 78 -89.0896 79 -88.9354 80 -88.3149
81 -89.7519 82 -90.7307 83 -89.1530 84 -88.2935 85 -88.2075
86 -89.4398 87 -87.8393 88 -90.2453 89 -87.6989 90 -87.5703
91 -88.5721 92 -87.5008 93 -86.9409 94 -87.9247 95 -88.7085
96 -89.1605 97 -89.1686 98 -87.9972 99 -87.3619 100 -87.5162
101 -89.3145 102 -87.9719 103 -87.6500 104 -89.9000 105 -87.9571
106 -86.8534 107 -88.1627 108 -87.9367 109 -72.3713 110 -73.8016
111 -74.7572 112 -73.2024 113 -73.9622 114 -73.4540 115 -73.2411
116 -72.9521 117 -73.5508 118 -75.8039 119 -74.0933 120 -71.7293
121 -72.4123 122 -73.2584 123 -72.3412 124 -76.7716 125 -73.0931
126 -71.5789 127 -74.9201 128 -74.8977 129 -73.4397 130 -73.7839
131 -73.1633 132 -75.2622 133 -74.0863 134 -72.9316 135 -73.9032
136 -74.9968 137 -74.1079 138 -74.8243 139 -73.8648 140 -77.6223
141 -72.9116 142 -73.8576 143 -72.6694 144 -72.7523 145 -72.4062
146 -73.7302 147 -72.0398 148 -74.1113 149 -72.3319 150 -72.9329
151 -73.3318 152 -78.4704 153 -76.0332 154 -74.1398 155 -75.2136
156 -75.1818 157 -75.1639 158 -75.1423 159 -76.5974 160 -76.4135
161 -73.7790 162 -73.0710 163 -74.4024 164 -75.7740 165 -75.3841
166 -74.3799 167 -82.6507 168 -75.0900 169 -74.7689 170 -72.4000
171 -74.6668 172 -72.8429 173 -72.9330 174 -73.5755 175 -74.6155
176 -76.9650 177 -74.5719 178 -71.2965 179 -76.9601 180 -74.3567
181 -73.0006 182 -72.7554 183 -82.5878 184 -71.8378 185 -72.5209
186 -72.3079 187 -74.3498 188 -73.7819 189 -75.5960 190 -76.5472
191 -73.7979 192 -73.3851 193 -75.6503 194 -73.4201 195 -73.0597
196 -73.0524 197 -73.7290 198 -75.5789 199 -73.0480 200 -74.0900
201 -73.9543 202 -74.6043 203 -72.0195 204 -72.4150 205 -72.7655
206 -74.6406 207 -72.8762 208 -76.0713 209 -72.9518 210 -73.8465
211 -78.2202 212 -71.4700 213 -74.1766 214 -71.8246 215 -73.2740
216 -72.4870 217 -37.2191 218 -35.5423 219 -36.0803 220 -36.4306
221 -36.0712 222 -36.1109 223 -34.6654 224 -34.9130 225 -35.4013
226 -35.3367 227 -35.1114 228 -35.0486 229 -36.7428 230 -36.7133
231 -35.9336 232 -36.2712 233 -35.7594 234 -35.7665 235 -35.0419
236 -35.5491 237 -34.9021 238 -35.4106 239 -35.9756 240 -35.8448
241 -36.1424 242 -36.3360 243 -36.7040 244 -36.1232 245 -36.8459
246 -35.9889 247 -34.1241 248 -34.4857 249 -33.9663 250 -35.6969
251 -34.4449 252 -35.1881 253 -35.7711 254 -35.6472 255 -35.7942
256 -37.5055 257 -37.2070 258 -36.7988 259 -35.9819 260 -36.9457
261 -36.1641 262 -35.2334 263 -35.7569 264 -35.9523 265 -35.8754
266 -36.5546 267 -35.7062 268 -35.2749 269 -35.3414 270 -35.1444
271 -36.0636 272 -35.9983 273 -36.0276 274 -37.2310 275 -36.0614
276 -36.8018 277 -35.2277 278 -35.1718 279 -35.4834 280 -35.8596
281 -36.8134 282 -36.5480 283 -35.9517 284 -36.4331 285 -35.9146
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724 7.5070 0.00000
725 7.5245 0.00000
726 7.5452 0.00000
727 7.5609 0.00000
728 7.5857 0.00000
729 7.6144 0.00000
730 7.6430 0.00000
731 7.6507 0.00000
732 7.6965 0.00000
733 7.7218 0.00000
734 7.7470 0.00000
735 7.7751 0.00000
736 7.8075 0.00000
737 7.8489 0.00000
738 7.8688 0.00000
739 7.9068 0.00000
740 7.9268 0.00000
741 7.9539 0.00000
742 7.9753 0.00000
743 8.0176 0.00000
744 8.0552 0.00000
745 8.0757 0.00000
746 8.0996 0.00000
747 8.1295 0.00000
748 8.1907 0.00000
749 8.2117 0.00000
750 8.2304 0.00000
751 8.2625 0.00000
752 8.2985 0.00000
753 8.3295 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.112 13.445 0.018 -0.002 -0.016 -0.069 0.010 0.059
13.445 17.875 0.024 -0.002 -0.022 -0.091 0.013 0.078
0.018 0.024 -4.261 0.014 0.029 8.319 -0.024 -0.046
-0.002 -0.002 0.014 -4.221 -0.011 -0.024 8.254 0.019
-0.016 -0.022 0.029 -0.011 -4.242 -0.046 0.019 8.288
-0.069 -0.091 8.319 -0.024 -0.046 -18.374 0.040 0.072
0.010 0.013 -0.024 8.254 0.019 0.040 -18.268 -0.033
0.059 0.078 -0.046 0.019 8.288 0.072 -0.033 -18.322
total augmentation occupancy for first ion, spin component: 1
10.810 -5.495 2.063 -0.544 -1.532 0.331 -0.085 -0.247
-5.495 3.113 -1.321 0.280 1.015 -0.199 0.050 0.150
2.063 -1.321 1.921 -0.169 -0.594 0.180 -0.030 -0.066
-0.544 0.280 -0.169 1.327 0.082 -0.031 0.113 0.017
-1.532 1.015 -0.594 0.082 1.685 -0.066 0.017 0.147
0.331 -0.199 0.180 -0.031 -0.066 0.024 -0.006 -0.012
-0.085 0.050 -0.030 0.113 0.017 -0.006 0.011 0.004
-0.247 0.150 -0.066 0.017 0.147 -0.012 0.004 0.017
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1456.59551 1456.59551 1456.59551
Ewald -9352.29482-11981.27297 -9465.51416 -60.62277 -356.06785 523.18777
Hartree 10652.77106 9530.43024 10466.71069 293.66274 -115.41382 140.96423
E(xc) -5085.02385 -5084.49076 -5085.85776 -0.78756 -2.56819 -0.20154
Local -16976.55503-13481.62808-16867.82040 -298.64208 467.77639 -692.86153
n-local -1022.81623 -1105.27472 -921.65074 1.04857 15.32127 36.97775
augment 379.20961 388.99001 370.48319 2.66639 -0.74281 0.14433
Kinetic 20282.44470 20436.65327 20123.62133 26.99445 23.02987 -59.66688
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 334.3309476 160.0024902 76.5676592 -35.6802612 31.3348556 -51.4558707
in kB 153.2591548 73.3460262 35.0990383 -16.3560290 14.3640711 -23.5876556
external PRESSURE = 87.2347398 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3495.11
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.664E+02 0.138E+03 0.169E+02 0.135E-11 -.796E-12 0.145E-11 -.664E+02 -.138E+03 -.171E+02 -.619E-02 -.230E+00 0.196E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.42862 0.37498 2.51722 14.256651 -18.092861 6.804206
3.45880 3.65819 8.67302 7.542955 0.826901 0.081775
11.01902 3.62951 8.98476 4.042133 -2.677831 18.287064
4.98986 3.78664 8.55091 0.537988 2.335491 -0.027946
11.30557 7.38289 7.39941 35.075251 -3.115485 -16.544511
3.70462 5.98420 12.87800 0.895673 -2.035977 1.028071
1.01447 10.09842 12.13756 1.569268 2.460450 -1.825078
3.25166 0.49268 6.28217 -3.703957 3.630787 1.438713
10.43017 14.95855 5.29035 -0.649105 0.233214 1.055055
3.03322 11.55589 1.08416 -45.581616 -64.735382 26.009642
10.77650 3.78813 7.90906 -3.222935 1.848536 -17.393514
9.59855 9.90479 2.03835 -0.775645 1.587011 1.096910
9.64971 5.70474 1.60862 15.357135 -20.763993 -4.333298
7.17542 6.97155 12.04056 -0.003779 1.167096 -0.013930
5.22312 14.34067 2.67489 -1.334593 1.391656 -1.585412
4.72868 14.83155 0.99207 -0.922608 -0.642760 2.592942
12.60905 5.21887 9.48643 2.646867 2.551313 0.375320
12.94858 2.74344 5.39528 -283.397781 67.051883 71.936670
1.42105 11.24312 11.33165 -0.231515 -2.264286 0.767263
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2.60182 3.04659 11.17849 -0.506093 0.126371 0.498271
3.25810 3.68840 12.65509 -0.640985 0.080071 0.106893
11.28161 9.71888 5.71966 0.616557 0.467579 0.520054
12.11644 8.12313 5.47395 0.503915 -0.547297 -1.579074
10.46133 8.24142 6.23972 0.629786 1.265688 -2.031335
15.55349 14.28349 9.17222 0.430731 -0.222372 -0.678370
14.17043 13.64211 9.21916 0.914663 -0.305677 -0.949682
15.70012 12.51382 8.69148 -0.133597 0.872050 -0.562191
15.55285 13.38002 11.71921 0.291089 -0.119478 0.846055
15.89102 14.82694 12.57710 -0.216726 -0.150146 0.125186
1.18309 13.69620 12.44799 -0.304211 0.051958 0.007738
11.93724 11.42562 11.51953 -0.546386 -0.113840 0.232847
12.54384 13.11635 11.48215 -0.043011 -0.143047 0.394658
13.59409 11.76486 12.15355 -0.872202 0.250512 0.432708
6.34722 11.02522 10.32226 -0.038293 -0.137137 0.304284
6.72466 11.83075 11.86318 0.178122 0.596765 -0.199236
7.97498 10.80942 11.07718 -0.403163 -0.059346 0.220834
6.87694 14.07937 0.69980 -0.105743 1.517000 0.655495
6.21195 12.65047 1.45437 -0.719653 -0.047805 -0.106431
7.68335 12.64871 0.34274 -0.851778 -0.054706 -0.542832
15.66462 0.73794 7.27325 2.143864 -1.446838 -1.863706
0.40467 14.93428 6.80517 1.178232 1.102504 -0.119784
1.47887 0.40142 6.79859 -0.339254 0.207545 -0.371319
7.54344 1.93493 12.48646 -1.810864 -0.842145 -1.313339
5.56113 1.45542 12.24845 0.397169 0.122692 -0.679172
6.92113 0.11015 12.32461 -0.176512 1.038907 -0.826034
6.91375 8.33300 4.23245 -0.311662 -0.646515 0.751130
7.19719 6.59405 4.33194 1.570397 -0.796193 0.688840
5.70895 6.92929 4.20386 -0.691703 0.012336 -0.916864
-----------------------------------------------------------------------------------
total drift: 0.018776 -0.031127 -0.014281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1717.6996341677 eV
energy without entropy= -1717.3033212375 energy(sigma->0) = -1717.56752986
d Force =-0.8823795E+02[-0.276E+03, 0.996E+02] d Energy =-0.3504217E+02-0.532E+02
d Force = 0.8235649E+02[-0.597E+03, 0.761E+03] d Ewald = 0.1255037E+03-0.431E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 35.042169 1 .order 88.237947 -99.578653 276.054548
(g-gl).g = 0.115E+03 g.g = 0.177E+03 gl.gl = 0.196E+03
g(Force) = 0.177E+03 g(Stress)= 0.000E+00 ortho = 0.248E+01
gamma = 0.58314
trial = 0.55780
opt step = 0.26611 (harmonic = 0.14787) maximal distance =0.14337986
next E = -1782.271028 (d E = -29.52922)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) :-0.5449469E+02 (-0.4853197E+03)
number of electron 1185.0000230 magnetization
augmentation part 61.8551099 magnetization
free energy = -0.177219432791E+04 energy without entropy= -0.177219726330E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) :-0.6038723E+02 (-0.2813966E+02)
number of electron 1185.0000309 magnetization
augmentation part 61.0426019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4094
0.4094
free energy = -0.183258155680E+04 energy without entropy= -0.183248317237E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 2060
total energy-change (2. order) : 0.2928758E+02 (-0.9605374E+01)
number of electron 1185.0000174 magnetization
augmentation part 62.4023252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4056
0.5597 0.2515
free energy = -0.180329398043E+04 energy without entropy= -0.180330874780E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.1094599E+02 (-0.6007175E+01)
number of electron 1185.0000291 magnetization
augmentation part 62.6367248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4059
0.6668 0.2755 0.2755
free energy = -0.179234798726E+04 energy without entropy= -0.179237468393E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) : 0.8718602E+01 (-0.2915773E+01)
number of electron 1185.0000220 magnetization
augmentation part 61.5532273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4054
0.7142 0.4155 0.2459 0.2459
free energy = -0.178362938541E+04 energy without entropy= -0.178353956484E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) : 0.1734097E+01 (-0.2149837E+01)
number of electron 1185.0000227 magnetization
augmentation part 61.8892032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4581
1.0236 0.6249 0.2183 0.2119 0.2119
free energy = -0.178189528796E+04 energy without entropy= -0.178186733463E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) :-0.4043104E+01 (-0.2074586E+01)
number of electron 1185.0000304 magnetization
augmentation part 60.7536558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4858
1.4168 0.6607 0.2722 0.2722 0.1465 0.1465
free energy = -0.178593839205E+04 energy without entropy= -0.178591423958E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 1916
total energy-change (2. order) : 0.4386187E+01 (-0.1370338E+01)
number of electron 1185.0000235 magnetization
augmentation part 61.4863571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4647
1.6111 0.4275 0.4275 0.2500 0.2500 0.1433 0.1433
free energy = -0.178155220460E+04 energy without entropy= -0.178152395365E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 2156
total energy-change (2. order) : 0.2366849E+01 (-0.1154266E+01)
number of electron 1185.0000205 magnetization
augmentation part 61.5748462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5095
1.9411 0.5795 0.5795 0.2649 0.2649 0.1643 0.1643 0.1178
free energy = -0.177918535580E+04 energy without entropy= -0.177910680889E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 2092
total energy-change (2. order) :-0.2226841E+01 (-0.1392037E+01)
number of electron 1185.0000249 magnetization
augmentation part 61.2640838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4959
2.1088 0.6168 0.6168 0.2887 0.2887 0.1606 0.1606 0.1345 0.0875
free energy = -0.178141219708E+04 energy without entropy= -0.178135720582E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 1948
total energy-change (2. order) : 0.3305487E+01 (-0.1054996E+01)
number of electron 1185.0000231 magnetization
augmentation part 61.7307910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4928
2.2263 0.6650 0.6650 0.2999 0.2999 0.2530 0.1530 0.1530 0.1063 0.1063
free energy = -0.177810671024E+04 energy without entropy= -0.177795559271E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
eigenvalue-minimisations : 1964
total energy-change (2. order) :-0.3563924E+00 (-0.7606573E+00)
number of electron 1185.0000199 magnetization
augmentation part 61.2308242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4677
2.2614 0.6766 0.6766 0.3388 0.2843 0.2843 0.1598 0.1598 0.1328 0.0853
0.0853
free energy = -0.177846310266E+04 energy without entropy= -0.177841730740E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 13) ---------------------------------------
eigenvalue-minimisations : 1844
total energy-change (2. order) : 0.1185662E+01 (-0.4167760E+00)
number of electron 1185.0000249 magnetization
augmentation part 61.4221279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4548
2.3043 0.6659 0.5858 0.5858 0.2725 0.2725 0.1635 0.1635 0.1348 0.1348
0.0978 0.0767
free energy = -0.177727744099E+04 energy without entropy= -0.177708893658E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 14) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.6811147E-01 (-0.2742798E+00)
number of electron 1185.0000221 magnetization
augmentation part 61.4377395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4414
2.3232 0.6538 0.6538 0.5973 0.2877 0.2877 0.1909 0.1909 0.1420 0.1420
0.1150 0.0914 0.0618
free energy = -0.177734555246E+04 energy without entropy= -0.177704299223E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 15) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) : 0.1354113E+00 (-0.2498647E+00)
number of electron 1185.0000209 magnetization
augmentation part 61.3960017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4431
2.3381 0.8264 0.8264 0.4206 0.4206 0.2719 0.2719 0.1549 0.1549 0.1627
0.1125 0.1125 0.0710 0.0591
free energy = -0.177721014112E+04 energy without entropy= -0.177697811832E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 16) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.3357559E+00 (-0.1631160E+00)
number of electron 1185.0000215 magnetization
augmentation part 61.5306407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4530
2.3353 0.9592 0.9592 0.4948 0.4948 0.2817 0.2817 0.1710 0.1710 0.1469
0.1469 0.1101 0.1101 0.0723 0.0599
free energy = -0.177687438522E+04 energy without entropy= -0.177657869155E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 17) ---------------------------------------
eigenvalue-minimisations : 1796
total energy-change (2. order) :-0.4146224E-01 (-0.1092020E+00)
number of electron 1185.0000232 magnetization
augmentation part 61.5433586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4556
2.3316 1.0169 1.0169 0.5811 0.5811 0.2841 0.2841 0.2537 0.1614 0.1614
0.1385 0.1214 0.1214 0.1039 0.0723 0.0593
free energy = -0.177691584746E+04 energy without entropy= -0.177663408109E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 18) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) :-0.3048632E-02 (-0.1134715E+00)
number of electron 1185.0000235 magnetization
augmentation part 61.4980564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4491
2.3925 1.0146 1.0146 0.6166 0.6166 0.3805 0.2804 0.2804 0.1647 0.1647
0.1375 0.1375 0.1130 0.1130 0.0766 0.0719 0.0598
free energy = -0.177691889609E+04 energy without entropy= -0.177656080856E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 19) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.9086699E-01 (-0.1025702E+00)
number of electron 1185.0000221 magnetization
augmentation part 61.4352240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4414
2.4012 1.1342 0.7580 0.7580 0.5479 0.5479 0.2837 0.2837 0.2212 0.1645
0.1645 0.1291 0.1291 0.1087 0.1087 0.0596 0.0752 0.0698
free energy = -0.177682802911E+04 energy without entropy= -0.177646910166E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 20) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) : 0.2540496E-01 (-0.1517230E-01)
number of electron 1185.0000232 magnetization
augmentation part 61.4513258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4515
2.4306 1.1596 1.1596 0.6671 0.6671 0.3814 0.3814 0.2800 0.2800 0.1665
0.1665 0.1498 0.1300 0.1300 0.1121 0.1121 0.0597 0.0756 0.0704
free energy = -0.177680262415E+04 energy without entropy= -0.177640147266E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2270170E-01 (-0.1591038E-01)
number of electron 1185.0000228 magnetization
augmentation part 61.5542025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4563
2.4453 1.2030 1.2030 0.7381 0.7381 0.4609 0.4609 0.2804 0.2804 0.2045
0.1646 0.1646 0.1286 0.1286 0.1113 0.1113 0.0962 0.0597 0.0755 0.0702
free energy = -0.177682532585E+04 energy without entropy= -0.177647374140E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 22) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) : 0.2136338E-01 (-0.9998379E-02)
number of electron 1185.0000228 magnetization
augmentation part 61.4610724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4552
2.4784 1.2318 1.2318 0.7407 0.7407 0.5181 0.5181 0.2810 0.2810 0.2772
0.1646 0.1646 0.1537 0.1296 0.1296 0.1081 0.1081 0.0971 0.0597 0.0753
0.0702
free energy = -0.177680396247E+04 energy without entropy= -0.177639047133E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 23) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) : 0.3161613E-02 (-0.9834830E-02)
number of electron 1185.0000226 magnetization
augmentation part 61.4697576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4575
2.4971 1.2829 1.2829 0.8185 0.8185 0.4991 0.4991 0.3712 0.2798 0.2798
0.2063 0.1643 0.1643 0.1297 0.1297 0.1306 0.1079 0.1079 0.0902 0.0597
0.0701 0.0753
free energy = -0.177680080086E+04 energy without entropy= -0.177638679175E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 24) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.3649316E-02 (-0.5064068E-02)
number of electron 1185.0000231 magnetization
augmentation part 61.4991898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4551
2.5075 1.4119 0.9609 0.9609 0.8750 0.5336 0.5336 0.4715 0.2796 0.2796
0.2537 0.1643 0.1643 0.1751 0.1278 0.1278 0.1304 0.1073 0.1073 0.0899
0.0597 0.0701 0.0753
free energy = -0.177679715154E+04 energy without entropy= -0.177639284506E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 25) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) :-0.1000707E-02 (-0.2164707E-02)
number of electron 1185.0000232 magnetization
augmentation part 61.4754120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4533
2.5129 1.5163 1.0146 0.9505 0.9505 0.5493 0.5493 0.4158 0.3192 0.2802
0.2802 0.1951 0.1643 0.1643 0.1438 0.1285 0.1285 0.1076 0.1076 0.1040
0.0908 0.0597 0.0753 0.0701
free energy = -0.177679815225E+04 energy without entropy= -0.177639051577E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 26) ---------------------------------------
eigenvalue-minimisations : 1796
total energy-change (2. order) : 0.1112741E-02 (-0.9659507E-03)
number of electron 1185.0000231 magnetization
augmentation part 61.4875795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4524
2.5176 1.5019 1.0270 1.0270 0.8840 0.5521 0.5521 0.4979 0.4383 0.2800
0.2800 0.2357 0.1868 0.1641 0.1641 0.1289 0.1289 0.1246 0.1071 0.1071
0.1092 0.0898 0.0597 0.0753 0.0701
free energy = -0.177679703951E+04 energy without entropy= -0.177639308097E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 27) ---------------------------------------
eigenvalue-minimisations : 1916
total energy-change (2. order) : 0.5577741E-03 (-0.4053397E-03)
number of electron 1185.0000230 magnetization
augmentation part 61.4842581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4603
2.5221 1.6514 1.0971 1.0971 0.7816 0.6420 0.6420 0.4982 0.4982 0.2797
0.2797 0.2962 0.1639 0.1639 0.1788 0.1788 0.1288 0.1288 0.1264 0.1074
0.1074 0.1029 0.0597 0.0898 0.0701 0.0753
free energy = -0.177679648174E+04 energy without entropy= -0.177638878936E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 28) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.4910285E-04 (-0.2779288E-03)
number of electron 1185.0000230 magnetization
augmentation part 61.4826029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4736
2.5304 1.7802 1.1345 1.1345 1.0449 0.6842 0.6842 0.4945 0.4945 0.3403
0.2801 0.2801 0.2454 0.1641 0.1641 0.1773 0.1597 0.1287 0.1287 0.1238
0.1074 0.1074 0.1033 0.0597 0.0898 0.0701 0.0753
free energy = -0.177679643263E+04 energy without entropy= -0.177639056579E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 29) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.2203325E-04 (-0.8994210E-04)
number of electron 1185.0000229 magnetization
augmentation part 61.4840847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4799
2.5321 1.8506 1.2335 1.2335 0.8720 0.8720 0.5965 0.5140 0.5140 0.4592
0.2801 0.2801 0.3007 0.2500 0.1642 0.1642 0.1667 0.1610 0.1287 0.1287
0.1234 0.1074 0.1074 0.0597 0.0701 0.0753 0.1032 0.0898
free energy = -0.177679645467E+04 energy without entropy= -0.177639104959E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 30) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.1389652E-04 (-0.4003553E-04)
number of electron 1185.0000229 magnetization
augmentation part 61.4800187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4931
2.5574 2.1924 1.2380 1.2380 0.9476 0.9476 0.5972 0.5972 0.4845 0.4845
0.3230 0.2805 0.2805 0.2725 0.2077 0.1642 0.1642 0.1717 0.1565 0.1287
0.1287 0.1234 0.1074 0.1074 0.0597 0.0701 0.0753 0.1032 0.0898
free energy = -0.177679644077E+04 energy without entropy= -0.177638829485E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 31) ---------------------------------------
eigenvalue-minimisations : 1556
total energy-change (2. order) : 0.4337984E-04 (-0.4271243E-04)
number of electron 1185.0000230 magnetization
augmentation part 61.4841636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4879
2.5786 2.2379 1.3821 1.0137 1.0137 0.7174 0.7174 0.5733 0.5248 0.5248
0.4378 0.2801 0.2801 0.2875 0.2424 0.1641 0.1641 0.1821 0.1659 0.1544
0.1287 0.1287 0.1232 0.1074 0.1074 0.0597 0.0701 0.0753 0.1032 0.0898
free energy = -0.177679639739E+04 energy without entropy= -0.177639037699E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 32) ---------------------------------------
eigenvalue-minimisations : 1220
total energy-change (2. order) : 0.3067267E-05 (-0.1173732E-04)
number of electron 1185.0000230 magnetization
augmentation part 61.4834793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5004
2.5986 2.2758 1.5216 1.1276 1.1276 0.7990 0.7990 0.5542 0.5542 0.4723
0.4723 0.2804 0.2804 0.3012 0.3012 0.2219 0.1641 0.1641 0.1864 0.1590
0.1590 0.1287 0.1287 0.1233 0.1074 0.1074 0.0597 0.0701 0.0753 0.1032
0.0898
free energy = -0.177679639432E+04 energy without entropy= -0.177638957482E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 33) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) :-0.9346004E-05 (-0.9699691E-05)
number of electron 1185.0000230 magnetization
augmentation part 61.4834793 magnetization
free energy = -0.177679640367E+04 energy without entropy= -0.177638987750E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -56.6792 2 -52.9034 3 -53.7705 4 -55.2554 5 -55.6510
6 -52.6574 7 -54.1004 8 -55.2327 9 -53.1136 10 -57.2658
11 -53.0246 12 -52.9105 13 -53.5598 14 -54.5235 15 -53.4801
16 -53.9394 17 -53.6169 18 -54.2013 19 -52.9056 20 -53.7878
21 -51.7404 22 -52.1044 23 -53.2083 24 -52.1502 25 -51.2447
26 -52.4186 27 -53.4931 28 -52.7851 29 -50.9601 30 -53.0734
31 -51.6359 32 -53.9228 33 -52.4088 34 -51.9173 35 -52.3636
36 -52.3319 37 -53.6905 38 -51.3357 39 -52.6442 40 -52.6204
41 -52.1605 42 -51.4639 43 -52.3336 44 -53.3435 45 -52.5263
46 -51.7121 47 -51.9076 48 -52.3306 49 -53.5746 50 -53.3510
51 -54.6728 52 -53.0631 53 -88.2795 54 -88.7813 55 -88.1589
56 -87.9567 57 -88.1585 58 -87.9258 59 -88.6593 60 -88.3010
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587 1.4094 1.60543
588 1.4168 1.55558
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592 1.4794 1.06452
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594 1.5028 0.86674
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.116 13.451 0.005 0.003 -0.006 -0.020 -0.009 0.023
13.451 17.884 0.007 0.005 -0.008 -0.026 -0.011 0.030
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0.003 0.005 0.012 -4.266 -0.010 -0.021 8.352 0.017
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0.023 0.030 -0.012 0.017 8.358 0.014 -0.029 -18.493
total augmentation occupancy for first ion, spin component: 1
9.364 -4.655 1.068 -0.140 -0.889 0.178 -0.026 -0.149
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1.068 -0.684 1.656 -0.253 -0.446 0.162 -0.057 -0.061
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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 1456.59551 1456.59551 1456.59551
Ewald -9487.83908-11959.73199 -9451.95600 -67.59416 -435.52488 708.33639
Hartree 10746.29959 9561.40019 10403.53989 242.08474 -69.33338 166.14547
E(xc) -5072.86214 -5072.42560 -5073.91096 -1.29477 -2.05871 0.81450
Local -17128.81883-13581.17744-16821.44563 -203.54669 467.92752 -825.90655
n-local -1011.64269 -1090.57512 -907.95578 9.47423 1.42576 25.38539
augment 382.97355 390.26081 368.16690 0.70129 0.78243 -2.54471
Kinetic 20211.96076 20372.06297 20049.66810 23.44738 53.30207 -70.61933
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 96.6666818 76.4093365 22.7020173 3.2720167 16.5208113 1.6111406
in kB 44.3125414 35.0264623 10.4067303 1.4999106 7.5732313 0.7385558
external PRESSURE = 29.9152446 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3495.11
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.515E+02 -.237E+02 0.426E+02 0.567E+02 0.230E+02 -.436E+02 -.564E+01 0.594E+00 0.104E+01 0.411E-02 0.168E-02 -.457E-02
-.165E+02 -.144E+02 -.305E+02 0.177E+02 0.200E+02 0.319E+02 -.129E+01 -.557E+01 -.771E+00 0.392E-02 0.109E-02 0.173E-02
0.287E+01 0.737E+01 -.718E+02 -.585E+01 -.915E+01 0.770E+02 0.232E+01 0.174E+01 -.524E+01 0.373E-02 0.394E-03 0.161E-02
-.553E+02 -.364E+01 -.204E+02 0.596E+02 0.208E+01 0.187E+02 -.501E+01 0.155E+01 0.107E+01 0.242E-02 0.103E-02 0.193E-02
0.267E+02 0.709E+01 -.447E+01 -.270E+02 -.665E+01 0.520E+01 0.244E+01 -.218E+01 -.268E+01 -.420E-02 -.407E-02 0.901E-03
-.573E+01 0.315E+02 -.291E+01 0.691E+01 -.333E+02 0.319E+01 0.107E+00 0.274E+01 0.217E-02 -.350E-02 -.244E-02 0.129E-03
-.293E+02 0.206E+01 0.479E+01 0.307E+02 -.894E+00 -.478E+01 -.351E+01 -.111E+01 -.115E+01 -.309E-02 -.524E-02 0.112E-02
-.254E+02 -.278E+02 0.706E+01 0.257E+02 0.285E+02 -.709E+01 -.199E+01 -.148E+01 -.897E+00 0.287E-02 -.160E-02 0.114E-02
0.171E+02 -.225E+02 -.124E+02 -.180E+02 0.235E+02 0.136E+02 0.108E+01 -.914E+00 -.186E+01 0.240E-02 -.223E-02 0.105E-02
0.272E+01 0.193E+02 0.584E+01 -.223E+01 -.241E+02 -.345E+01 -.789E+00 0.475E+01 -.255E+01 0.276E-02 -.239E-02 0.196E-02
-.463E+02 -.531E+02 0.990E+01 0.479E+02 0.568E+02 -.114E+02 -.180E+01 -.425E+01 0.225E+01 0.771E-02 0.661E-02 0.739E-03
-.315E+02 0.960E+01 0.140E+02 0.356E+02 -.139E+02 -.155E+02 -.329E+01 0.418E+01 0.226E+01 0.866E-02 0.643E-02 -.112E-02
0.244E+01 0.214E+02 0.132E+02 -.650E+01 -.242E+02 -.164E+02 0.428E+01 0.293E+01 0.276E+01 0.919E-02 0.824E-02 -.358E-02
-----------------------------------------------------------------------------------------------
0.292E+02 0.119E+03 0.265E+02 0.947E-12 0.949E-12 0.270E-11 -.290E+02 -.119E+03 -.264E+02 -.297E+00 -.998E-01 -.615E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.44114 0.33306 2.63559 3.559486 -3.817972 2.648113
3.49140 3.65766 8.66987 3.895254 0.680751 0.046296
11.03404 3.66756 8.99589 1.353924 -1.214580 6.449475
5.02081 3.88786 8.60223 -1.967122 0.237628 -1.262623
11.36582 7.24311 7.33692 5.497056 -0.098831 0.008349
3.71069 5.97407 12.93659 0.218946 -0.554799 -0.398116
1.03239 10.10863 12.10292 0.251510 0.777329 -0.141821
3.23415 0.51550 6.27062 -1.636567 1.751125 0.853990
10.43865 14.95038 5.29252 -0.407619 0.298481 0.417758
3.00897 11.49259 1.09976 -5.730890 -7.167263 3.938927
10.72607 3.79569 7.84116 -0.329277 0.158588 -4.791480
9.51509 9.93661 1.97838 1.278774 0.267571 1.395363
9.71092 5.72051 1.64277 5.027609 -6.919257 -1.354518
7.21319 6.95365 12.03049 -0.629765 1.485680 -0.220408
5.27723 14.29331 2.80621 -1.536083 0.947856 -2.821794
4.82335 14.72852 0.95059 -2.878359 2.063088 4.758945
12.50644 5.23313 9.50859 2.485388 2.567366 -0.488606
12.80491 2.73792 5.40762 -24.792070 2.991298 4.918098
1.38413 11.24617 11.32162 0.457706 -0.586846 0.503261
9.40876 13.74174 12.58963 -0.006598 -0.068588 -0.537210
9.29855 0.33379 10.68008 0.220558 -0.153850 0.720075
5.71014 10.69784 5.67479 0.408600 0.112478 0.313348
6.72090 5.68381 11.73579 -0.689378 -1.390559 0.121430
7.97208 7.07944 13.19849 -0.501110 -0.921469 0.600232
11.41472 10.99511 8.28314 0.467938 0.207809 -0.620814
13.13562 0.04157 12.18524 0.581962 -0.253642 0.208975
1.07995 0.17185 13.57843 0.785294 0.387867 -0.309031
4.72333 12.75744 9.71468 0.132192 -0.041959 -0.050572
9.62075 6.64709 4.14971 -1.135395 -0.471210 0.209298
3.60873 3.00024 5.15058 -0.822215 0.879397 0.688440
11.18844 12.04045 1.00698 -0.036643 1.223709 -0.622928
4.53864 8.87976 0.46243 0.495456 -0.412889 -0.179079
14.20531 15.31690 1.49850 -0.621520 -0.021527 -1.376128
5.60291 1.72488 1.31283 0.103328 0.340885 -0.564451
15.79487 4.21606 5.89416 0.123312 0.709618 -0.359696
15.01941 3.09100 2.86947 -0.290690 0.423155 0.633639
1.38819 5.67917 9.16732 0.053135 1.572717 0.131841
4.22381 7.18707 8.04818 -0.681113 0.381178 0.068705
2.14350 8.24813 10.43163 0.554401 -1.328506 0.620999
4.33240 0.72111 9.31530 0.265927 -0.136039 0.086751
3.62837 1.21814 2.97861 0.141858 0.233499 -0.386363
14.10096 1.67826 7.94804 -1.111901 -0.348794 -0.789222
2.38144 3.15300 12.26377 0.270232 -0.422642 -0.039225
11.49007 8.70872 6.13756 -0.800970 0.166288 -1.250314
15.09095 13.47473 8.56387 0.492251 -0.126337 0.389517
0.10588 13.76860 12.60212 -0.082288 -0.149382 -0.196224
12.84988 12.06164 11.39238 -0.532362 -0.036112 0.926907
6.90400 10.93314 11.28372 0.157444 -0.138625 -0.091613
6.65348 13.03086 0.53860 0.360068 0.669489 0.146431
0.38947 0.15289 6.54931 0.964562 3.314129 2.319885
6.77886 1.09815 11.78509 1.140550 3.403695 -5.356675
6.54948 7.37142 4.68550 0.060591 -0.075864 -0.006807
1.88814 3.24910 8.40731 -2.030298 -1.516420 -1.040409
15.10926 15.34940 3.01703 -0.689599 1.854924 2.171304
10.18573 14.69118 7.04762 -1.403241 -1.257559 -2.689958
15.15768 2.09054 9.28053 0.144892 -1.064728 1.162384
1.81002 14.77552 8.13193 -0.369055 -2.146864 -0.565301
0.83622 4.13191 12.54737 1.193329 0.621593 -1.368507
15.61043 5.22699 1.26139 -0.083268 0.598010 0.114959
2.04323 9.99723 1.87167 -2.173823 -0.508221 -3.350161
15.45504 5.42159 4.30137 -0.515329 2.258382 -0.831666
4.25365 8.13244 3.50222 0.516871 1.071798 -1.623092
14.67682 6.04540 6.84437 -1.298623 0.099789 -1.106850
3.01467 7.32677 11.99878 -0.550880 1.554763 -1.133501
15.52907 9.68526 12.96430 2.189755 -0.657591 -0.164783
1.13105 12.47899 4.62424 0.278975 0.321977 0.112608
15.94952 9.75611 4.06848 0.421315 0.218357 -0.808378
1.73829 10.00525 6.51335 0.301530 -0.352565 -2.322344
1.15303 0.55432 10.59244 0.053228 0.172114 -1.763594
3.21088 15.75807 1.71558 1.262860 -1.408598 -0.165562
6.65821 2.92331 0.37759 -0.129633 1.692967 0.490771
7.79844 3.21513 2.71562 -0.911300 1.067049 0.161487
7.59323 0.84960 5.18887 1.047858 -2.023676 1.057632
3.53427 14.15507 10.09834 1.136951 -0.602911 0.573779
4.32524 0.91749 11.18946 1.697453 -2.680284 -0.146405
4.35246 4.96572 0.75844 -4.110518 2.210126 1.783440
5.69263 2.72148 6.17035 1.007271 0.932891 -2.775518
11.18606 9.18802 1.83770 0.543714 -0.625355 0.250965
11.91270 10.00259 9.76366 -0.901085 -0.592196 -3.183358
4.52222 5.24779 10.62807 -1.539157 0.063628 1.215956
3.86140 11.90796 12.19130 1.257123 -1.362962 0.928320
7.92930 10.84218 1.67099 4.288036 -1.539182 -0.730912
5.85116 10.79193 3.81242 -0.882982 1.015930 2.742761
5.63605 13.86645 4.45147 -0.625529 -0.307323 -2.991005
4.61426 7.29753 6.32749 0.248592 -2.155443 0.159697
6.34968 9.68288 12.66729 -1.138264 0.317905 -2.126997
6.29150 8.85494 10.18614 -5.541749 -0.692393 2.925171
4.78556 14.30832 12.79815 0.725799 2.125458 0.411530
9.50970 1.00449 1.89985 0.594598 1.130088 -0.527239
12.25957 1.77552 12.82043 3.243020 4.185143 1.427019
9.34988 0.11967 12.59239 -0.887022 -1.184099 0.400607
10.78060 15.28455 3.56868 1.608201 0.555688 2.602700
10.04879 3.64010 6.12254 1.454309 -1.926594 3.655239
12.28930 14.66839 8.91614 2.673157 -1.351773 -0.072912
13.79954 11.82474 9.86749 -1.052376 -0.746016 0.839535
11.90781 4.07899 10.68590 0.673663 -2.039343 2.482475
11.62356 6.56335 12.28649 1.583633 -0.456753 -1.338151
14.07684 9.46673 1.88371 -0.889286 0.670254 -0.960191
8.90624 4.84097 4.77143 1.493453 5.070087 -1.906403
13.39277 6.65350 2.38197 -0.405008 -0.065316 -0.597629
12.68816 4.85911 7.64330 -0.608092 2.597720 -0.755875
1.03140 8.46287 8.60753 -1.228156 0.832664 2.636016
9.83130 6.22714 9.13748 -1.466816 -1.586193 -1.494426
14.54308 6.91247 12.76569 -1.895587 -0.403194 0.415096
10.13850 8.57535 10.60427 -4.012867 -0.787075 3.836526
15.57680 13.06810 0.66872 0.310567 0.496399 -1.962863
11.04888 11.50944 2.74597 0.531166 -0.667547 0.792444
14.67744 13.89984 6.74198 -1.849482 -0.518851 2.098045
0.50899 5.29329 11.59501 0.356669 0.185192 -0.353895
1.32178 9.03827 0.87964 -0.630589 0.691449 0.485522
-0.02475 3.94884 0.23733 0.276794 -0.061041 1.765169
14.10796 6.53084 3.84327 2.037544 -1.609294 1.354133
4.52678 1.94253 5.12588 -0.420282 -1.240279 0.465244
5.75449 3.23720 9.40600 0.089386 0.610231 0.512751
6.88614 1.34385 10.34971 -0.726419 -1.307709 6.596262
9.12030 5.31145 10.18402 0.173913 -0.535922 1.020835
11.20100 1.35336 11.81920 -2.362035 -0.443094 -1.308844
4.98583 10.14745 0.05189 0.737947 0.041224 -0.011833
2.53197 9.96291 3.26946 3.430693 -0.785058 3.209995
0.57616 8.46778 3.38535 0.317884 0.023445 -0.400831
5.75270 3.76804 4.84991 0.564645 2.810351 1.989835
0.34486 9.76433 5.62125 -0.539137 -0.562193 0.897665
4.75815 6.90908 2.65463 -1.315114 1.354172 -0.869213
4.06977 15.81129 6.04620 2.239238 -3.193517 -0.298118
5.39027 4.83937 7.81406 0.335519 -1.817661 0.578720
2.99483 10.30160 5.59860 -0.008590 0.575808 0.506703
3.92039 7.90655 5.03102 -1.297999 0.723730 0.162351
0.98496 4.36815 9.06063 -1.665147 2.649143 1.437405
4.57706 6.84680 10.52778 -0.944349 -1.231390 0.947714
2.34318 8.80068 12.69624 0.168825 -1.169954 -0.647454
5.84679 13.73963 5.95052 0.294497 0.029831 1.177980
5.11190 15.13098 11.33782 -0.809134 -0.533637 1.325887
0.42403 11.38533 3.64310 -0.589376 -1.026033 0.860480
15.06830 0.71696 3.84094 -0.505138 -3.505623 -0.131282
7.43179 15.53228 1.37239 1.207374 0.106709 -2.539441
2.12694 13.69988 9.39248 -0.012228 0.005281 0.667783
6.26751 7.40959 6.10049 -0.510933 -0.211071 -0.477703
1.62384 0.21109 8.81932 0.295464 0.134208 1.157242
3.83793 10.54420 11.57295 0.257155 -0.194357 -0.582883
3.37099 13.41340 12.17309 0.482200 2.713057 -0.813525
0.03200 3.19212 3.76251 -0.045200 -0.363364 -0.298773
15.63624 0.28458 10.20678 -0.244001 1.814740 -0.307084
7.98698 3.80620 0.40091 -0.196118 -0.306316 -0.430871
13.52811 2.02786 0.10173 -1.107770 -0.746589 0.253479
8.81715 6.01455 7.93774 -1.332328 -0.912692 -0.418997
10.18837 6.30522 11.88251 -0.417502 -0.945574 1.237973
3.44809 4.64301 2.01793 0.621465 -0.328119 -1.632501
7.25041 2.28615 4.70917 0.102568 -0.444180 -1.070633
2.90889 5.41877 5.91878 0.959270 0.980445 0.830673
12.14858 11.30978 3.86979 -1.850902 0.249471 -0.865821
8.43044 4.11534 6.17352 -0.376673 -0.577784 -0.330370
10.34844 7.40244 7.96725 -2.131477 1.055185 3.318021
11.12407 15.32623 8.17247 -2.265924 2.167499 -0.896240
8.97486 3.69396 3.61841 1.499499 1.227729 0.198546
12.68246 6.69799 13.41942 2.269599 1.491705 0.357844
5.02034 9.65535 3.09624 0.069019 -1.427408 -0.350605
8.55796 11.24814 13.18833 -0.048076 -0.333072 2.087336
5.49140 4.14035 0.12912 1.854359 -2.250785 -1.437726
7.15592 11.38619 3.02788 0.518766 -0.709590 -1.343743
8.96888 6.51633 1.70035 -5.041244 5.996517 0.547926
13.50260 9.77991 9.83027 -1.008555 1.613853 0.109971
7.65425 8.82816 9.73268 5.402285 -1.009861 -3.241596
12.18132 7.97493 2.44988 -3.136543 2.603393 0.580969
11.50130 7.81397 10.31936 1.983846 -0.345212 0.809188
8.17911 0.62950 8.57865 -0.486043 0.633196 -1.456670
9.88943 9.70921 9.61791 1.892859 2.347919 -1.019693
3.57666 12.36228 0.73246 4.062113 5.816550 -2.556582
8.10968 1.88655 1.83158 -0.774604 -0.525456 1.482574
12.56246 10.03248 1.20282 0.300774 -2.540506 1.355949
6.54684 4.19530 2.74062 0.368812 -0.823269 -0.968106
7.88875 15.43569 13.43639 -0.591864 0.509450 1.430067
4.76620 9.09518 10.22679 0.836365 0.871774 -1.087143
12.36157 13.14050 9.09831 -0.271498 -3.678915 -0.329628
3.21741 0.51363 12.23955 1.032136 0.020493 0.289839
1.40448 15.09681 0.73060 1.500863 0.542097 0.306243
5.76185 12.97729 13.02897 -0.298372 -1.474257 -1.111042
9.63320 15.50647 2.53977 -1.781149 -0.962318 -0.535461
10.53429 1.95701 2.61457 0.940494 -0.760930 0.474117
0.78873 1.19163 2.22829 -1.929114 3.054260 -0.731979
9.90999 0.80822 0.32470 0.635963 0.318707 -1.194130
13.25536 14.51986 6.55568 0.169972 -0.005199 0.533991
10.56081 4.97484 5.43430 -0.036307 -0.799546 -0.753758
13.79150 2.63790 5.23314 24.323726 -3.393687 -5.048125
10.49858 2.25266 5.57464 -0.980481 -2.084246 0.072022
12.25928 15.13990 3.16459 0.632264 -0.521744 0.179696
14.11464 2.40863 10.44724 0.846660 1.567476 0.277122
1.74077 15.61422 3.78544 -1.248465 -0.325022 1.642598
12.14949 3.74104 12.38571 -1.061907 -0.170058 -3.671069
12.07307 8.58864 7.42183 0.610294 -1.522509 0.019127
14.00228 5.84323 11.54168 -0.455315 0.549182 0.914143
0.24225 5.38997 2.75422 0.872847 0.804617 0.832976
14.35133 7.92976 1.60933 -0.706796 -2.522718 -0.254119
14.60612 8.51739 12.35426 0.095761 -1.418614 -0.166362
14.05615 5.31138 1.63719 -1.008948 0.003384 -1.615276
15.63031 6.93802 5.90421 0.016211 -1.024661 -0.218950
11.84114 6.02741 2.38092 0.773314 -0.529109 0.140463
14.43462 9.82821 3.38612 -0.616782 0.896402 1.013749
13.99670 6.31148 10.19717 -1.483226 -1.169233 -2.080190
9.03903 13.68708 7.45725 0.206761 -0.449322 -0.013981
2.10244 8.69223 7.53851 1.091534 -0.875120 -2.586342
13.42511 5.31210 5.77474 -1.002246 0.545195 3.726645
15.74128 6.45349 0.11702 -0.228776 0.311855 -0.167620
9.22146 8.68283 11.85222 0.785551 0.095477 0.972638
0.03994 9.39514 9.30946 -1.315817 -0.552509 -0.456509
8.49065 14.18865 11.74699 -0.174412 -0.340648 -0.204102
15.11440 10.12567 0.76209 -0.781337 1.030402 0.588972
0.47862 13.16853 1.91480 0.777414 0.424109 1.504571
7.91186 0.41603 7.32694 0.468951 -0.592790 -0.063322
9.82898 11.81046 6.38000 -0.168279 0.970671 0.054144
0.43963 2.47869 7.92968 1.676890 -0.466161 2.353902
7.20475 10.54379 0.17338 1.917625 -0.306167 1.071717
1.28216 11.04127 7.54285 -0.627018 3.167349 2.123792
15.81690 13.58130 5.71995 0.615586 -1.419432 -1.932695
14.16064 12.52253 0.57869 -1.778021 -0.581703 -0.135125
15.21959 11.46795 10.50429 0.095221 0.875344 -0.421074
13.42881 15.18183 9.76878 0.809025 2.510707 1.033398
1.91734 12.06779 11.85618 -0.450017 -0.193125 -0.032150
1.69713 11.18236 10.24513 0.003548 -0.235439 0.621036
0.29069 11.83573 11.12681 -0.144210 -1.062130 -0.450037
10.21816 14.63252 12.91251 0.327457 -0.032494 -0.109646
9.05061 13.45693 13.58805 0.398193 0.223512 0.248382
10.06298 12.97087 12.18395 0.606371 -0.315768 -0.226786
8.54621 15.70639 10.20709 -0.005197 0.063568 0.417996
9.19139 1.38279 10.35787 0.143099 -0.172405 0.373141
10.29321 -0.00393 10.39580 0.184883 -0.076078 -0.063366
5.55362 9.65407 6.04780 0.343673 0.520960 -0.604551
6.56154 11.14755 6.20989 -0.003358 0.092660 -0.211462
4.75097 11.20577 5.93053 0.360841 -0.099967 -0.197827
5.68860 5.69291 12.33986 0.977120 0.243871 -0.506022
6.53149 5.32411 10.69073 0.458295 0.272257 0.044224
7.25589 4.85843 12.26611 0.361752 0.308354 -0.170467
8.10990 8.04234 13.60729 0.110301 1.078004 0.617383
7.56219 6.33537 0.27187 -0.072364 -0.030144 -0.020609
9.01255 6.70646 13.01357 -0.407300 -0.279986 -0.347367
12.23254 11.19895 7.57827 -0.238110 0.167435 -0.011217
10.73111 10.21047 7.97106 0.109709 0.180836 -0.740117
10.81279 11.84346 8.54475 -0.206883 0.390610 0.002868
13.76739 0.58656 11.48342 0.127189 -0.049365 -0.165501
13.58596 15.66480 13.08265 0.139097 -0.369276 0.052991
12.32415 15.51513 11.75377 -0.231306 -0.590792 -0.164350
1.49211 0.03295 12.52751 -0.482433 0.010011 0.486026
0.04297 0.53163 13.50577 -0.247184 -0.234799 0.431953
1.71731 0.95863 0.32851 -0.048265 1.264128 -0.514521
5.38536 12.89246 8.83276 -0.221137 0.263341 0.135935
5.41384 12.70556 10.58745 -0.005957 -0.067503 -0.504278
4.15613 11.81095 9.57038 0.228665 0.323403 -0.028340
9.08553 7.33925 3.48028 0.093742 -0.109942 0.744019
9.94717 7.10561 5.08660 -0.428138 -0.047715 -0.156753
10.54619 6.21671 3.66235 -0.845007 0.481508 0.308295
3.82443 3.46499 6.15574 -1.068140 0.975566 -0.125551
3.67083 3.79512 4.37307 -0.026013 -0.524717 0.060756
2.55789 2.60553 5.24478 0.048083 0.131484 0.022983
11.27428 13.09981 0.84369 -0.155052 0.742208 -0.286739
12.14514 11.55068 0.72225 -0.273211 1.161808 0.118808
10.39775 11.50053 0.45635 0.018079 0.740122 0.040889
3.71563 8.85692 1.18423 -0.010172 0.227484 0.033005
4.16530 8.35581 13.22527 0.220532 -0.232118 0.153389
5.39353 8.34754 0.86040 0.162051 -0.728846 0.549214
13.64771 0.24980 1.55200 -0.047651 0.238683 -0.008502
14.86564 15.33441 0.62311 0.095906 -0.027335 0.172537
13.52595 14.46260 1.47899 0.018820 -0.082248 -0.092081
6.05587 0.79708 1.68206 -0.066620 0.134565 -0.536719
4.57160 1.60480 0.93486 0.713049 0.231081 -0.397499
5.56195 2.45677 2.15841 -0.191982 -0.222550 -0.285198
0.50326 4.72203 6.56450 0.227942 -0.099828 -0.338827
14.80587 3.98815 6.34008 0.928025 0.208478 -0.063949
0.10992 3.21747 5.58399 0.516692 0.001293 0.125780
14.38982 4.04034 2.79506 0.004336 -0.968974 0.304318
15.42744 2.91073 1.88050 -0.271736 -0.342425 -0.585451
14.24464 2.34060 3.07139 -0.005869 -0.711410 0.109384
1.73510 6.01865 8.16838 0.037490 -0.056980 -0.104094
0.56167 6.36567 9.53150 0.099557 -0.873571 -0.144097
2.21661 5.84655 9.88904 -0.252834 -0.287212 -0.244356
1.51595 15.70992 5.07391 0.037434 0.389729 -3.486740
0.89414 1.34305 5.61662 -1.053699 -0.674387 0.843680
15.90473 15.88277 5.68191 -1.123130 -0.145971 -2.711479
4.80207 6.34016 8.38920 0.527854 0.223887 -0.292199
4.35201 8.01797 8.73443 0.260209 0.571257 -0.317970
3.20044 6.83659 8.09555 0.033911 -0.078240 -0.203315
2.45999 9.20492 10.83866 -0.118251 0.274484 -1.107011
2.76747 7.97338 9.58027 0.091920 -0.628277 -0.252645
1.10375 8.04141 10.67533 -0.078301 -0.368792 -0.031830
5.16521 0.03414 9.09909 0.178506 0.253966 0.099455
3.34659 0.27801 9.03172 0.665780 0.605964 0.334085
4.45782 1.63446 8.73107 0.089298 0.042066 -0.050620
4.44936 0.78407 3.56623 0.084256 -0.186758 -0.400881
3.93120 2.17815 2.54491 -0.465424 -0.212136 0.078693
2.85907 1.46416 3.70877 -0.243807 -0.267134 -0.368069
13.27823 2.39185 7.97502 -0.491557 -0.053855 -0.153140
14.60365 1.67057 7.00332 -0.617663 0.011956 -0.603330
13.78243 0.71163 8.33369 -0.666812 -0.483967 -0.353389
2.41173 2.14702 12.70713 -0.241090 0.412917 -0.101877
2.61553 3.03800 11.16450 -0.541287 0.214430 0.648452
3.27830 3.68902 12.65721 -0.767343 0.017270 0.004374
11.28381 9.71084 5.70980 0.266278 0.248363 0.522246
12.11432 8.11441 5.49241 0.180784 -0.129995 -1.167945
10.46369 8.22572 6.25417 0.363289 0.972275 -1.433847
15.56786 14.30319 9.18072 0.015659 -0.565036 -0.719987
14.13368 13.61465 9.23343 1.114619 0.092915 -0.885889
15.66252 12.52736 8.71080 0.250317 0.540164 -0.581149
15.56243 13.38606 11.72013 0.126124 -0.119352 0.624287
15.90484 14.84930 12.58540 -0.258813 -0.412097 0.003576
1.19320 13.69141 12.44869 -0.371309 0.092412 -0.017754
11.95608 11.41443 11.49398 -0.279186 0.183220 0.291100
12.55591 13.10847 11.47350 -0.137204 0.029777 0.367488
13.60744 11.76714 12.13402 -0.661890 0.158147 0.481794
6.35060 11.02030 10.33366 0.000425 -0.101035 0.195025
6.72795 11.84299 11.87962 0.180333 0.009058 -0.487825
7.98069 10.81676 11.08511 -0.352426 -0.104748 0.088597
6.86389 14.10216 0.67951 -0.050622 0.011974 0.655564
6.22075 12.65554 1.45636 -0.653905 -0.033928 -0.045213
7.68207 12.64011 0.35816 -0.643012 -0.004591 -0.565403
15.66470 0.74877 7.29340 2.065109 -1.748552 -1.949945
0.37972 14.92542 6.79738 1.276725 0.961745 0.285536
1.54168 0.39121 6.85490 -2.148787 0.048927 -1.140647
7.55485 1.92865 12.48156 -1.689131 -0.782596 -0.924391
5.59479 1.44423 12.25538 0.178876 0.113471 -0.654489
6.93903 0.12846 12.31011 -0.295517 -0.115817 -0.151854
6.90350 8.33171 4.22076 -0.146503 -0.496037 0.714494
7.20286 6.58183 4.31814 0.789560 -0.082609 0.754666
5.67089 6.94961 4.20062 0.226528 0.102885 -0.429988
-----------------------------------------------------------------------------------
total drift: -0.074729 -0.019255 0.004671
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1776.7964036692 eV
energy without entropy= -1776.3898775026 energy(sigma->0) = -1776.66089495
d Force = 0.7333956E+02[ 0.232E+01, 0.144E+03] d Energy = 0.5909677E+02 0.142E+02
d Force = 0.1099643E+03[-0.921E+02, 0.312E+03] d Ewald = 0.1004442E+03 0.952E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 1514
total energy-change (2. order) : 0.3950538E+02 (-0.1229425E+04)
number of electron 1185.0000199 magnetization
augmentation part 61.1748924 magnetization
free energy = -0.173729101289E+04 energy without entropy= -0.173725285002E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1804
total energy-change (2. order) :-0.9691200E+02 (-0.7582305E+02)
number of electron 1185.0000261 magnetization
augmentation part 62.7389936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4721
0.4721
free energy = -0.183420301377E+04 energy without entropy= -0.183427247310E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1948
total energy-change (2. order) : 0.2763569E+02 (-0.7750164E+01)
number of electron 1185.0000181 magnetization
augmentation part 64.3353784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4248
0.5552 0.2944
free energy = -0.180656732293E+04 energy without entropy= -0.180651963083E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 2044
total energy-change (2. order) : 0.1682492E+02 (-0.5906131E+01)
number of electron 1185.0000165 magnetization
augmentation part 61.4863679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3668
0.5695 0.2654 0.2654
free energy = -0.178974239929E+04 energy without entropy= -0.178962122376E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 1844
total energy-change (2. order) : 0.4447340E+01 (-0.3316215E+01)
number of electron 1185.0000216 magnetization
augmentation part 62.4768577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3750
0.4758 0.4310 0.4310 0.1622
free energy = -0.178529505938E+04 energy without entropy= -0.178519481290E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) : 0.1645430E+00 (-0.1253923E+01)
number of electron 1185.0000234 magnetization
augmentation part 61.3653085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3928
0.6755 0.6755 0.3006 0.1561 0.1561
free energy = -0.178513051635E+04 energy without entropy= -0.178501574293E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) : 0.1674037E+01 (-0.1005334E+01)
number of electron 1185.0000210 magnetization
augmentation part 61.3730277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4289
0.8735 0.8735 0.2784 0.2784 0.1701 0.0997
free energy = -0.178345647920E+04 energy without entropy= -0.178324573011E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 2068
total energy-change (2. order) : 0.1348111E+01 (-0.1167933E+01)
number of electron 1185.0000168 magnetization
augmentation part 61.8475363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4403
1.0009 1.0009 0.3056 0.3056 0.1873 0.1873 0.0947
free energy = -0.178210836798E+04 energy without entropy= -0.178189642503E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 2140
total energy-change (2. order) : 0.6535137E+00 (-0.7356441E+00)
number of electron 1185.0000241 magnetization
augmentation part 61.2911223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4902
1.2400 1.2400 0.4156 0.3943 0.1888 0.1888 0.1589 0.0950
free energy = -0.178145485431E+04 energy without entropy= -0.178121338871E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 2068
total energy-change (2. order) :-0.2378182E+00 (-0.8711975E+00)
number of electron 1185.0000219 magnetization
augmentation part 61.1080569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4780
1.3315 1.3315 0.4724 0.3883 0.1961 0.1961 0.1466 0.1466 0.0931
free energy = -0.178169267250E+04 energy without entropy= -0.178145597985E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) : 0.1242693E+01 (-0.3562650E+00)
number of electron 1185.0000213 magnetization
augmentation part 61.2045705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4567
1.3476 1.3476 0.5203 0.3951 0.2300 0.2300 0.1561 0.0941 0.1229 0.1229
free energy = -0.178044997993E+04 energy without entropy= -0.178022040362E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) : 0.2306493E+00 (-0.2910375E+00)
number of electron 1185.0000200 magnetization
augmentation part 61.3978585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4483
1.3866 1.3866 0.4656 0.4656 0.3209 0.2146 0.2146 0.1429 0.1208 0.1208
0.0926
free energy = -0.178021933059E+04 energy without entropy= -0.178001421614E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) :-0.7865159E-01 (-0.3007305E+00)
number of electron 1185.0000235 magnetization
augmentation part 61.1733022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4484
1.6593 1.2162 0.5571 0.5571 0.3093 0.3093 0.1796 0.1629 0.1360 0.1360
0.0924 0.0655
free energy = -0.178029798219E+04 energy without entropy= -0.178002804110E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) :-0.7121379E-01 (-0.4014649E+00)
number of electron 1185.0000200 magnetization
augmentation part 61.1905245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4507
1.8178 1.1607 0.6687 0.6687 0.3329 0.3329 0.1851 0.1851 0.1338 0.1338
0.0941 0.0840 0.0612
free energy = -0.178036919597E+04 energy without entropy= -0.178018541071E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 15) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.4946152E+00 (-0.9888089E-01)
number of electron 1185.0000212 magnetization
augmentation part 61.2207361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4491
1.8957 1.1177 0.7462 0.7462 0.4009 0.2945 0.2323 0.2052 0.1456 0.1456
0.0953 0.1010 0.1010 0.0601
free energy = -0.177987458078E+04 energy without entropy= -0.177959102294E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 16) ---------------------------------------
eigenvalue-minimisations : 1948
total energy-change (2. order) :-0.2309602E-01 (-0.8816056E-01)
number of electron 1185.0000223 magnetization
augmentation part 61.1448576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4603
2.0677 1.0591 0.8554 0.8554 0.5151 0.2915 0.2915 0.1801 0.1801 0.1399
0.1169 0.1169 0.0943 0.0787 0.0614
free energy = -0.177989767680E+04 energy without entropy= -0.177953181193E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 17) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) : 0.5319758E-01 (-0.9356413E-01)
number of electron 1185.0000216 magnetization
augmentation part 61.1027789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4651
2.2041 1.0633 0.9130 0.9130 0.4898 0.3925 0.2609 0.2609 0.1763 0.1763
0.1288 0.1288 0.0945 0.0945 0.0841 0.0608
free energy = -0.177984447922E+04 energy without entropy= -0.177939925690E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 18) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.1386650E-01 (-0.6198794E-01)
number of electron 1185.0000209 magnetization
augmentation part 61.1986882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4650
2.2832 0.9665 0.9665 0.9130 0.6404 0.4284 0.2965 0.2965 0.1815 0.1815
0.1692 0.1232 0.1232 0.0962 0.0962 0.0820 0.0609
free energy = -0.177983061271E+04 energy without entropy= -0.177942577651E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 19) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.3755024E-01 (-0.3210802E-01)
number of electron 1185.0000214 magnetization
augmentation part 61.2146444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4611
2.3589 1.0698 1.0698 0.7795 0.6379 0.5039 0.3071 0.3071 0.1916 0.1916
0.1743 0.1274 0.1274 0.1155 0.0982 0.0982 0.0814 0.0609
free energy = -0.177979306247E+04 energy without entropy= -0.177939877070E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 20) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) : 0.1202580E-01 (-0.1054329E-01)
number of electron 1185.0000215 magnetization
augmentation part 61.1620623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4625
2.3871 1.1249 1.1249 0.7957 0.6079 0.6079 0.3284 0.3284 0.2450 0.1851
0.1851 0.1722 0.1249 0.1249 0.1044 0.0991 0.0991 0.0813 0.0609
free energy = -0.177978103667E+04 energy without entropy= -0.177937400021E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 21) ---------------------------------------
eigenvalue-minimisations : 1844
total energy-change (2. order) :-0.2494299E-03 (-0.3725781E-02)
number of electron 1185.0000213 magnetization
augmentation part 61.1767536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4653
2.4045 1.2125 1.2125 0.7342 0.7342 0.5103 0.4617 0.2982 0.2982 0.2033
0.1889 0.1889 0.1679 0.1247 0.1247 0.1000 0.1000 0.0989 0.0812 0.0609
free energy = -0.177978128610E+04 energy without entropy= -0.177937131411E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 22) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) :-0.1576318E-02 (-0.2601001E-02)
number of electron 1185.0000215 magnetization
augmentation part 61.1862395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4691
2.4240 1.2346 1.2346 0.7974 0.7974 0.5040 0.5040 0.3954 0.2939 0.2939
0.1874 0.1874 0.1638 0.1465 0.1236 0.1236 0.0986 0.0993 0.0993 0.0812
0.0609
free energy = -0.177978286242E+04 energy without entropy= -0.177937512245E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 23) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) : 0.1497295E-02 (-0.2438430E-02)
number of electron 1185.0000213 magnetization
augmentation part 61.1857172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4698
2.4407 1.3127 1.3127 0.7669 0.7669 0.7117 0.4448 0.4448 0.2972 0.2972
0.1965 0.1965 0.1683 0.1683 0.1237 0.1237 0.1240 0.0609 0.0812 0.0990
0.0990 0.0980
free energy = -0.177978136512E+04 energy without entropy= -0.177936874700E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 24) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) : 0.5837210E-03 (-0.1222413E-02)
number of electron 1185.0000214 magnetization
augmentation part 61.1844805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4733
2.4376 1.3422 1.3422 0.8855 0.8855 0.6696 0.4867 0.4867 0.3165 0.3165
0.2450 0.1866 0.1866 0.1731 0.1405 0.1236 0.1236 0.0609 0.0812 0.1001
0.1001 0.0982 0.0982
free energy = -0.177978078140E+04 energy without entropy= -0.177936878584E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 25) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.8132243E-04 (-0.8011899E-03)
number of electron 1185.0000214 magnetization
augmentation part 61.1847476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4801
2.4784 1.4495 1.4495 0.8953 0.8953 0.7889 0.4990 0.4990 0.3227 0.3227
0.2801 0.1907 0.1907 0.1763 0.1529 0.1529 0.1234 0.1234 0.0609 0.0812
0.0995 0.0995 0.0980 0.0922
free energy = -0.177978070008E+04 energy without entropy= -0.177937195020E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 26) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) : 0.4091492E-03 (-0.3308341E-03)
number of electron 1185.0000214 magnetization
augmentation part 61.1902552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4854
2.4625 1.4650 1.4650 1.0009 1.0009 0.6265 0.6265 0.4929 0.4929 0.3118
0.3118 0.2487 0.1917 0.1917 0.1663 0.1663 0.1361 0.1235 0.1235 0.0609
0.0812 0.0996 0.0996 0.0979 0.0916
free energy = -0.177978029093E+04 energy without entropy= -0.177936577433E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 27) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) : 0.1150747E-03 (-0.2242990E-03)
number of electron 1185.0000215 magnetization
augmentation part 61.1835419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4996
2.4927 1.6324 1.6324 1.0105 1.0105 0.7259 0.7259 0.4977 0.4977 0.3132
0.3132 0.3052 0.2133 0.1904 0.1904 0.1620 0.1620 0.1375 0.1234 0.1234
0.0609 0.0812 0.0996 0.0996 0.0979 0.0917
free energy = -0.177978017585E+04 energy without entropy= -0.177936534948E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 28) ---------------------------------------
eigenvalue-minimisations : 1844
total energy-change (2. order) : 0.2543908E-04 (-0.1520173E-03)
number of electron 1185.0000214 magnetization
augmentation part 61.1876694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4997
2.5101 1.6701 1.6701 1.0209 1.0209 0.7440 0.7440 0.5906 0.4466 0.3853
0.3123 0.3123 0.2604 0.1886 0.1886 0.1917 0.1598 0.1598 0.1372 0.1234
0.1234 0.0609 0.0812 0.0995 0.0995 0.0979 0.0917
free energy = -0.177978015041E+04 energy without entropy= -0.177936612107E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 29) ---------------------------------------
eigenvalue-minimisations : 1684
total energy-change (2. order) : 0.7558202E-04 (-0.5418110E-04)
number of electron 1185.0000214 magnetization
augmentation part 61.1861945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4979
2.5220 1.7042 1.7042 0.9961 0.9961 0.8736 0.6336 0.6336 0.5213 0.3726
0.3654 0.3072 0.3072 0.2142 0.1895 0.1895 0.1825 0.1652 0.1234 0.1234
0.1472 0.1387 0.0609 0.0812 0.0995 0.0995 0.0979 0.0917
free energy = -0.177978007483E+04 energy without entropy= -0.177936733726E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 30) ---------------------------------------
eigenvalue-minimisations : 1276
total energy-change (2. order) :-0.1376938E-04 (-0.1288686E-04)
number of electron 1185.0000214 magnetization
augmentation part 61.1855370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5015
2.5347 1.9733 1.4030 0.9736 0.9736 0.9481 0.9481 0.5784 0.5784 0.3920
0.3920 0.3101 0.3101 0.2526 0.2022 0.1887 0.1887 0.1697 0.1603 0.1516
0.1234 0.1234 0.1380 0.0609 0.0812 0.0995 0.0995 0.0979 0.0917
free energy = -0.177978008860E+04 energy without entropy= -0.177936592714E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 31) ---------------------------------------
eigenvalue-minimisations : 1124
total energy-change (2. order) :-0.4235852E-05 (-0.1665722E-04)
number of electron 1185.0000214 magnetization
augmentation part 61.1889201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5031
2.5481 2.0006 1.4213 1.0453 1.0453 1.0255 0.8141 0.6512 0.6512 0.4184
0.4184 0.3125 0.3125 0.3042 0.2061 0.1890 0.1890 0.1864 0.1597 0.1514
0.1234 0.1234 0.0609 0.1368 0.1275 0.0812 0.0996 0.0996 0.0979 0.0917
free energy = -0.177978009284E+04 energy without entropy= -0.177936761544E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 32) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.8394614E-05 (-0.4262252E-05)
number of electron 1185.0000214 magnetization
augmentation part 61.1889201 magnetization
free energy = -0.177978008444E+04 energy without entropy= -0.177936685747E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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321 -35.6626
E-fermi : 1.4570 XC(G=0): -8.6818 alpha+bet : -8.4775
k-point 1 : 0.0000 0.0000 0.0000
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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 1456.59551 1456.59551 1456.59551
Ewald -9895.66920-12085.22831 -9512.19166 138.76651 -322.12411 565.11395
Hartree 10341.70371 9451.55004 10336.68357 284.52868 -110.81498 134.66808
E(xc) -5067.35070 -5067.45333 -5067.01683 -0.25156 -2.13198 -0.29412
Local -16327.30813-13377.80784-16689.71495 -421.51140 437.86238 -672.27990
n-local -995.30592 -1083.03924 -932.03170 -5.91463 7.64293 32.01860
augment 383.92370 392.98660 369.89734 1.38018 -1.32610 -2.36961
Kinetic 20139.01498 20353.49671 20038.36306 27.42659 28.01923 -48.93256
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 35.6039571 41.1001290 0.5843368 24.4243590 37.1273707 7.9244433
in kB 16.3210508 18.8405264 0.2678632 11.1962612 17.0193920 3.6326086
external PRESSURE = 11.8098135 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3495.11
direct lattice vectors reciprocal lattice vectors
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0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
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length of vectors
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0.249E+01 0.176E+02 -.200E+02 -.224E+01 -.232E+02 0.223E+02 -.415E+00 0.544E+01 -.226E+01 0.472E-03 -.452E-04 0.210E-02
-.126E+02 0.812E+01 0.382E+02 0.135E+02 -.865E+01 -.435E+02 -.118E+01 0.483E+00 0.523E+01 0.907E-03 -.193E-03 0.317E-02
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0.227E+02 -.640E+02 0.241E+02 -.232E+02 0.708E+02 -.256E+02 0.117E+01 -.579E+01 0.198E+01 0.980E-02 -.115E-01 -.540E-02
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0.687E+02 -.251E+02 0.295E+02 -.743E+02 0.235E+02 -.301E+02 0.553E+01 0.211E+01 -.712E+00 0.118E-02 -.771E-02 -.248E-02
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-----------------------------------------------------------------------------------------------
-.752E+02 0.149E+03 0.304E+01 0.664E-12 0.180E-11 -.483E-12 0.749E+02 -.149E+03 -.333E+01 0.245E+00 -.127E+00 0.295E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.50755 0.29965 2.54021 -0.507375 1.197877 2.185202
3.53899 3.67424 8.67514 0.564589 -0.123065 -0.290276
11.04568 3.58871 9.13156 -0.804534 0.389651 -3.136817
4.93383 3.75902 8.50464 4.165916 2.770590 0.920158
11.41405 7.42638 7.42008 8.693931 -6.957447 -3.076792
3.70774 5.97458 12.84951 0.233760 -1.418782 0.618150
1.01446 10.11320 12.14561 2.333546 3.090037 -2.483896
3.21922 0.52605 6.30588 6.135197 -4.683228 -1.423144
10.41789 14.96819 5.29939 -0.886376 0.280924 0.547909
2.90748 11.40944 1.17093 -0.297417 0.807271 0.558781
10.78534 3.78935 7.81954 2.744943 -0.332652 6.081553
9.65573 9.90061 2.09055 -1.305316 2.157774 0.917663
9.74693 5.53817 1.56583 -5.851292 7.826866 1.026079
7.14836 7.01207 12.03872 0.157303 -0.549020 0.163503
5.16957 14.37830 2.56604 -1.755137 2.198546 -2.829534
4.63052 14.91343 1.11667 5.344073 -5.117310 0.581208
12.70064 5.27408 9.46777 1.678586 0.763686 2.633609
12.41734 2.81502 5.50596 6.538958 -0.769703 -1.047335
1.44382 11.22843 11.34668 -0.291713 -2.649166 0.455226
9.42820 13.71100 12.57705 -1.746688 0.969780 -1.331436
9.30806 0.32557 10.70705 -0.200379 -0.175901 0.717900
5.73467 10.71421 5.66609 0.475980 -0.545774 1.945361
6.70986 5.61757 11.71405 -0.028089 2.560632 0.900168
7.96022 7.07686 13.25224 -2.657720 0.388113 -1.616009
11.42678 11.00454 8.24201 -0.322072 0.610421 -1.155058
13.18330 -0.01399 12.17233 -0.741913 -0.147380 -0.207077
1.10042 0.24752 13.54783 -0.218635 -1.884890 1.182004
4.72405 12.75971 9.70951 0.269707 -0.028883 -0.323738
9.56815 6.62520 4.15881 -0.942428 1.667164 0.269490
3.56834 3.05873 5.19441 -0.744810 -1.078928 -0.722053
11.18075 12.11611 0.97852 -0.658385 0.752305 0.364272
4.54518 8.81055 0.48428 1.756144 1.614855 -0.759495
14.18770 15.31433 1.45738 -1.240300 0.513026 -1.650937
5.60754 1.73645 1.28674 0.754587 -0.416569 -1.244681
15.83537 4.23791 5.88979 0.523832 1.409628 -0.446385
14.95178 3.07076 2.84349 2.796330 -0.023766 1.460260
1.39794 5.75739 9.16792 -0.058914 -1.253888 -0.817096
4.20551 7.22301 8.02574 0.063728 -0.153918 -0.207555
2.13034 8.22568 10.40916 0.425591 -1.140660 -0.602651
4.35440 0.72390 9.32081 0.478543 0.060397 0.118871
3.63710 1.21434 2.94910 -1.017952 0.535194 -0.411445
14.04047 1.65567 7.90005 0.186645 -0.158598 -0.107504
2.36148 3.15031 12.27114 0.741416 -0.598060 -0.149049
11.46406 8.70650 6.03893 -0.012279 0.104617 -0.333755
15.12613 13.45935 8.54208 0.438399 -0.208116 0.092214
0.09595 13.74450 12.61391 0.308356 0.498579 -1.603926
12.79392 12.05489 11.44481 0.609038 0.646571 0.998143
6.89548 10.93703 11.27177 0.312457 -0.818518 -0.438424
6.68162 13.08090 0.57377 -0.862947 -2.603542 -0.800842
0.44565 0.32335 6.57259 -5.341286 -0.690856 -5.900369
6.80963 1.22407 11.62373 1.296528 -1.105558 7.190716
6.55879 7.35911 4.67318 0.006344 0.684824 1.643288
1.85740 3.33825 8.44377 -0.161762 -2.220520 -1.163581
15.01972 15.22984 2.94083 1.211140 3.843928 5.743391
10.18553 14.67192 6.96631 -2.925725 -2.597154 -1.961102
15.11650 1.97610 9.28233 -0.885367 0.419983 2.336864
1.83120 14.70838 8.08631 -0.290125 -1.841349 1.154478
0.91751 4.14018 12.48609 -2.177660 1.380374 2.235397
15.65260 5.26879 1.26486 -0.746837 1.224944 0.604568
2.01148 10.03556 1.85838 -1.618252 -3.080705 1.001250
15.43948 5.55435 4.26314 2.002111 0.646842 0.634716
4.20738 8.22829 3.48208 -0.242848 0.036135 -2.899312
14.56542 6.03734 6.77705 3.328657 2.115236 0.092392
3.03998 7.40685 12.06590 -0.602131 -0.162967 -3.145611
15.62588 9.63255 12.94826 -0.805005 -1.749520 4.210148
1.12627 12.46468 4.59363 0.277184 1.684929 0.882554
15.96320 9.78008 4.06137 -0.309384 -1.632428 -0.708726
1.63581 10.16159 6.54929 4.187997 -10.669522 -10.407338
1.15920 0.58187 10.48165 -0.116310 0.437208 -0.614740
3.30245 15.66513 1.65863 -6.461592 3.604783 3.324765
6.62537 3.08266 0.46106 3.330045 -1.560251 1.698628
7.92631 3.19052 2.70131 -6.255692 6.950831 2.076544
7.65337 0.71625 5.25732 0.316329 0.462377 0.273611
3.57022 14.11599 10.17696 0.540467 -0.710405 0.323799
4.42612 0.77077 11.17144 -0.935174 -0.901913 2.576647
4.29400 5.06187 0.74226 -2.011370 -1.226334 2.348634
5.72677 2.75252 6.05091 1.718541 1.285944 -2.778886
11.20596 9.24209 1.80903 1.495008 -3.400623 1.062467
11.74227 9.89563 9.57963 2.557634 0.066562 -1.425780
4.42491 5.16705 10.74589 -0.684114 0.685151 0.900900
3.94450 11.88972 12.31620 -0.363218 -1.318828 0.877381
8.07408 10.80862 1.64291 3.130277 -1.503412 1.172846
5.81000 10.85544 3.91807 -0.506883 0.277651 -1.410513
5.65022 13.80175 4.50375 -0.238126 -1.589145 1.796564
4.60551 7.15894 6.29710 -2.468988 -0.998694 -1.294296
6.30534 9.77064 12.68086 0.554987 -0.825215 -3.662276
6.27702 8.78448 10.27350 1.748397 -1.114535 -0.868315
4.78150 14.22571 12.67187 -0.217593 6.794364 2.114058
9.46270 1.01081 1.96470 3.969131 0.862555 -1.495278
12.26663 1.90999 12.73326 6.011871 4.675794 4.340127
9.40568 0.06487 12.66509 -3.189496 -3.631320 -6.591622
10.84217 15.32887 3.70122 -0.981104 1.460433 -2.387870
10.07061 3.53110 6.22468 -1.285372 1.132763 -1.053791
12.35169 14.70257 8.85778 -0.121488 -3.119872 -1.433890
13.77337 11.79055 9.97355 -0.510877 -1.863070 0.206444
11.97020 4.04785 10.72266 1.139808 -0.074347 -0.284148
11.73683 6.55268 12.18877 -1.731601 -1.594425 -0.676585
14.05281 9.47724 1.85937 0.330348 -1.750381 2.214797
9.06246 4.94938 4.75265 -1.421460 1.590604 -1.037409
13.43006 6.62781 2.29934 -2.714491 0.368370 1.280797
12.69132 4.91076 7.64609 -1.082396 1.394309 -0.537479
1.01677 8.52570 8.65933 3.811033 0.163858 -1.948468
9.65394 6.12190 9.02809 9.726357 0.419855 15.491362
14.44029 6.89013 12.83103 -1.537865 -0.245777 0.258103
10.12445 8.52549 10.64534 -9.365159 2.439547 4.641585
15.56143 13.09920 0.55790 0.182176 -1.001800 3.678858
11.04691 11.48672 2.70230 -0.099530 -0.178764 0.704941
14.62147 13.84513 6.80906 2.688516 -1.463107 -1.534862
0.53133 5.32276 11.58846 0.363962 -0.086014 -0.502094
1.20930 8.99372 0.81726 0.957504 2.181027 2.081056
0.00462 4.03276 0.33055 2.760364 -1.957442 -2.377360
14.21741 6.46919 3.74956 -1.209749 -0.036315 1.547756
4.51659 1.89374 5.21681 -0.982104 0.932644 0.344415
5.81690 3.23221 9.51846 -3.443185 2.267673 -2.923229
6.85497 1.32869 10.46467 0.532588 0.309612 -4.467636
9.08794 5.25455 10.22719 1.354567 0.299037 0.774552
11.23712 1.45274 11.78018 -3.394111 -2.254126 -2.780039
5.08115 10.14941 0.02059 -2.044981 -0.921379 1.935990
2.75933 9.89174 3.32940 -0.170877 -1.125738 -2.827816
0.56303 8.45727 3.36763 0.764183 0.892348 -0.404157
5.75315 3.98089 4.97676 0.777147 1.237569 1.371887
0.36822 9.73223 5.59495 -0.942209 -0.555581 1.218419
4.67546 6.99309 2.57827 -1.261426 1.329800 -0.534096
4.10575 15.70322 6.05980 -5.253181 3.420716 1.753671
5.47119 4.86188 7.75085 -1.535914 -4.675727 2.080474
2.97658 10.32711 5.68353 -0.012063 1.000229 -0.245203
3.95063 7.92556 4.96365 -0.943658 -0.792592 3.730222
0.95055 4.42103 9.07218 -1.523159 3.265306 1.613271
4.53225 6.80476 10.65443 -0.799703 -0.968535 0.435234
2.30832 8.73208 12.62416 0.112344 -0.016137 1.342730
5.89104 13.71058 6.18665 -0.429323 0.737504 -4.447686
5.20471 15.19087 11.24545 -1.035034 -2.000522 1.868533
0.30410 11.36277 3.78825 0.216612 0.216193 -0.856828
15.02749 0.72144 3.99200 -0.149077 -6.281010 -1.598748
7.46040 15.52344 1.22137 1.475976 1.106424 -0.100977
2.17093 13.65239 9.50370 -0.655061 1.082730 -0.945186
6.19765 7.40952 6.12671 1.296056 -0.467571 -1.717508
1.80539 0.13070 8.94163 -1.376586 -0.708031 -0.178056
3.83499 10.55713 11.53849 0.346450 1.679318 0.468517
3.31881 13.57600 12.07556 1.422735 -0.616856 -1.080013
0.08820 3.16489 3.77891 -2.060408 -0.589467 -2.171154
15.56098 0.37491 10.27519 0.979205 1.763661 -1.423672
8.06734 3.80991 0.37064 -0.868062 -0.999644 0.210940
13.49848 2.04130 0.18126 -2.403204 -1.316287 -1.557898
8.85433 5.98893 7.99604 -13.788833 -2.771126 -17.989495
10.17820 6.18057 12.04784 3.255233 0.701908 1.162694
3.36506 4.57911 2.06803 2.246785 0.639879 -3.980145
7.24239 2.18591 4.64414 0.210768 -1.980199 0.442785
2.95809 5.46067 5.97676 1.419380 1.399407 0.786138
12.07188 11.31881 3.88018 -1.320035 0.193487 -0.688643
8.41780 4.17856 6.13171 1.358736 -1.296218 -0.894294
10.42421 7.44873 7.92690 -11.689166 -0.404565 8.178860
11.00948 15.32661 8.10235 2.775927 1.052228 2.934110
9.01142 3.85080 3.50245 3.227854 2.325953 2.387355
12.74549 6.80730 13.44102 1.109203 0.657792 -1.137183
5.07911 9.57980 3.16984 2.254635 1.806489 -0.058897
8.54474 11.22228 13.35026 0.760704 -0.012277 1.738286
5.50234 4.00728 0.04142 -5.583742 4.565752 -0.901936
7.13502 11.27909 2.95481 0.947761 -0.761024 -1.707092
8.94037 6.62480 1.77482 6.413424 -8.366576 -2.084761
13.43770 9.82649 9.80171 -2.554585 2.212431 0.190862
7.79562 8.75789 9.56643 -3.889413 -0.627341 1.102595
12.00318 8.00437 2.59051 -1.232654 0.878768 0.013701
11.49852 7.90953 10.37242 4.176880 -1.060180 0.116771
8.14776 0.68434 8.50793 -0.252066 0.909026 -0.440336
9.98246 9.79880 9.61622 2.109414 -1.349158 2.342201
3.58302 12.34708 0.79431 -0.957775 -1.378226 -0.720429
8.12108 1.90701 1.98564 -0.109075 -5.541693 -1.859756
12.61408 9.92121 1.24483 -1.540895 0.129158 -0.324593
6.54549 4.22821 2.68847 2.190956 -2.817054 -1.166315
7.90237 15.47923 13.55267 -2.058173 -0.404257 -1.419649
4.70975 9.16240 10.12743 3.486587 -0.185956 -0.623223
12.40086 13.03579 9.07777 0.503691 1.121011 -0.386641
3.19050 0.57565 12.29691 3.373809 -0.395899 -2.160534
1.52562 15.12443 0.80742 1.073915 1.673326 -1.269067
5.71987 12.99081 12.94715 1.771350 -2.361631 0.855592
9.59148 15.50739 2.51917 0.984254 -1.574543 2.160619
10.61141 1.93696 2.65432 -0.746527 -1.827316 -0.579178
0.79354 1.24289 2.28893 1.645976 -2.007878 0.541819
9.84082 0.75688 0.23893 2.584456 4.660517 7.437438
13.25705 14.51631 6.59494 -1.268406 0.610744 0.900413
10.53529 4.95166 5.39708 2.821589 -3.071702 1.755032
14.11703 2.49233 5.11049 -8.428534 0.851542 1.706742
10.45260 2.10730 5.58837 0.299594 -0.443719 0.375168
12.27668 15.10662 3.18705 0.915719 -0.541198 -0.011659
14.15666 2.54215 10.53033 1.160188 0.557389 -1.326779
1.63087 15.49907 3.99045 0.240115 -1.204110 -2.494993
12.08541 3.67266 12.33512 -0.118388 0.262534 -1.877854
12.11649 8.42828 7.44406 4.972729 6.438304 -1.711103
14.02773 5.92292 11.44318 -1.231803 -1.335347 5.456296
0.21441 5.49648 2.75951 1.693356 0.101872 0.698681
14.33984 7.88437 1.65045 -1.245542 -0.739731 -0.219208
14.68923 8.41259 12.42394 0.354134 1.230962 -0.934158
14.07580 5.33983 1.57145 -1.084767 -1.092416 -1.717821
15.70461 6.91292 5.90483 -2.009196 -1.964296 -0.037436
11.81338 5.97615 2.43306 1.707452 0.468658 -0.324682
14.47010 9.85942 3.37420 -1.611094 0.285269 -0.056370
13.92471 6.21128 10.19485 -0.972818 0.276519 -7.339360
9.04534 13.66102 7.46632 0.508165 -0.822335 -0.485554
2.06390 8.68364 7.38297 -2.002701 -0.952110 1.391178
13.32038 5.34688 6.01102 -2.709550 -0.507094 0.642842
15.67589 6.41648 0.05837 0.714401 0.511607 0.275793
9.20551 8.76519 11.98372 2.643362 -0.169160 -2.110944
-0.03279 9.37259 9.28362 -2.945112 0.716708 0.575738
8.47328 14.17238 11.71934 1.259259 -1.052942 1.235402
15.03998 10.05147 0.79302 1.866935 2.027361 -3.716213
0.50830 13.19948 1.98815 -2.215493 0.479187 -2.032734
7.92909 0.37349 7.27714 0.377462 -0.953685 -1.187754
9.82597 11.85956 6.38213 -0.391744 1.516734 0.302144
0.45169 2.49125 8.01944 1.309551 -1.067234 2.162060
7.30698 10.46694 0.16942 1.056783 -0.510055 1.142951
1.32469 11.06643 7.52097 -3.760328 11.717820 11.226452
15.80050 13.47455 5.64502 -1.600933 -0.300260 0.784432
14.09479 12.55480 0.56164 0.602330 0.218725 -0.080877
15.31583 11.57279 10.47050 -2.019965 0.790610 -0.676630
13.40758 15.28820 9.80965 -0.452423 1.199071 -0.189296
1.88530 12.05758 11.85151 0.211040 0.834904 0.554897
1.69951 11.17367 10.25146 0.069365 -0.268903 0.820402
0.28851 11.76613 11.10471 -0.715972 -0.617685 -0.533025
10.24557 14.63562 12.91159 0.384703 -0.284081 -0.239561
9.07937 13.47324 13.59670 0.390352 0.081841 0.041155
10.08851 12.96115 12.16944 0.760531 -0.402931 -0.222448
8.53950 15.70375 10.22980 0.323048 0.247300 0.476972
9.20236 1.37977 10.36883 0.200966 -0.393439 0.621101
10.29423 -0.00712 10.39493 0.208570 -0.133489 -0.055112
5.57021 9.68220 6.01733 0.323541 -0.003233 -0.294899
6.57915 11.15575 6.20135 0.074647 0.291674 0.013923
4.77414 11.19284 5.91094 0.001856 0.232805 0.096125
5.73916 5.71452 12.32688 0.431860 -0.172654 -0.441829
6.56958 5.33195 10.68556 0.097277 -0.084592 -0.873079
7.26890 4.88170 12.25452 0.992799 -0.553516 0.336541
8.11341 8.06262 13.62830 0.086786 0.477000 0.704822
7.53458 6.31412 0.25966 -0.173955 -0.334439 0.637384
8.94690 6.69352 12.99406 0.811631 -0.569204 -0.447600
12.23310 11.21230 7.56222 0.126678 0.281483 -0.501545
10.74084 10.20899 7.94217 -0.177772 0.468504 -1.580968
10.78929 11.84067 8.53772 0.094423 -0.184826 -0.289965
13.77345 0.59053 11.47065 0.035646 -0.193273 0.150249
13.60124 15.63609 13.10520 0.018163 -0.154737 -0.233659
12.30850 15.47056 11.73766 0.781594 0.332620 0.519935
1.47222 0.02965 12.55237 -0.139872 -0.232842 -0.292731
0.02809 0.52428 13.52746 0.254538 -0.270198 0.539766
1.71237 1.00861 0.28299 0.354106 1.998427 0.036506
5.37717 12.90180 8.83789 -0.012924 0.363237 -0.208055
5.41663 12.71279 10.55619 0.358243 -0.243211 -0.052796
4.16346 11.81532 9.55589 0.132439 0.290193 0.106390
9.06544 7.36438 3.49442 0.280347 -0.612290 0.947099
9.92205 7.10296 5.08767 -0.435568 -0.134964 -0.270443
10.49608 6.23698 3.68009 -0.331111 0.461872 -0.042622
3.75845 3.51433 6.14495 -0.592857 1.302423 0.823861
3.66441 3.78523 4.36314 0.126376 -0.540596 0.176795
2.54813 2.60806 5.24998 0.099816 0.222562 -0.019488
11.26753 13.17753 0.82422 -0.113514 0.564528 -0.253849
12.11349 11.63358 0.74133 0.793405 0.414697 -0.345848
10.39415 11.53973 0.46242 0.145489 0.834924 -0.166319
3.72631 8.86104 1.16902 -0.416682 0.429527 0.440958
4.18089 8.34556 13.24066 0.185326 -0.409365 -0.427514
5.40007 8.31202 0.88542 0.406190 -0.783462 0.673618
13.65365 0.25821 1.55545 -0.186596 0.235677 -0.213738
14.87861 15.33514 0.63410 0.320488 0.012189 -0.499503
13.53146 14.45665 1.48037 -0.496036 -0.338582 -0.473206
6.05123 0.79278 1.65100 -0.136534 0.582919 -0.532151
4.57264 1.61476 0.90097 0.957142 0.287760 -0.408260
5.55448 2.44120 2.11062 -0.309841 0.207021 0.696556
0.56335 4.73764 6.57611 -0.262751 -0.169275 -0.836030
14.86475 3.99297 6.33855 0.161341 -0.044975 0.055933
0.13622 3.22591 5.61623 0.406851 0.116261 -0.085952
14.36723 3.97087 2.82144 -0.519625 0.508501 0.197737
15.40432 2.89047 1.86824 -0.204436 -0.102812 -0.266874
14.24624 2.30837 3.07981 -0.457011 -1.113148 0.259861
1.73319 5.99761 8.16533 0.193192 0.648893 -0.574047
0.56714 6.29937 9.52761 -1.241482 0.985855 0.512753
2.19416 5.82282 9.87177 0.775008 0.263787 0.609477
1.51767 15.74401 4.93495 -0.361922 0.939677 -0.560610
0.86278 1.31426 5.64364 -1.806060 -1.394224 1.470635
15.84183 15.87154 5.50255 0.999089 1.407673 1.302579
4.82978 6.38579 8.32277 0.469757 -0.077694 0.290564
4.36093 8.05203 8.69685 0.244063 0.762406 -0.227674
3.21794 6.83029 8.07363 -0.651187 -0.209551 0.026801
2.45389 9.19851 10.77292 -0.254995 0.261033 -1.096168
2.79659 7.93688 9.52918 -0.697411 -0.444157 0.796548
1.06640 8.02283 10.69444 0.842723 -0.348714 -0.246217
5.18069 0.04654 9.10530 0.371579 -0.011915 -0.327424
3.36738 0.31200 9.04314 0.813678 0.319700 0.224669
4.46742 1.63386 8.72678 0.130550 0.019287 0.132775
4.42949 0.77021 3.51519 0.853535 -0.550910 0.213928
3.91315 2.20080 2.54575 -0.447704 -0.393323 -0.126086
2.86019 1.46799 3.68773 -0.113663 -0.607828 -0.537594
13.24795 2.39148 7.96310 -0.575363 0.007692 -0.145967
14.56883 1.67793 6.94881 -0.977744 -0.038779 -0.077569
13.75438 0.69737 8.32411 -0.872953 -0.633915 -0.611305
2.39989 2.16182 12.70698 -0.165389 -0.184536 0.030751
2.58470 3.05441 11.19820 -0.258402 -0.053892 -0.089238
3.23358 3.68860 12.65450 -0.173656 0.211647 0.283897
11.28710 9.72731 5.73508 0.702411 1.015747 0.427993
12.12135 8.12295 5.44065 0.258496 -0.261123 -1.312479
10.46903 8.26924 6.20154 -0.075621 0.557469 -1.359373
15.54915 14.26386 9.15264 0.931552 0.469517 -0.262044
14.20846 13.65328 9.19382 0.590235 -0.604040 -0.570945
15.71828 12.52199 8.67160 -0.106742 0.499590 -0.400381
15.55266 13.37526 11.73347 0.109902 -0.305921 0.462361
15.88045 14.80999 12.57447 -0.208517 0.145932 0.150027
1.17112 13.69993 12.44734 -0.007947 -0.004530 -0.003147
11.92456 11.43356 11.53469 -0.863960 -0.364322 0.262900
12.53668 13.11962 11.49355 -0.038286 -0.173597 0.457548
13.57428 11.76780 12.17119 -0.771419 0.217677 0.674123
6.34612 11.02447 10.32307 -0.010597 -0.145854 0.198699
6.72779 11.82696 11.84641 0.178202 0.926707 0.033223
7.96488 10.80458 11.07665 -0.038461 -0.133396 0.134500
6.88004 14.07219 0.72174 -0.223035 2.561761 0.482571
6.19382 12.64802 1.45266 -0.413095 0.003793 -0.538999
7.66877 12.65142 0.32450 -0.765480 -0.042176 -0.472537
15.71277 0.69360 7.22116 -0.078392 0.351916 0.473309
0.44263 14.95962 6.81439 0.854336 1.165459 -0.543715
1.40817 0.40591 6.75353 4.573310 0.453714 1.403528
7.50030 1.91873 12.46651 -1.268918 -0.180237 -1.216878
5.55428 1.46173 12.23091 -0.739436 0.095701 -0.803166
6.90838 0.10146 12.32582 0.075345 1.453215 -0.979948
6.91369 8.32186 4.25294 -0.221019 -0.326117 0.558951
7.21375 6.59613 4.35406 1.587025 -0.886200 0.667388
5.72671 6.92503 4.19489 -1.042833 -0.058171 -1.148572
-----------------------------------------------------------------------------------
total drift: -0.002912 -0.076447 0.007006
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1779.7800844433 eV
energy without entropy= -1779.3668574739 energy(sigma->0) = -1779.64234212
d Force = 0.1319280E+02[-0.404E+02, 0.668E+02] d Energy = 0.2983681E+01 0.102E+02
d Force = 0.6127585E+03[ 0.210E+03, 0.102E+04] d Ewald = 0.5935631E+03 0.192E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -2.983681 1 .order -13.192800 -66.830176 40.444575
(g-gl).g = 0.142E+03 g.g = 0.145E+03 gl.gl = 0.177E+03
g(Force) = 0.145E+03 g(Stress)= 0.000E+00 ortho =-0.796E+01
gamma = 0.80089
trial = 0.48353
opt step = 0.23231 (harmonic = 0.30123) maximal distance =0.15640037
next E = -1791.718398 (d E = -14.92199)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) :-0.4370868E+01 (-0.3434396E+03)
number of electron 1185.0000035 magnetization
augmentation part 61.4087150 magnetization
free energy = -0.178415096056E+04 energy without entropy= -0.178404922852E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) :-0.4402987E+02 (-0.1929888E+02)
number of electron 1185.0000114 magnetization
augmentation part 61.0142845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3264
0.3264
free energy = -0.182818083527E+04 energy without entropy= -0.182815066698E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------