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 06:44:41
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 = MD VASP nVT 20000fs, 2fs, 298C MLFF 1*GPU
PREC = Normal
ENCUT = 400.000
IBRION = 0
NSW = 10000
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
ISYM = 0
SMASS = 0
POTIM = 2
NBLOCK = 1
TEBEG = 298.0
NWRITE = -1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 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
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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: MD VASP nVT 20000fs, 2fs, 298C MLFF 1*GP
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
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
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
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
----------------------------------------------------------------------------------------
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 = MD VASP nVT 20000fs, 2fs, 298C MLFF 1*GP
POSCAR = MD VASP nVT 20000fs, 2fs, 298C MLFF 1*GP
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 = 10000 number of steps for IOM
NBLOCK = 1; KBLOCK = 10000 inner block; outer block
IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 12 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 2.0000 time-step for ionic-motion
TEIN = 298.0 initial temperature
TEBEG = 298.0; TEEND = 298.0 temperature during run
SMASS = 0.30 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.79E+14 period in steps = 0.40E+02 mass= 0.587E-27a.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 = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
molecular dynamics for ions
using nose mass (canonical ensemble)
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
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
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
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
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
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
Broyden mixing:
rms(total) = 0.95011E+01 rms(broyden)= 0.94881E+01
rms(prec ) = 0.12371E+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 = -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
Broyden mixing:
rms(total) = 0.65934E+01 rms(broyden)= 0.65804E+01
rms(prec ) = 0.85865E+01
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 = -30571.30983916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3523.64157987
PAW double counting = 75295.51066795 -74552.53570788
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
Broyden mixing:
rms(total) = 0.51604E+01 rms(broyden)= 0.51492E+01
rms(prec ) = 0.64658E+01
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 = -30512.97283835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3525.17556278
PAW double counting = 82114.66625947 -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
Broyden mixing:
rms(total) = 0.44910E+01 rms(broyden)= 0.44806E+01
rms(prec ) = 0.56228E+01
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 = -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
Broyden mixing:
rms(total) = 0.42343E+01 rms(broyden)= 0.42236E+01
rms(prec ) = 0.52573E+01
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 = -30713.85783980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.45829714
PAW double counting = 90927.21821265 -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
Broyden mixing:
rms(total) = 0.37103E+01 rms(broyden)= 0.37015E+01
rms(prec ) = 0.48427E+01
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 = -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 = -7069.29863494
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
Broyden mixing:
rms(total) = 0.22319E+01 rms(broyden)= 0.22249E+01
rms(prec ) = 0.28297E+01
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 = -30793.46976549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3544.86455349
PAW double counting = 95945.49629122 -95197.26330422
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
Broyden mixing:
rms(total) = 0.27684E+01 rms(broyden)= 0.27603E+01
rms(prec ) = 0.36012E+01
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 = -30830.58440636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3547.41713347
PAW double counting = 97916.80425909 -97167.87956557
entropy T*S EENTRO = -0.04884357
eigenvalues EBANDS = -7006.54023263
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
Broyden mixing:
rms(total) = 0.23074E+01 rms(broyden)= 0.22974E+01
rms(prec ) = 0.30583E+01
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 = -30837.93903642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3548.39591593
PAW double counting = 99085.54465310 -98335.99568545
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
Broyden mixing:
rms(total) = 0.22544E+01 rms(broyden)= 0.22480E+01
rms(prec ) = 0.30276E+01
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 = -30855.73102767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3549.93008206
PAW double counting = 100002.88421077 -99253.01637511
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
Broyden mixing:
rms(total) = 0.15989E+01 rms(broyden)= 0.15899E+01
rms(prec ) = 0.20615E+01
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 = -30860.70370736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3550.16907294
PAW double counting = 100463.92654676 -99713.71626337
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
Broyden mixing:
rms(total) = 0.17862E+01 rms(broyden)= 0.17818E+01
rms(prec ) = 0.22836E+01
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 = -30866.58278293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3550.74364354
PAW double counting = 100819.82283901 -100069.38478967
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
Broyden mixing:
rms(total) = 0.11210E+01 rms(broyden)= 0.11168E+01
rms(prec ) = 0.14783E+01
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 = -30872.16289734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3550.93658394
PAW double counting = 100909.76935778 -100159.27124682
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
Broyden mixing:
rms(total) = 0.24473E+01 rms(broyden)= 0.24443E+01
rms(prec ) = 0.32077E+01
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 = -30871.45315890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.13162943
PAW double counting = 101013.77698114 -100263.10873805
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
Broyden mixing:
rms(total) = 0.92924E+00 rms(broyden)= 0.92609E+00
rms(prec ) = 0.11876E+01
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 = -30872.17877415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.13911179
PAW double counting = 101027.71483462 -100276.95801380
entropy T*S EENTRO = -0.26613454
eigenvalues EBANDS = -6965.21108294
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
Broyden mixing:
rms(total) = 0.91796E+00 rms(broyden)= 0.91590E+00
rms(prec ) = 0.11958E+01
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 = -30875.98566928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.33682653
PAW double counting = 101045.89626443 -100295.10671875
entropy T*S EENTRO = -0.35104570
eigenvalues EBANDS = -6961.46449757
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
Broyden mixing:
rms(total) = 0.75209E+00 rms(broyden)= 0.75097E+00
rms(prec ) = 0.99804E+00
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 = -30878.31587286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.36796659
PAW double counting = 101041.26884292 -100290.45141784
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
Broyden mixing:
rms(total) = 0.40144E+00 rms(broyden)= 0.39940E+00
rms(prec ) = 0.52139E+00
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 = -30877.44250803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.37609776
PAW double counting = 101018.40801370 -100267.54264413
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
Broyden mixing:
rms(total) = 0.53405E+00 rms(broyden)= 0.53242E+00
rms(prec ) = 0.71491E+00
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 = -30880.40459302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.47470812
PAW double counting = 100997.50557198 -100246.58821725
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
Broyden mixing:
rms(total) = 0.58913E+00 rms(broyden)= 0.58708E+00
rms(prec ) = 0.78118E+00
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 = -30879.68557574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.43508503
PAW double counting = 100960.57111057 -100209.59477958
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
Broyden mixing:
rms(total) = 0.20466E+00 rms(broyden)= 0.20174E+00
rms(prec ) = 0.25733E+00
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 = -30881.77137442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.53415733
PAW double counting = 100948.36702704 -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
Broyden mixing:
rms(total) = 0.15276E+00 rms(broyden)= 0.15134E+00
rms(prec ) = 0.19289E+00
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 = -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) : 0.1725584E-02 (-0.3596818E-02)
number of electron 1185.0000128 magnetization
Broyden mixing:
rms(total) = 0.11594E+00 rms(broyden)= 0.11509E+00
rms(prec ) = 0.15040E+00
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 = -30882.55624720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.55968431
PAW double counting = 100930.52370670 -100179.50393286
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) :-0.1790303E-02 (-0.1623763E-02)
number of electron 1185.0000125 magnetization
Broyden mixing:
rms(total) = 0.10311E+00 rms(broyden)= 0.10277E+00
rms(prec ) = 0.13521E+00
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 = -30882.85449309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.57216849
PAW double counting = 100921.06655738 -100170.03135367
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
Broyden mixing:
rms(total) = 0.64208E-01 rms(broyden)= 0.63873E-01
rms(prec ) = 0.85258E-01
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 = -30883.23131559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.58633752
PAW double counting = 100914.43750053 -100163.39493515
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) :-0.1048869E-03 (-0.8303267E-03)
number of electron 1185.0000126 magnetization
Broyden mixing:
rms(total) = 0.57505E-01 rms(broyden)= 0.57199E-01
rms(prec ) = 0.74548E-01
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 = -30883.68910231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.60723957
PAW double counting = 100909.60196733 -100158.55642650
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) : 0.1588580E-03 (-0.4137509E-03)
number of electron 1185.0000126 magnetization
Broyden mixing:
rms(total) = 0.32284E-01 rms(broyden)= 0.32023E-01
rms(prec ) = 0.41184E-01
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 = -30884.10317819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.62282561
PAW double counting = 100903.19368778 -100152.14347619
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) :-0.1309212E-03 (-0.1822660E-03)
number of electron 1185.0000126 magnetization
Broyden mixing:
rms(total) = 0.26087E-01 rms(broyden)= 0.25916E-01
rms(prec ) = 0.33137E-01
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 = -30884.47577507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.64074910
PAW double counting = 100897.04252121 -100145.98730070
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 = -1632.33783862 energy(sigma->0) = -1632.58517745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.9608101E-04 (-0.1140527E-03)
number of electron 1185.0000125 magnetization
Broyden mixing:
rms(total) = 0.18790E-01 rms(broyden)= 0.18651E-01
rms(prec ) = 0.23674E-01
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 = -30884.63339322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.64534925
PAW double counting = 100893.28183618 -100142.22282687
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) :-0.6364284E-04 (-0.4923911E-04)
number of electron 1185.0000126 magnetization
Broyden mixing:
rms(total) = 0.18070E-01 rms(broyden)= 0.18004E-01
rms(prec ) = 0.23206E-01
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 = -30884.81268845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.65161277
PAW double counting = 100891.43071470 -100140.37048300
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) : 0.2489454E-04 (-0.2781588E-04)
number of electron 1185.0000125 magnetization
Broyden mixing:
rms(total) = 0.14735E-01 rms(broyden)= 0.14698E-01
rms(prec ) = 0.19243E-01
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 = -30884.93060112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.65617141
PAW double counting = 100890.15591941 -100139.09487387
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) : 0.9566706E-05 (-0.1756081E-04)
number of electron 1185.0000126 magnetization
Broyden mixing:
rms(total) = 0.85435E-02 rms(broyden)= 0.84910E-02
rms(prec ) = 0.10894E-01
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 = -30885.01282476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.65945834
PAW double counting = 100889.57876222 -100138.51774600
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) :-0.7398063E-05 (-0.1033588E-04)
number of electron 1185.0000125 magnetization
Broyden mixing:
rms(total) = 0.74564E-02 rms(broyden)= 0.74195E-02
rms(prec ) = 0.98290E-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 = -30885.09949646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.66258148
PAW double counting = 100889.31985126 -100138.25859578
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) :-0.6746486E-06 (-0.8554614E-05)
number of electron 1185.0000125 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 = 100888.97325509 -100137.91147170
entropy T*S EENTRO = -0.37414461
eigenvalues EBANDS = -6952.77301182
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
band No. band energies occupation
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2 -21.9448 2.00000
3 -21.5062 2.00000
4 -21.5014 2.00000
5 -21.3404 2.00000
6 -21.2705 2.00000
7 -20.8692 2.00000
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24 -18.5041 2.00000
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27 -18.0788 2.00000
28 -18.0588 2.00000
29 -17.9729 2.00000
30 -17.9235 2.00000
31 -17.9136 2.00000
32 -17.8630 2.00000
33 -17.7051 2.00000
34 -17.6840 2.00000
35 -17.6659 2.00000
36 -17.6606 2.00000
37 -17.6426 2.00000
38 -17.6176 2.00000
39 -17.5333 2.00000
40 -17.4959 2.00000
41 -17.4403 2.00000
42 -17.4098 2.00000
43 -17.3889 2.00000
44 -17.3041 2.00000
45 -17.2979 2.00000
46 -17.2368 2.00000
47 -17.1657 2.00000
48 -17.1388 2.00000
49 -17.1198 2.00000
50 -17.0967 2.00000
51 -16.9692 2.00000
52 -16.9491 2.00000
53 -16.9413 2.00000
54 -16.9240 2.00000
55 -16.8567 2.00000
56 -16.7420 2.00000
57 -16.7049 2.00000
58 -16.6837 2.00000
59 -16.6668 2.00000
60 -16.5911 2.00000
61 -16.4731 2.00000
62 -16.4349 2.00000
63 -16.3735 2.00000
64 -16.3523 2.00000
65 -16.3399 2.00000
66 -16.3151 2.00000
67 -16.2961 2.00000
68 -16.1967 2.00000
69 -16.1843 2.00000
70 -16.1674 2.00000
71 -16.1521 2.00000
72 -16.0699 2.00000
73 -15.9821 2.00000
74 -15.9646 2.00000
75 -15.9547 2.00000
76 -15.8503 2.00000
77 -15.8058 2.00000
78 -15.7153 2.00000
79 -15.6747 2.00000
80 -15.6525 2.00000
81 -15.6438 2.00000
82 -15.6135 2.00000
83 -15.6075 2.00000
84 -15.5932 2.00000
85 -15.5649 2.00000
86 -15.5303 2.00000
87 -15.4794 2.00000
88 -15.4542 2.00000
89 -15.4349 2.00000
90 -15.1485 2.00000
91 -15.1335 2.00000
92 -15.1250 2.00000
93 -15.1206 2.00000
94 -15.0832 2.00000
95 -15.0722 2.00000
96 -15.0072 2.00000
97 -14.9890 2.00000
98 -14.8296 2.00000
99 -14.8104 2.00000
100 -14.7461 2.00000
101 -14.5227 2.00000
102 -14.5041 2.00000
103 -14.0522 2.00000
104 -14.0196 2.00000
105 -13.9295 2.00000
106 -13.8933 2.00000
107 -13.8436 2.00000
108 -13.5649 2.00000
109 -13.4933 2.00000
110 -13.4362 2.00000
111 -13.2855 2.00000
112 -13.2398 2.00000
113 -13.0426 2.00000
114 -12.9289 2.00000
115 -12.7018 2.00000
116 -12.5078 2.00000
117 -12.4759 2.00000
118 -12.3478 2.00000
119 -12.3190 2.00000
120 -12.0381 2.00000
121 -11.9920 2.00000
122 -11.8275 2.00000
123 -11.7602 2.00000
124 -11.6902 2.00000
125 -11.6829 2.00000
126 -11.6480 2.00000
127 -11.5411 2.00000
128 -11.4823 2.00000
129 -11.3682 2.00000
130 -11.1871 2.00000
131 -11.1158 2.00000
132 -10.9992 2.00000
133 -10.9782 2.00000
134 -10.9329 2.00000
135 -10.7764 2.00000
136 -10.7550 2.00000
137 -10.7165 2.00000
138 -10.6799 2.00000
139 -10.6754 2.00000
140 -10.6333 2.00000
141 -10.5375 2.00000
142 -10.4591 2.00000
143 -10.4398 2.00000
144 -10.3457 2.00000
145 -10.2476 2.00000
146 -10.0135 2.00000
147 -9.9933 2.00000
148 -9.9039 2.00000
149 -9.8954 2.00000
150 -9.5427 2.00000
151 -9.5212 2.00000
152 -9.2622 2.00000
153 -9.1649 2.00000
154 -9.1512 2.00000
155 -9.0372 2.00000
156 -8.7275 2.00000
157 -8.5844 2.00000
158 -8.5633 2.00000
159 -8.3303 2.00000
160 -8.1722 2.00000
161 -8.0801 2.00000
162 -8.0463 2.00000
163 -8.0005 2.00000
164 -7.8946 2.00000
165 -7.7306 2.00000
166 -7.6735 2.00000
167 -7.5609 2.00000
168 -7.5302 2.00000
169 -7.4824 2.00000
170 -7.4656 2.00000
171 -7.4537 2.00000
172 -7.4178 2.00000
173 -7.3977 2.00000
174 -7.3345 2.00000
175 -7.2949 2.00000
176 -7.2242 2.00000
177 -7.1647 2.00000
178 -7.1186 2.00000
179 -7.0683 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 25.2455595 23.6465583 17.3871868 -20.6855973 -21.0226027 -3.7697751
in kB 11.5727040 10.8397131 7.9703826 -9.4823922 -9.6368773 -1.7280857
external PRESSURE = 10.1275999 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.77 kB
total pressure = 13.89 kB
Total+kin. 15.014 14.458 12.211 -9.011 -9.356 -1.784
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
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1.39429 0.44884 2.81602 -2.217525 0.318839 -4.132820
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3.01940 11.47999 1.06175 4.545934 6.850491 -3.622098
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6.22362 12.68046 1.47189 0.206786 -0.208822 -0.301243
7.64338 12.59928 0.40318 0.764976 0.520744 -0.402016
15.80061 0.67613 7.29683 -0.724672 -0.051715 -1.004669
0.35650 14.94957 6.82534 -0.757244 -1.297611 -1.335508
1.63271 0.31801 7.08646 1.722073 1.415514 -3.055757
7.47600 1.84459 12.43764 2.455310 1.370657 0.165996
5.76693 1.39060 12.23721 -2.019078 0.651738 0.679198
7.01835 0.14501 12.26767 -0.845360 -0.624709 0.587932
6.84704 8.29830 4.20762 0.683091 0.494763 -0.097432
7.23767 6.56422 4.30817 -0.196037 -0.433136 -0.368768
5.54841 7.08470 4.18801 0.752107 -2.163270 0.006233
-----------------------------------------------------------------------------------
total drift: -0.023021 0.028382 -0.027831
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1632.7087880468 eV
energy without entropy= -1632.3346434353 energy(sigma->0) = -1632.58407318
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.85E-02
Iteration 2( 1) number of electron 1185.0000253 magnetization
Iteration 2( 2) number of electron 1185.0000195 magnetization
Iteration 2( 3) number of electron 1185.0000191 magnetization
Iteration 2( 4) number of electron 1185.0000281 magnetization
Iteration 2( 5) number of electron 1185.0000258 magnetization
Iteration 2( 6) number of electron 1185.0000235 magnetization
Iteration 2( 7) number of electron 1185.0000273 magnetization
Iteration 2( 8) number of electron 1185.0000230 magnetization
Iteration 2( 9) number of electron 1185.0000228 magnetization
Iteration 2( 10) number of electron 1185.0000252 magnetization
Iteration 2( 11) number of electron 1185.0000251 magnetization
Iteration 2( 12) number of electron 1185.0000259 magnetization
Iteration 2( 13) number of electron 1185.0000230 magnetization
Iteration 2( 14) number of electron 1185.0000246 magnetization
Iteration 2( 15) number of electron 1185.0000243 magnetization
Iteration 2( 16) number of electron 1185.0000239 magnetization
Iteration 2( 17) number of electron 1185.0000241 magnetization
Iteration 2( 18) number of electron 1185.0000243 magnetization
Iteration 2( 19) number of electron 1185.0000243 magnetization
Iteration 2( 20) number of electron 1185.0000243 magnetization
Iteration 2( 21) number of electron 1185.0000241 magnetization
Iteration 2( 22) number of electron 1185.0000243 magnetization
Iteration 2( 23) number of electron 1185.0000242 magnetization
Iteration 2( 24) number of electron 1185.0000242 magnetization
Iteration 2( 25) number of electron 1185.0000242 magnetization
Iteration 2( 26) number of electron 1185.0000242 magnetization
Iteration 2( 27) number of electron 1185.0000242 magnetization
Iteration 2( 28) number of electron 1185.0000242 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -12.5024320 -5.4948278 -2.0297220 -12.8192583 -18.7446380 -7.7382097
in kB -5.7311839 -2.5188594 -0.9304358 -5.8764189 -8.5926457 -3.5472381
external PRESSURE = -3.0601597 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.52 kB
total pressure = 3.46 kB
Total+kin. 0.422 4.202 5.768 -5.784 -8.594 -3.562
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.37402 0.43938 2.79984 -1.765916 -0.015414 -3.626854
3.46267 3.61289 8.62672 6.742838 2.813890 1.776452
11.11287 3.84360 9.09418 -2.319618 -2.828572 -4.286062
4.80436 4.17915 8.93962 1.909596 -3.885764 -4.677182
11.71510 6.57389 7.27022 -5.658759 10.400121 -0.784367
3.62255 6.12667 12.92869 4.289894 -6.881897 5.675438
1.04650 10.09290 12.05549 1.417551 1.496878 -0.875982
3.20079 0.59265 6.20308 -0.787459 -0.133651 0.988135
10.46439 14.92983 5.30139 -0.301447 0.209244 -0.057855
3.03451 11.49810 1.05496 3.771192 5.807824 -2.935458
10.72614 3.83428 7.95310 -1.948789 -0.216135 -7.310554
9.53186 9.90203 1.78919 -8.481480 4.418883 1.055645
9.81540 5.89036 1.75145 -3.103982 -0.699509 -1.660767
7.33451 6.97392 11.91269 -0.900663 -0.717841 1.827604
5.32757 14.24819 2.47346 -0.679923 0.969250 -0.023342
5.14893 14.41579 1.30486 -1.490406 1.143507 3.908598
11.89897 5.55890 9.48290 10.793447 -6.179942 1.062295
12.80396 2.73758 5.40992 1.105997 0.123604 0.010239
1.25298 11.38081 11.26815 2.538815 -2.873320 0.155119
9.47439 13.78164 12.65108 -2.188687 -1.202215 -1.884341
9.29389 0.32701 10.68448 -0.004152 -0.610757 -0.657497
5.66469 10.67549 5.73602 -0.096302 1.812904 0.364424
6.63479 5.60836 11.78834 0.687693 2.166531 0.422590
8.08898 7.06277 13.19651 -2.846201 -0.890751 -0.265937
11.43432 10.99072 8.35814 0.706281 -1.056276 -1.923578
13.04651 0.20810 12.24244 -0.330800 0.945114 -4.647084
1.12610 0.16691 13.52510 -0.461576 -1.923261 2.572934
4.74914 12.75772 9.72915 -0.812714 -0.061867 -0.445282
9.69948 6.60486 4.14910 -0.416585 1.415882 -0.419100
3.63251 3.00396 5.18165 -0.370393 -0.489676 -2.431329
11.23033 11.89273 1.00969 1.332915 4.047103 0.976629
4.49425 8.89315 0.45470 1.022755 1.392392 -1.094692
14.19687 15.33190 1.52451 0.893061 -1.904941 -1.079647
5.62498 1.75835 1.40172 0.140251 -1.464813 -1.818884
15.68739 4.18902 5.83369 1.375580 -0.343670 1.311920
14.99493 3.17533 2.83101 1.291204 -1.609729 3.260200
1.39153 5.76717 9.18655 -0.383171 -3.183184 0.827233
4.19501 7.09303 8.17915 -0.010887 2.685377 -2.761300
2.27916 8.21451 10.63050 -1.871561 -3.538843 -2.801482
4.29350 0.70841 9.30305 0.648059 -0.145180 -0.594591
3.65346 1.19396 3.06721 2.292832 0.920450 -2.425684
14.16067 1.68953 8.04034 -2.049682 -0.151080 -0.317284
2.48928 3.14015 12.23635 -1.215291 -2.137913 0.376918
11.44138 8.68788 6.16694 2.321866 1.726304 0.996358
14.98548 13.54902 8.69538 3.621683 -1.654292 -1.282637
0.13526 13.84013 12.58606 -0.915121 -1.689759 -1.142688
12.91978 12.05372 11.29224 -1.082123 -1.748387 1.818034
6.93119 10.94041 11.34459 -0.702459 -0.000904 -1.625967
6.66067 13.05195 0.54366 -0.127873 -2.548690 -1.489917
0.57065 15.99950 7.03972 -6.133484 3.709501 -5.878143
6.80072 1.16195 11.92588 -0.546508 -0.308419 -7.313272
6.51136 7.34076 4.59312 1.645947 0.273756 2.497867
2.09720 2.97737 8.27868 -9.109228 -0.397337 -0.529333
15.27999 15.21130 3.04438 -1.149091 3.807206 0.698095
10.14630 14.70307 6.97530 -0.999941 -0.944610 2.269615
15.37604 2.31313 9.34763 -3.173385 -1.872615 -1.125092
1.53861 14.97464 8.00577 5.511804 -5.430771 4.772521
0.88262 4.08118 12.51448 -2.388938 2.445262 0.149595
15.46538 5.15678 1.27808 1.865918 0.602662 -0.625668
2.18216 10.19304 1.82161 -2.750373 -4.174705 0.100069
15.38828 5.26752 4.31988 1.562724 0.490161 0.031170
4.45940 8.06509 3.52649 -1.986327 -1.056897 -1.281315
14.80767 6.00765 6.98810 -0.492011 1.088938 -1.756252
3.00650 7.07425 11.90804 -3.625659 7.173105 -5.107850
15.56944 9.79051 12.85224 -2.272066 -1.303985 2.510443
1.15448 12.49535 4.68665 0.079906 0.239761 -0.256236
15.98920 9.81718 4.02196 -0.904596 -2.238213 0.500854
1.95528 9.60349 6.27828 -0.905669 3.988974 2.085535
1.19100 0.48797 10.75316 -1.057810 0.426348 -1.500221
3.13842 15.89437 1.85894 -0.006455 -1.333510 -1.682366
6.72029 2.54473 0.07973 -0.401528 4.501797 4.571112
7.71974 3.11792 2.80759 -1.895868 2.816056 -1.310476
7.53420 0.99628 5.08374 0.420794 -1.294832 1.217911
3.60245 14.19761 9.92482 -1.634721 -0.125074 1.647642
4.30201 1.12071 11.15462 -0.340368 -1.920207 0.277735
4.34077 5.00453 0.57283 -2.169418 -0.450029 4.646069
5.68470 2.73593 6.21032 0.033105 -0.421061 0.557690
10.86991 9.18424 1.89771 10.550337 -4.940350 0.444050
12.21062 10.35350 9.96342 -2.051632 -4.492252 -0.886702
4.63597 5.37188 10.39215 -0.760358 1.862457 2.094272
3.75658 11.83511 11.98694 0.805757 -0.488315 2.100215
7.92612 10.78361 1.67823 1.336523 -0.135066 0.079047
5.89740 10.68902 3.86475 -0.509202 1.006285 -1.521773
5.53068 14.03610 3.92820 2.645525 -2.979542 16.566115
4.79490 7.48325 6.46473 -3.440756 -1.650493 -1.096981
6.35122 9.46311 12.36867 0.176930 2.129649 4.356128
6.17692 8.98257 10.21347 2.326406 -1.465341 -1.425785
4.92548 14.61589 13.47466 -3.276313 -1.106638 -16.905221
9.56205 1.08505 1.68849 1.215170 -0.359054 2.883958
12.14964 1.69612 12.96957 4.078463 1.194781 -0.190225
9.09051 0.19224 12.53515 2.751772 -0.854206 -0.839018
10.79034 15.16302 3.62666 1.404345 1.298481 -2.890379
10.06371 3.77369 6.20193 0.733865 -1.612852 -0.246263
12.37105 14.52129 9.07193 -0.575813 2.025643 -1.184091
13.72265 11.87981 9.61188 1.800042 -0.477223 2.316738
11.63682 3.89530 10.51491 6.877855 2.363371 13.881324
11.46555 6.56306 12.44307 1.949734 -0.311534 -0.831845
14.02422 9.53779 1.80012 1.075269 -0.992083 1.668227
8.58481 5.12465 4.61879 2.766653 -4.018864 1.913421
13.36957 6.73381 2.63826 -1.545837 -1.335259 -3.587928
12.44315 5.22480 7.51561 5.165183 -8.227520 1.504955
0.94905 8.24206 8.73281 -0.268714 4.464928 -0.494617
10.45656 6.10818 9.33863 -11.622327 6.040602 -1.753851
14.67316 6.94769 12.61683 -1.180212 -0.576814 1.123530
10.13132 8.56793 10.52999 -1.477439 0.726674 1.349106
15.57886 13.05743 0.55153 -0.797075 -0.675969 3.471655
10.99006 11.51039 2.85250 2.867579 -0.000199 0.757916
14.67569 13.98822 6.90158 -2.430806 0.270586 -3.608731
0.44878 5.30792 11.50438 1.149022 -1.986328 2.790623
1.35524 8.92977 0.82483 1.296652 2.789687 1.829324
15.82683 3.65052 0.28500 2.472653 3.538517 -1.751940
14.02700 6.52578 4.34023 0.036854 0.721439 -6.051694
4.53935 1.87086 4.82554 -0.278221 2.284288 3.856080
5.76998 3.09857 9.27732 -1.993041 2.953318 0.134911
6.93477 1.27068 10.48062 -1.407040 0.454262 5.527736
9.22329 5.42952 10.18528 -0.269016 -0.287021 -1.274510
10.90216 1.02284 12.06604 3.242678 3.498790 -5.775010
4.84203 10.29335 0.08663 0.827777 -3.639864 0.228672
2.14825 10.10649 3.47947 3.816387 -1.382840 -3.492217
0.69528 8.46400 3.37182 -1.964542 0.781323 0.550274
5.81121 3.41184 4.67987 -0.785922 3.140775 1.267187
0.18869 9.80060 5.83532 2.176373 -0.308972 -2.964555
4.91821 6.67639 2.72244 -1.883822 3.893056 0.306757
4.08652 15.91273 6.00387 0.808481 -1.531466 0.222313
5.30698 4.94262 7.76277 -0.112026 -3.124271 2.501012
3.14049 10.30599 5.32771 -2.417916 -0.408852 3.616407
3.60313 7.95777 5.15880 4.405583 -1.083006 -0.968137
0.92427 4.38488 9.17680 0.826762 0.352509 -1.523219
4.57560 6.99947 10.16366 1.017057 -4.520226 4.820143
2.50249 8.86167 12.77929 -2.360244 0.224974 0.259818
5.80260 13.78216 5.69481 -0.816570 0.724918 -6.017743
4.68349 14.89078 11.66797 4.524280 2.124168 -0.978989
0.77860 11.31071 3.33781 -4.358240 1.271488 2.583246
15.08881 1.04913 3.73706 -0.020457 -5.403198 0.006486
7.47684 15.56119 1.55955 -0.535679 -0.310461 -1.702654
1.98689 13.73831 9.21103 1.448849 1.642423 0.115670
6.37415 7.39130 6.04854 -0.165593 0.270126 -0.778654
1.04410 0.48814 8.53589 6.396264 -3.044237 1.887396
3.89533 10.24626 11.53377 -0.725485 5.997861 1.264331
3.60786 13.43717 12.40040 -3.015153 -2.194440 -2.684369
0.02860 3.25639 3.87845 -1.876891 -0.516212 -3.328424
15.81387 0.21453 9.89828 -1.367284 0.385069 4.684375
7.71815 3.82757 0.44526 2.749350 -1.284452 -0.677393
13.80383 1.95522 0.05334 -4.888693 0.332074 -0.574336
8.61289 6.00389 7.81379 2.101271 0.287618 0.609953
10.11828 6.60806 11.45907 0.449349 -3.535620 4.695257
3.48028 4.71689 2.13599 1.977913 -0.002298 -5.124163
7.31489 2.61382 4.78702 -1.358844 -3.435028 -0.869586
2.86575 5.39104 5.83492 0.423677 0.225295 0.630240
12.30253 11.28731 3.82332 -3.588046 0.573994 -1.286763
8.38892 3.83588 6.23891 1.079178 3.238147 -0.019145
10.16268 7.49276 8.17903 0.584960 -3.705044 0.041241
11.15395 15.62243 8.21643 0.490873 -4.014769 -0.051980
8.90821 3.29440 3.99333 1.775099 4.342798 -4.274897
12.79480 6.51451 13.42495 -2.388137 1.698540 -0.734119
4.79581 9.70989 2.76282 2.442206 -0.091160 4.331393
8.55673 11.27430 12.89217 0.333569 -0.087625 3.013421
5.79250 4.24284 0.24967 -4.776478 -0.166881 -1.177311
7.25642 11.66300 3.12515 -0.914618 -3.283592 -1.021231
8.83713 6.49591 1.48137 3.493055 -0.826342 3.329626
13.78340 9.79856 9.94786 -4.459512 0.083312 -1.309857
7.81792 8.93118 9.90290 -4.404506 -0.760459 -1.112083
12.44658 8.29371 2.03515 -5.034787 -3.595276 4.002839
11.58963 7.47054 10.29162 -0.023891 3.911906 -0.502956
8.24775 0.52028 8.70985 -1.097661 0.819454 -3.199787
9.80470 9.77759 9.44330 0.561030 -1.809066 2.892061
3.67477 12.49161 0.46709 -4.547083 -6.591383 6.189323
7.89875 1.81084 1.52376 3.572441 0.500512 2.869118
12.45467 9.95725 1.29452 0.798801 2.775816 -2.105961
6.28038 4.23830 2.79953 4.992928 -1.863229 -0.436509
7.79390 15.38226 13.19097 1.005802 -0.252364 2.929811
4.53612 9.04851 10.47642 4.115865 -0.012436 -2.900399
12.13113 12.71040 9.14182 3.153311 7.791191 -0.257694
3.33361 0.26224 12.18443 -0.561881 3.173078 -0.384542
1.18170 14.88826 0.62835 2.067677 4.166704 0.161438
5.77506 12.76204 13.04369 1.107446 3.203234 1.302591
9.41623 15.40013 2.41478 3.326211 1.434151 1.667604
10.52230 2.03254 2.65882 -1.693309 -2.091999 -2.221155
0.66865 1.20261 1.97464 3.579795 -2.697875 5.455892
10.32018 0.95358 0.05706 -5.896488 -1.178359 7.937835
13.18383 14.56447 6.45401 3.236237 -1.597725 1.990429
10.65486 5.07718 5.37602 -1.005645 -1.941333 1.495232
13.95353 2.81791 5.32047 -3.036958 -2.290194 -0.856909
10.57713 2.35697 5.48350 -0.940705 0.480161 1.679752
12.35832 15.20824 3.10031 -3.456377 -0.483391 1.477208
13.99984 2.17347 10.27236 1.895252 2.279142 1.106152
2.11278 15.69529 3.67022 -4.741018 0.026410 -0.097110
12.26477 3.94535 12.19320 -3.089281 -2.137075 -3.230231
12.05344 8.86666 7.52151 -0.952004 -2.262410 -2.678837
13.86855 5.66449 11.88122 1.683905 1.984373 -3.276132
0.45500 5.11055 2.81760 -2.854585 3.100916 -0.996482
14.30441 7.77085 1.42494 1.085808 2.413404 2.280653
14.34214 8.66660 12.08831 3.352257 -1.161314 3.170074
13.84444 5.21190 1.64393 2.931516 1.202090 0.356749
15.42504 6.97319 5.79887 1.868969 -0.648104 2.536679
11.91680 6.01587 2.21425 0.594762 1.779017 2.363388
14.21161 9.83649 3.58143 3.163304 -0.272204 -2.544841
14.04686 6.48216 10.06455 0.362592 -1.012398 1.426506
8.94167 13.66384 7.47191 2.308115 1.279297 -0.667747
2.43622 8.60176 7.73802 -4.291447 1.515187 -2.345737
13.67506 5.26534 5.47026 -2.662471 0.060458 1.830667
15.91715 6.63569 0.29141 -1.919257 -2.352099 -1.866250
9.06136 8.38451 11.98936 2.988158 4.011257 -4.082668
0.05214 9.48874 9.37840 1.995104 -3.018339 -2.119708
8.43182 14.25338 11.71062 1.830856 -1.493157 1.262521
15.23837 10.53974 0.84214 -0.896468 -5.466379 -1.413439
0.63167 13.10545 2.04696 -2.823553 0.391259 -2.580889
7.90305 0.48504 7.43526 0.499033 -0.485776 0.730436
9.82032 11.75546 6.36337 0.036292 0.533330 0.215539
0.48055 2.26639 7.87205 2.629959 5.237362 1.368170
7.06925 10.76227 0.25309 1.264251 -2.526067 -0.150976
1.16067 11.16683 7.70286 1.200018 -1.205644 -1.467678
15.99500 13.74165 5.67647 -2.202323 -1.670464 1.480761
14.10593 12.28906 0.62059 1.861111 3.742849 -0.678017
14.91755 11.20928 10.57927 3.330000 2.748187 -0.750591
13.70453 15.18026 9.81305 -4.925743 -1.421379 -1.343213
1.92787 12.09244 11.85288 -0.259460 -0.009455 -0.032674
1.73130 11.19932 10.25238 -0.611070 0.308199 0.568317
0.30956 11.92954 11.18505 -0.449879 -0.145860 -0.325834
10.12958 14.60880 12.85285 1.585395 1.104644 0.687521
9.01578 13.39247 13.57192 0.624761 0.411154 -0.214540
10.10634 12.99099 12.20001 -0.179790 0.229569 -0.164103
8.52221 15.67938 10.21462 0.413205 0.509927 0.498769
9.17494 1.37384 10.40447 0.110049 0.094580 -0.172489
10.29678 15.98896 10.34479 -0.600836 0.115950 0.437855
5.55130 9.64828 6.08140 0.022633 -0.222573 0.097480
6.52548 11.17092 6.24435 -0.009044 -0.286000 -0.436925
4.68520 11.26039 6.02741 1.429449 -1.051175 -0.895264
5.60851 5.68482 12.34890 1.309680 0.254462 -0.543283
6.51401 5.27669 10.76044 0.487323 -0.415182 -1.291227
7.25273 4.85321 12.30945 -0.031124 -0.036380 0.000995
8.08378 8.07630 0.01735 0.125104 -0.564552 -0.055657
7.61375 6.37827 0.31283 -0.600208 0.073984 -1.200373
9.13779 6.69073 13.03046 -1.356354 -0.025704 0.033864
12.18828 11.21828 7.59587 0.086387 -0.158948 -0.331057
10.71923 10.23983 7.97892 -0.023883 -0.615230 -0.246910
10.86684 11.87698 8.50878 -1.611788 -0.101035 -0.180195
13.77202 0.57690 11.49000 -0.299726 0.085668 0.426731
13.49664 15.78418 12.98917 2.416266 -2.696687 3.997346
12.34527 15.61733 11.70815 -0.260504 -0.761649 -0.106918
1.45560 0.01226 12.50648 0.758830 -0.412757 -0.416825
0.10300 0.51630 13.43305 -0.722577 0.529542 0.353684
1.73196 0.95114 0.42066 -0.250818 -0.407322 -1.079028
5.40440 12.90263 8.88393 0.578176 0.047110 -0.675224
5.34814 12.64937 10.60508 1.075392 0.511842 0.807414
4.22099 11.82284 9.61089 -0.547557 -0.613643 -0.746121
9.11885 7.24294 3.49047 -0.223044 0.598602 -0.021745
9.93264 7.12665 5.09727 -0.268092 -0.318482 -0.371193
10.64062 6.22582 3.63808 -0.739604 0.231779 0.319995
3.90442 3.41573 6.15751 -0.488501 0.688459 0.804869
3.65019 3.81311 4.40173 0.075693 -0.189562 0.349444
2.60855 2.60376 5.20972 -0.304035 0.098580 0.361853
11.30938 13.00562 0.88317 0.062604 -0.482007 -0.044557
12.20266 11.44094 0.66375 -0.508256 0.752794 0.326969
10.39918 11.52818 0.51280 -1.670031 -0.602714 -1.313083
3.67435 8.87248 1.20972 0.152204 -0.356237 -0.535615
4.19739 8.33870 13.16652 0.193195 0.355051 0.704116
5.37048 8.34326 0.83650 0.012323 0.064318 0.305160
13.61322 0.20743 1.55057 -0.312008 1.217065 0.083311
14.87945 15.33064 0.62295 -0.519066 0.163951 0.734546
13.48639 14.47383 1.46424 0.561556 0.308324 0.023569
6.01977 0.75176 1.69256 -0.109304 0.671017 -0.118738
4.66185 1.63166 0.99928 -1.575717 -0.041067 -0.831664
5.54488 2.50096 2.19515 0.305492 0.445014 -0.069622
0.36969 4.66041 6.49596 1.704855 0.595603 0.763781
14.71781 3.99935 6.33209 1.009205 -0.068236 0.207614
0.07071 3.16039 5.53365 -0.049276 0.649429 0.992244
14.41178 4.10709 2.74147 -0.976051 -0.517900 0.600776
15.42987 2.95374 1.86889 0.064589 -0.549329 -0.209244
14.25426 2.34130 3.08374 0.328773 -0.003362 -0.067490
1.74393 6.07053 8.22007 0.265350 -0.251264 -1.405710
0.56743 6.42968 9.50152 -0.637281 -0.311642 0.580788
2.23267 5.86004 9.89913 -0.149723 0.056392 0.047524
1.47318 15.65244 5.15533 -0.210705 0.791121 -1.015410
0.88316 1.32928 5.59678 0.396431 -0.280204 -0.480610
15.84668 15.83843 5.75030 1.575453 -0.091046 0.094183
4.70729 6.25080 8.53318 1.450484 -0.442221 -1.374654
4.31589 7.94332 8.86182 -0.177141 0.490119 -1.605121
3.16402 6.81422 8.08752 0.031260 -0.179487 -0.466499
2.44865 9.19209 10.92943 0.284403 1.793889 -0.099313
2.74935 8.03408 9.60931 -0.329721 0.018260 1.024503
1.15213 8.08660 10.62404 0.595950 -0.064416 0.732460
5.16087 0.03375 9.05642 -0.363254 0.378328 0.245501
3.32579 0.23261 9.02889 0.309592 0.467610 -0.139550
4.46468 1.65956 8.70753 -0.034080 -0.652923 0.417107
4.55005 0.80643 3.63481 -0.782233 -0.463184 -1.176714
3.94494 2.12169 2.57694 -0.248254 0.149277 0.248149
2.88251 1.38006 3.72445 -1.047139 0.795637 1.137554
13.27842 2.38796 7.97859 0.522835 -0.655328 0.020266
14.57755 1.64336 7.07041 0.205276 0.101752 -1.333294
13.78711 0.66920 8.31085 0.211828 0.903269 0.105471
2.44888 2.07306 12.74988 0.141824 2.130822 -1.033606
2.64201 3.03454 11.11579 -0.313982 0.116175 0.760581
3.34970 3.69090 12.61435 0.032140 0.184041 0.237050
11.29427 9.69044 5.68168 0.155335 -0.046004 0.276394
12.08873 8.08042 5.51113 0.278903 0.317491 0.009518
10.50011 8.21739 6.22021 -1.502730 -0.410437 0.410481
15.62229 14.33573 9.24323 -0.890794 -0.752752 -0.303498
14.07519 13.54234 9.27112 -0.321546 1.129787 0.743535
15.56419 12.59760 8.75852 0.720532 -0.027197 -0.560943
15.55382 13.38900 11.74968 0.111801 0.256738 0.295452
15.94417 14.90797 12.60949 -0.390967 -0.274808 -0.362751
1.20340 13.59820 12.46573 -0.283033 0.520851 -0.074463
11.95430 11.39903 11.39486 -0.122253 0.938566 1.008095
12.65808 13.06251 11.48550 -0.921256 1.268571 0.012105
13.60664 11.76676 12.10659 -0.712954 -0.321986 -0.006512
6.35043 11.00951 10.37318 0.365403 0.200596 -0.119541
6.72074 11.89319 11.89372 -0.355844 -0.346129 -0.082585
8.00200 10.84689 11.15268 -0.378636 -0.286803 -0.566888
6.81283 14.12441 0.63609 0.931060 0.795353 0.480495
6.22780 12.62291 1.44317 0.237224 -0.049566 -0.105216
7.69822 12.65523 0.37021 -0.293155 0.421352 -0.171998
15.75630 0.65911 7.24675 -0.434519 0.123233 -0.496526
0.28545 14.91532 6.77723 0.100602 -0.077799 -0.978513
1.67511 0.34943 6.98025 0.012463 0.545711 -2.129782
7.52851 1.92707 12.44997 1.135850 0.160919 -0.443013
5.68497 1.38566 12.28749 -0.382164 0.466741 -0.016108
6.99120 0.07300 12.29556 -0.781064 1.134942 0.224606
6.87184 8.30044 4.19425 0.368359 0.209291 -0.009701
7.29292 6.52948 4.31655 -1.273035 0.799101 0.074900
5.56485 6.99627 4.18701 0.626629 -1.692593 -0.224944
-----------------------------------------------------------------------------------
total drift: -0.027703 0.053302 0.050130
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1647.8734583253 eV
energy without entropy= -1647.5194866089 energy(sigma->0) = -1647.75546775
d Force = 0.1526439E+02[ 0.109E+02, 0.196E+02] d Energy = 0.1516467E+02 0.997E-01
d Force = 0.1190293E+03[ 0.105E+03, 0.133E+03] d Ewald = 0.1189729E+03 0.564E-01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.14E-01
Prediction of Wavefunctions ALPHA= 0.939 BETA= 0.000
Iteration 3( 1) number of electron 1185.0000156 magnetization
Iteration 3( 2) number of electron 1185.0000059 magnetization
Iteration 3( 3) number of electron 1185.0000114 magnetization
Iteration 3( 4) number of electron 1185.0000135 magnetization
Iteration 3( 5) number of electron 1185.0000143 magnetization
Iteration 3( 6) number of electron 1185.0000175 magnetization
Iteration 3( 7) number of electron 1185.0000118 magnetization
Iteration 3( 8) number of electron 1185.0000158 magnetization
Iteration 3( 9) number of electron 1185.0000133 magnetization
Iteration 3( 10) number of electron 1185.0000142 magnetization
Iteration 3( 11) number of electron 1185.0000161 magnetization
Iteration 3( 12) number of electron 1185.0000141 magnetization
Iteration 3( 13) number of electron 1185.0000132 magnetization
Iteration 3( 14) number of electron 1185.0000137 magnetization
Iteration 3( 15) number of electron 1185.0000132 magnetization
Iteration 3( 16) number of electron 1185.0000139 magnetization
Iteration 3( 17) number of electron 1185.0000140 magnetization
Iteration 3( 18) number of electron 1185.0000140 magnetization
Iteration 3( 19) number of electron 1185.0000140 magnetization
Iteration 3( 20) number of electron 1185.0000141 magnetization
Iteration 3( 21) number of electron 1185.0000141 magnetization
Iteration 3( 22) number of electron 1185.0000141 magnetization
Iteration 3( 23) number of electron 1185.0000141 magnetization
Iteration 3( 24) number of electron 1185.0000141 magnetization
Iteration 3( 25) number of electron 1185.0000141 magnetization
Iteration 3( 26) number of electron 1185.0000141 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -48.4158712 -32.3939546 -30.2956217 -3.3976621 -17.7330702 -17.9151500
in kB -22.1941030 -14.8495679 -13.8876805 -1.5575071 -8.1289374 -8.2124038
external PRESSURE = -16.9771171 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 12.39 kB
total pressure = -4.59 kB
Total+kin. -10.333 -2.789 -0.633 -2.287 -8.849 -7.414
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.34830 0.42997 2.77222 -0.543503 -1.000888 -2.246219
3.51390 3.65834 8.65130 0.253597 0.121041 0.346863
11.09940 3.82504 9.06315 -1.031219 -2.473012 -0.879487
4.80518 4.15289 8.92806 3.373539 -2.953939 -4.002294
11.66635 6.66700 7.26594 -3.374820 6.193705 0.222733
3.65801 6.07371 12.95958 1.685402 -2.681636 1.178830
1.05976 10.11015 12.06070 1.006498 1.204392 -0.576989
3.20216 0.58586 6.19379 -3.234526 1.753147 1.485742
10.46020 14.93337 5.30537 -0.306960 0.198755 -0.151472
3.06153 11.53461 1.03886 1.599127 2.606380 -1.008744
10.74171 3.84657 7.90018 -1.145532 -0.091985 -5.416289
9.46775 9.92562 1.78253 -2.556035 1.324614 1.490487
9.80975 5.88872 1.74631 -2.677131 -0.887414 -1.551204
7.35170 6.97046 11.93256 -1.610863 -0.846867 0.577708
5.33622 14.25339 2.47624 0.124411 0.327851 4.584660
5.14870 14.41659 1.32949 -2.095098 1.743847 -2.228273
11.98270 5.52254 9.49032 4.576247 -3.910543 0.175308
12.80966 2.74056 5.42046 -1.732171 0.025035 0.233290
1.25625 11.35602 11.25951 2.530045 -1.282396 0.373654
9.46851 13.77254 12.63009 -0.255168 0.167241 -1.891067
9.28477 0.31602 10.69859 -0.074615 -0.391418 -0.908393
5.68369 10.68916 5.75155 -0.209260 1.494344 0.532647
6.65380 5.61787 11.77392 0.816085 1.312176 -0.375291
8.05589 7.07322 13.18124 -2.247808 -0.751800 1.092468
11.44394 10.98221 8.33120 0.146451 -0.808494 -2.092510
13.04992 0.19459 12.22691 1.566469 -1.159829 -0.857918
1.13906 0.14723 13.53473 -1.100072 -1.467804 1.414529
4.74274 12.76424 9.72687 0.113541 -0.974290 -0.447400
9.70660 6.63227 4.13453 -0.759034 0.966151 -0.396210
3.64291 3.01965 5.18211 -0.721734 -0.166538 -1.452653
11.22614 11.91418 0.99961 0.231227 3.521213 0.459477
4.49932 8.90724 0.45537 1.067289 0.447768 -0.889811
14.19405 15.32924 1.53497 0.305957 -1.114128 -1.123022
5.62075 1.74120 1.40005 -0.851811 -0.810603 -2.141422
15.71280 4.20109 5.85396 2.600779 -0.485673 1.742755
15.00244 3.16817 2.85917 0.812319 -1.443918 2.721883
1.37964 5.73717 9.18272 -0.226056 -1.547674 0.386514
4.18306 7.10168 8.16013 0.330394 2.632274 -2.630808
2.28465 8.20442 10.61299 -2.268908 -2.037075 -2.426543
4.28569 0.70278 9.28994 1.074933 0.183416 -0.678726
3.66504 1.19402 3.04855 1.771239 0.920357 -1.382187
14.15312 1.67863 8.02982 -1.711856 0.092272 -1.148627
2.49056 3.14191 12.24774 -0.697871 -1.725072 0.074560
11.44836 8.69018 6.17662 1.236950 1.443487 0.175467
14.98896 13.53226 8.67564 3.495775 -2.009077 -0.267854
0.12449 13.83003 12.58460 -1.164908 -1.909231 -1.174096
12.90961 12.04940 11.28437 -2.563551 -1.349209 2.589848
6.92845 10.93510 11.34116 -1.579450 0.633402 -1.933386
6.65221 13.03439 0.52964 1.035506 -0.990007 -1.165200
0.53116 0.01179 6.99193 -3.262098 1.273864 -5.456066
6.80889 1.17303 11.87301 -0.293368 -0.623816 -6.288323
6.50786 7.35147 4.60333 1.310690 -0.412057 1.676424
2.06260 2.96700 8.26879 -4.296619 1.635252 0.695975
15.27948 15.22181 3.04312 -1.297830 3.741332 0.960355
10.13468 14.70431 6.98296 -0.742994 -0.832129 2.007007
15.36301 2.31689 9.34247 -3.081510 -2.174542 -1.468084
1.55289 14.94861 8.01645 3.178225 -2.849191 2.903894
0.87855 4.08972 12.51380 -1.786766 1.712273 0.701614
15.47270 5.16047 1.27297 2.069377 0.538017 -0.547579
2.17131 10.18303 1.81675 -2.295870 -3.530215 -0.149590
15.39861 5.25821 4.32439 1.281630 0.397275 -0.180477
4.45814 8.06092 3.52932 -1.461980 -1.064315 -0.752039
14.81029 6.01704 6.98547 -0.815638 0.597307 -1.472696
2.99139 7.09940 11.89233 -1.122044 3.698462 -0.988732
15.57058 9.79614 12.85818 -1.908112 -1.238178 2.292580
1.15384 12.48988 4.68515 0.064075 -0.084094 -0.527313
15.98332 9.81249 4.02762 -0.694130 -1.816954 0.497762
1.95312 9.62024 6.28853 -0.988840 4.184813 2.071150
1.19092 0.48009 10.74259 -0.543979 0.569309 -1.383360
3.14340 15.90396 1.86744 0.005442 -1.434421 -1.932752
6.72505 2.55373 0.09061 -0.309536 3.986884 3.736900
7.71723 3.12234 2.80134 -1.382765 2.759175 -0.913456
7.53689 0.99732 5.08711 0.427237 -1.364214 1.131488
3.59794 14.19675 9.92805 -1.373109 -0.075936 1.748462
4.31032 1.12098 11.15984 -0.037393 -2.079314 0.221922
4.33105 5.00345 0.59218 -1.704521 -1.001046 4.748692
5.68296 2.73966 6.21319 -0.125405 -0.372422 0.317640
10.90418 9.17179 1.89390 5.883795 -2.132103 -0.071107
12.20368 10.33885 9.96164 -2.251626 -3.656841 -0.967389
4.63046 5.38590 10.38479 -0.508503 0.776821 2.150162
3.76306 11.82761 12.00637 0.493136 -0.399471 1.344383
7.92662 10.77740 1.68196 0.677091 0.271510 0.199243
5.88915 10.69443 3.86704 -0.700051 1.111836 -1.305830
5.53571 14.03111 3.97033 2.132509 -2.615072 13.141801
4.78666 7.47501 6.46008 -3.173798 -1.449493 -1.435717
6.34492 9.46090 12.38877 0.075773 2.371707 3.967486
6.17950 8.97447 10.22147 2.191555 -1.157412 -1.377481
4.90906 14.59982 13.43599 -2.482124 -1.837562 -12.884525
9.56345 1.09337 1.69591 1.309302 -0.682939 2.450898
12.16659 1.68933 12.97268 3.122147 1.014469 -0.273061
9.09078 0.18540 12.53259 3.326049 -0.604577 -0.149176
10.79102 15.16099 3.62020 0.713267 1.398178 -2.597688
10.06745 3.77088 6.18635 0.390400 -1.932866 -0.221280
12.36732 14.52455 9.06710 -0.986474 1.547555 -1.515424
13.72761 11.87842 9.61595 1.792877 -0.090537 2.254950
11.65312 3.89764 10.55996 4.977813 2.152796 8.358536
11.47041 6.55651 12.44659 1.581838 -0.200420 -1.099787
14.03887 9.53720 1.82570 0.482037 -0.951871 1.013348
8.58608 5.11506 4.62823 3.035489 -3.826191 1.665520
13.37034 6.72785 2.63310 -1.410942 -1.183987 -3.390932
12.45331 5.19596 7.51668 2.329182 -3.370595 0.974339
0.95342 8.25279 8.71638 0.004992 3.924503 -0.316235
10.41254 6.12861 9.35263 -4.346865 3.512933 -1.485749
14.67270 6.94874 12.62342 -1.264631 -0.678782 1.054717
10.12118 8.56491 10.52483 -1.291383 0.589420 1.718259
15.57058 13.06380 0.55376 -0.698053 -0.671526 3.495513
10.99437 11.50475 2.85563 2.204089 0.179011 -0.026822
14.67539 13.99242 6.88960 -2.157618 -0.121664 -2.815389
0.45369 5.29538 11.53274 0.977676 -1.330953 2.048949
1.36743 8.95298 0.83966 1.236228 2.672236 1.798435
15.85240 3.67025 0.26804 2.198918 3.340162 -1.381614
14.03211 6.53482 4.32830 0.284441 0.525487 -5.991070
4.53114 1.88393 4.83677 -0.268893 2.282299 3.755344
5.75544 3.10299 9.27695 -1.769114 2.649834 0.328326
6.92414 1.29091 10.50351 -1.226587 0.327684 5.655998
9.22115 5.44281 10.18086 -0.968035 -0.755230 -0.953282
10.91032 1.04452 12.03833 3.464596 3.484477 -4.726953
4.85489 10.27729 0.07892 0.953837 -3.205396 0.333896
2.16160 10.10066 3.45480 4.073993 -1.417011 -3.350803
0.68684 8.47907 3.37186 -1.792635 0.479539 0.433042
5.80922 3.42528 4.68098 -0.944683 3.298109 1.306612
0.20538 9.79507 5.81621 1.946731 -0.308493 -2.702048
4.91480 6.69944 2.71669 -1.729619 3.506562 0.236191
4.07698 15.92837 6.01169 3.191160 -3.420925 -0.257092
5.29820 4.92598 7.78801 0.147629 -2.779709 2.175698
3.14187 10.31226 5.34764 -2.362232 -0.476117 3.396274
3.61884 7.93835 5.14876 4.218855 -0.877301 -0.956850
0.93924 4.39955 9.17726 0.570365 -0.591319 -1.576765
4.57470 6.97477 10.17989 0.763354 -3.396201 3.977097
2.48931 8.86536 12.77398 -2.067180 -0.030592 0.034236
5.80630 13.78926 5.66517 -0.751384 0.705706 -5.332817
4.69664 14.89058 11.64606 4.454413 2.022566 -0.987567
0.75133 11.30610 3.35576 -4.324322 1.328698 2.967311
15.08159 1.01973 3.74079 -0.313396 -5.097876 -0.435875
7.48229 15.55984 1.53938 -0.610551 -0.460781 -1.823796
1.98580 13.74349 9.20427 1.431893 1.411322 0.232870
6.37341 7.39157 6.04813 -0.328442 0.393806 -0.550002
1.06969 0.47416 8.55039 6.393306 -2.951108 1.192345
3.89506 10.27166 11.53277 -0.789113 5.745929 1.327925
3.60256 13.41947 12.39124 -2.894876 -1.984226 -2.305555
0.02617 3.26364 3.86489 -2.258622 -0.453166 -3.079690
15.81577 0.22759 9.92624 -1.963597 0.422042 4.193306
7.73005 3.82245 0.43803 2.680317 -1.000332 -0.502856
13.78758 1.94656 0.04830 -4.836300 0.436184 -0.554483
8.61750 6.00355 7.81204 1.951205 0.129453 0.539647
10.11238 6.58378 11.49211 0.860796 -3.169048 4.764111
3.48701 4.71919 2.10521 1.806592 -0.055018 -4.698720
7.30097 2.59363 4.78278 -0.807059 -3.481630 -0.926073
2.87583 5.39449 5.84037 0.421344 0.223954 0.679329
12.28299 11.29027 3.79755 -2.827716 0.443562 -0.593586
8.39117 3.85116 6.24768 0.965512 3.110576 -0.230718
10.16421 7.47929 8.18301 0.976806 -3.626323 -0.391052
11.15911 15.60845 8.20740 0.493563 -3.892108 0.066909
8.93108 3.32874 3.98095 0.904839 4.367228 -4.271212
12.78283 6.51873 13.40834 -2.076209 1.750931 -0.353973
4.79475 9.71477 2.77835 2.506787 -0.156919 4.181580
8.54688 11.26612 12.90639 0.251003 -0.108673 3.000595
5.77158 4.24168 0.24717 -4.361389 -0.367306 -1.130098
7.24895 11.63705 3.11504 -0.940029 -3.176488 -0.936113
8.84241 6.50065 1.48237 2.828970 -0.618948 2.769702
13.77224 9.81474 9.94581 -4.300730 -0.036398 -1.390985
7.80055 8.93160 9.87921 -4.302943 -0.877405 -1.016048
12.42432 8.27037 2.04630 -4.580685 -3.223494 3.822704
11.58907 7.48510 10.28324 -0.808754 3.798827 -0.168053
8.24862 0.51872 8.69751 -0.859063 0.800371 -2.579567
9.80124 9.78034 9.47374 0.874054 -1.384569 2.500187
3.65661 12.46432 0.49680 -2.778638 -3.927580 4.867589
7.91050 1.79895 1.52457 3.187878 0.696417 2.945813
12.44931 9.97153 1.27655 1.055599 2.145434 -1.582797
6.30722 4.23004 2.79983 4.807150 -1.863986 -0.489779
7.80303 15.37132 13.20048 0.475474 0.105318 2.653998
4.55132 9.04853 10.46322 4.167152 -0.179956 -2.972249
12.13975 12.74283 9.15191 2.633632 6.754223 -0.592500
3.34052 0.29044 12.17336 -0.953030 3.031560 -0.094132
1.17664 14.90401 0.63984 1.827112 3.808109 0.164884
5.77625 12.79653 13.06126 0.650716 2.885792 0.709186
9.42669 15.39358 2.39908 3.271308 1.395036 1.887663
10.52511 2.02058 2.65206 -1.496823 -1.808257 -1.776957
0.69023 1.18534 1.99911 2.442769 -1.451130 4.056408
10.30544 0.95469 0.10902 -5.501749 -1.219731 6.549091
13.19666 14.55235 6.47099 2.762752 -1.328871 1.725494
10.65173 5.05924 5.38178 -0.864447 -1.127630 0.986468
13.93411 2.79447 5.32174 0.052685 -1.841539 -0.968717
10.58393 2.35198 5.49414 -0.948848 0.259399 1.526094
12.33833 15.22496 3.11898 -2.790249 -0.535974 1.226239
14.00410 2.18708 10.26437 1.734302 2.289015 1.248240
2.08058 15.69705 3.67188 -4.529409 0.234253 -0.172825
12.24916 3.93159 12.16744 -2.748089 -1.987384 -2.488728
12.03590 8.85566 7.52569 -0.716327 -2.605504 -2.594027
13.87188 5.66713 11.86294 1.874537 2.108050 -3.284223
0.44519 5.11185 2.80071 -2.800791 3.158745 -0.971921
14.31237 7.79234 1.43461 0.819585 2.242379 2.345972
14.37622 8.65992 12.09612 3.158978 -1.164487 3.067409
13.86325 5.21189 1.62802 2.496536 1.117539 0.527846
15.42013 6.97444 5.82279 1.975829 -0.292588 2.106174
11.91232 6.02010 2.23456 0.738749 1.459812 2.302507
14.22521 9.83419 3.57333 2.901260 -0.217236 -2.350825
14.06045 6.49775 10.07783 0.081705 -1.204368 1.515324
8.94380 13.67295 7.47626 2.045685 1.156156 -0.540396
2.42245 8.60541 7.72731 -4.219436 1.374875 -2.233588
13.66455 5.24785 5.47417 -2.556208 0.113141 1.982428
15.90557 6.62767 0.28436 -1.864599 -2.174054 -1.865815
9.07777 8.41807 11.96420 2.828833 3.316292 -3.614376
0.06447 9.47926 9.35907 1.693718 -2.772392 -1.992323
8.45332 14.24775 11.71215 1.502818 -1.713367 1.057095
15.24861 10.50315 0.83592 -1.111436 -4.934919 -1.372670
0.60930 13.08193 2.03954 -2.620392 0.493526 -2.763015
7.90680 0.48317 7.43802 0.401058 -0.492177 0.262468
9.81642 11.76198 6.35871 0.035783 0.490591 0.123345
0.48975 2.29639 7.87291 2.172838 4.402778 1.468767
7.07439 10.74749 0.26450 1.142530 -2.232463 -0.618983
1.18323 11.15599 7.68414 1.249112 -1.258220 -1.547434
15.98346 13.72718 5.69817 -2.262335 -1.658753 1.349491
14.10800 12.31663 0.61438 1.677134 3.184125 -0.642731
14.93386 11.22467 10.58229 3.143376 3.041622 -0.668132
13.67985 15.16644 9.81231 -4.396484 -1.278569 -1.163536
1.90706 12.14913 11.86651 -0.441753 -0.775962 -0.539793
1.75096 11.23298 10.22774 -0.787313 0.146126 0.892088
0.29570 11.94568 11.20815 0.089106 -0.718180 -0.433130
10.17428 14.64749 12.83533 0.393124 -0.160763 0.472729
9.05084 13.36788 13.55195 0.475961 0.352301 0.081924
10.16639 13.01610 12.18326 -0.529978 0.351339 -0.098767
8.50019 15.65751 10.27488 0.332442 0.714944 0.236849
9.18483 1.37645 10.44261 0.016785 -0.141080 -0.299118
10.26808 15.97168 10.31746 -0.527385 0.122838 0.525576
5.55995 9.64935 6.10149 0.157004 0.188691 -0.019784
6.54870 11.19911 6.25959 -0.227637 -0.463912 -0.562731
4.68458 11.25601 6.05295 1.601040 -1.069191 -0.992777
5.61219 5.72753 12.36186 1.449034 0.054531 -0.915924
6.58388 5.18909 10.71403 0.306857 0.334356 0.330674
7.26125 4.85775 12.34361 -0.280250 0.299916 -0.169944
8.06281 8.05646 0.08637 0.204576 -0.652490 -0.592725
7.54978 6.36567 0.26513 -0.324906 0.131685 -0.886719
9.08343 6.64936 13.03220 -1.083486 0.130853 -0.061534
12.17698 11.25037 7.54331 -0.105349 -0.278610 0.051835
10.70798 10.20405 7.94937 0.663256 -0.080958 0.091867
10.78105 11.82734 8.42836 -0.867728 -0.113661 0.046105
13.76963 0.59005 11.49516 0.044436 0.140214 0.367678
13.52329 15.76116 13.09386 -0.033957 -0.623558 -0.109431
12.35731 15.63916 11.64304 -0.256927 -0.885397 0.154696
1.45240 15.96506 12.48651 0.578499 -0.211534 0.265850
0.10385 0.53953 13.39358 -0.010537 0.158302 0.529087
1.74065 0.96155 0.39196 -0.162040 -0.526861 -0.990660
5.45815 12.91326 8.89596 -0.013579 0.054145 -0.022847
5.35489 12.64607 10.63121 0.366885 0.603224 -0.011244
4.25660 11.78134 9.57398 -0.221026 0.217701 -0.542479
9.08055 7.24999 3.47724 0.154178 0.381483 0.219886
9.87537 7.12925 5.11098 -0.110657 -0.260788 -0.454309
10.66870 6.24363 3.63399 -1.041650 0.401292 0.448873
3.88483 3.45500 6.20716 -0.558636 0.171185 -0.318688
3.61852 3.85674 4.40716 0.217164 -0.492321 0.563990
2.60652 2.59938 5.20742 0.062928 0.336601 0.372666
11.34871 13.02995 0.89347 -0.136699 -0.558734 -0.011257
12.20970 11.46888 0.65322 -0.833898 0.678852 0.318999
10.32196 11.57076 0.52302 -0.172655 -0.043818 -0.645844
3.64104 8.85506 1.18580 0.454573 -0.228676 -0.699623
4.26522 8.32974 13.16109 -0.105079 0.349759 0.608454
5.36045 8.30672 0.85086 -0.284944 0.502499 0.282069
13.58885 0.21871 1.56104 0.208546 0.543528 0.066466
14.90355 15.34143 0.65108 -0.609761 0.144651 0.703268
13.47170 14.48235 1.45500 0.687173 0.260667 0.064153
5.97208 0.70612 1.66237 0.045370 0.994076 0.068781
4.62909 1.66631 0.97511 -0.587536 0.039028 -0.453192
5.54015 2.57200 2.13936 0.410158 -0.304972 -0.227332
0.45706 4.67619 6.51955 0.527533 -0.047041 -0.124868
14.75629 3.99707 6.34697 0.610123 0.049322 0.399161
0.06010 3.12209 5.60722 -0.022565 1.361201 0.806695
14.30750 4.05979 2.76290 -0.342173 -0.884131 0.633579
15.39719 2.93852 1.86956 -0.072180 -0.452229 0.030620
14.25023 2.28509 3.10694 0.840238 -0.023650 0.070773
1.76036 6.06198 8.19037 -0.188164 -0.401658 -0.315071
0.51726 6.40036 9.52076 0.165156 -0.553566 0.163852
2.22688 5.84839 9.90591 -0.332598 0.123105 -0.133438
1.42283 15.68572 5.07413 -0.187590 0.910309 -1.203359
0.89947 1.27600 5.55041 0.467626 -0.317773 -0.535707
15.92566 15.80429 5.77311 1.563772 0.008741 0.268072
4.71537 6.24340 8.43413 1.571029 -0.493865 -0.814362
4.26848 7.95255 8.83119 -0.041049 0.443019 -1.179286
3.18641 6.77120 8.01409 -0.566646 -0.229986 -0.428212
2.43691 9.20734 10.93633 0.279609 0.782611 -0.388075
2.77991 8.06072 9.59560 -0.613410 -0.067802 1.040729
1.13699 8.11555 10.68045 1.078692 -0.147969 0.165116
5.18239 0.05109 9.02573 -0.749253 0.406729 0.394144
3.30492 0.23893 9.01190 0.610497 0.577648 -0.051850
4.49510 1.66225 8.69007 -0.233875 -0.880427 0.601997
4.57812 0.76134 3.55941 -0.835310 -0.154243 -1.013495
3.93857 2.15027 2.62188 -0.089798 0.234687 -0.033573
2.91044 1.36662 3.75147 -0.611265 0.467854 0.753310
13.25789 2.36164 7.96428 0.503347 -0.593341 0.173183
14.50867 1.63855 7.00958 0.133343 0.048711 -0.377814
13.78178 0.66603 8.30251 0.199189 0.698630 0.146202
2.48533 2.07859 12.76416 0.007098 2.087135 -1.111593
2.62580 3.06167 11.10633 -0.343187 -0.055702 1.095345
3.38366 3.70302 12.57876 -0.435825 0.015484 0.170783
11.30425 9.71325 5.67777 0.215891 -0.478887 0.554993
12.09004 8.08503 5.48987 0.071968 0.518697 0.301444
10.46079 8.23064 6.18612 -0.402474 0.116822 0.399798
15.60017 14.30630 9.31076 -0.855588 -0.915999 -0.926775
14.09154 13.63008 9.32911 0.305362 0.819235 0.410507
15.64446 12.59182 8.72223 -0.066555 0.472385 -0.456163
15.50458 13.38293 11.76169 0.384181 0.212122 0.433520
15.91551 14.88935 12.58498 -0.193070 -0.018770 -0.258825
1.18451 13.54304 12.47747 -0.324236 0.760883 -0.165389
11.83860 11.44446 11.45550 0.981962 1.185289 0.209661
12.67521 13.09207 11.51708 -0.543222 0.268896 -0.294902
13.53355 11.73740 12.13838 -0.451169 -0.365885 -0.119610
6.34313 11.04019 10.33355 0.772915 -0.159749 0.626309
6.66712 11.91177 11.87657 0.040623 -0.941699 -0.284504
7.99456 10.83649 11.15802 -0.213712 -0.195040 -0.564726
6.87384 14.13774 0.66329 0.283127 -0.086735 0.565637
6.24105 12.56404 1.41069 0.193629 0.054596 0.209433
7.74126 12.72679 0.33096 -0.988362 0.042015 -0.006535
15.69576 0.64699 7.17811 -0.339291 0.452013 0.145358
0.21899 14.87843 6.69204 0.967379 0.741269 -0.705136
1.71756 0.40149 6.79334 -1.384414 -0.043898 -0.843599
7.62410 2.01489 12.44517 0.018432 -0.481086 -0.342818
5.58917 1.39868 12.33665 0.035602 0.609839 -0.591026
6.93433 0.04530 12.33180 -0.426679 1.774712 -0.023979
6.91052 8.31059 4.18064 -0.131493 -0.385401 0.193180
7.29873 6.52578 4.32771 -1.100095 0.989477 0.214599
5.60518 6.84374 4.17739 0.752579 -0.464958 -0.299262
-----------------------------------------------------------------------------------
total drift: -0.009021 0.015103 0.067666
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1670.7360679263 eV
energy without entropy= -1670.4052537451 energy(sigma->0) = -1670.62579653
d Force = 0.2304612E+02[ 0.175E+02, 0.286E+02] d Energy = 0.2286261E+02 0.184E+00
d Force = 0.1304313E+03[ 0.104E+03, 0.157E+03] d Ewald = 0.1304246E+03 0.673E-02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.16E-01
Prediction of Wavefunctions ALPHA= 1.487 BETA=-0.658
Iteration 4( 1) number of electron 1185.0000062 magnetization
Iteration 4( 2) number of electron 1185.0000077 magnetization
Iteration 4( 3) number of electron 1185.0000063 magnetization
Iteration 4( 4) number of electron 1185.0000086 magnetization
Iteration 4( 5) number of electron 1185.0000078 magnetization
Iteration 4( 6) number of electron 1185.0000028 magnetization
Iteration 4( 7) number of electron 1185.0000086 magnetization
Iteration 4( 8) number of electron 1185.0000067 magnetization
Iteration 4( 9) number of electron 1185.0000082 magnetization
Iteration 4( 10) number of electron 1185.0000074 magnetization
Iteration 4( 11) number of electron 1185.0000062 magnetization
Iteration 4( 12) number of electron 1185.0000070 magnetization
Iteration 4( 13) number of electron 1185.0000062 magnetization
Iteration 4( 14) number of electron 1185.0000066 magnetization
Iteration 4( 15) number of electron 1185.0000068 magnetization
Iteration 4( 16) number of electron 1185.0000069 magnetization
Iteration 4( 17) number of electron 1185.0000069 magnetization
Iteration 4( 18) number of electron 1185.0000070 magnetization
Iteration 4( 19) number of electron 1185.0000071 magnetization
Iteration 4( 20) number of electron 1185.0000069 magnetization
Iteration 4( 21) number of electron 1185.0000069 magnetization
Iteration 4( 22) number of electron 1185.0000070 magnetization
Iteration 4( 23) number of electron 1185.0000069 magnetization
Iteration 4( 24) number of electron 1185.0000070 magnetization
Iteration 4( 25) number of electron 1185.0000070 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -44.2688674 -24.9285892 -29.8831608 4.4625214 -21.8919982 -22.6549973
in kB -20.2930936 -11.4274031 -13.6986061 2.0456445 -10.0354130 -10.3851760
external PRESSURE = -15.1397009 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 18.22 kB
total pressure = 3.08 kB
Total+kin. -3.255 6.018 6.473 0.552 -11.206 -9.072
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32181 0.41774 2.73853 1.651614 -3.330351 0.360801
3.56407 3.70253 8.67607 -5.198182 -1.656493 -0.574876
11.08317 3.79936 9.03047 -0.387684 -1.923698 0.287043
4.81662 4.11827 8.90429 5.506806 -2.048291 -3.110273
11.60873 6.77626 7.26251 -2.222798 4.015466 1.170188
3.69750 6.01423 12.99306 -0.444740 0.756591 -2.351951
1.07571 10.13058 12.06389 0.398066 0.594677 -0.046670
3.19327 0.58485 6.18953 -3.279019 2.008735 1.413056
10.45520 14.93741 5.30874 -0.321871 0.175733 -0.205470
3.09261 11.57800 1.02016 -3.469643 -5.111721 3.404112
10.75310 3.85812 7.83209 0.101842 -0.071577 -1.909816
9.39791 9.95253 1.78082 2.458671 -1.239529 1.833740
9.79585 5.88434 1.73645 -1.123501 -1.756592 -1.174226
7.36318 6.96446 11.95354 -2.324708 -0.696562 -1.124695
5.34495 14.25945 2.49338 0.450650 0.066991 6.334536
5.14187 14.42286 1.34619 -2.288730 1.957709 -5.112699
12.07781 5.47517 9.49801 1.093630 -2.484828 -0.328647
12.80969 2.74352 5.43135 -4.108590 0.108605 0.473433
1.26738 11.32808 11.25236 2.007595 0.078678 0.960247
9.46203 13.76431 12.60390 1.156107 1.229625 -1.637747
9.27575 0.30418 10.70933 -0.275781 0.559486 -0.461831
5.70134 10.70704 5.76820 0.591071 0.089440 -0.143630
6.67468 5.63117 11.75885 1.523027 0.499723 -1.165513
8.01691 7.08092 13.16998 -1.894343 -0.424541 2.141102
11.45366 10.97145 8.29863 -0.995951 0.021743 -1.797622
13.05814 0.17791 12.20924 1.501384 -2.659658 1.208698
1.14808 0.12363 13.54847 -1.846599 -1.156428 -0.176795
4.73694 12.76746 9.72327 1.061922 -1.587656 -0.457404
9.71107 6.66172 4.11925 -1.895534 0.725014 -0.248834
3.65066 3.03424 5.17798 -1.047440 -0.193792 -0.221711
11.22283 11.94597 0.99134 -1.892730 2.523098 0.145931
4.50757 8.92222 0.45321 1.160465 -0.353016 -0.449162
14.19231 15.32317 1.54151 -0.466429 0.538995 -0.323525
5.61398 1.72213 1.39168 -2.276562 0.636005 -2.885601
15.74548 4.21118 5.87899 3.655423 0.336794 1.944237
15.01223 3.15671 2.89490 0.322896 -1.163505 1.449271
1.36747 5.70339 9.18026 0.036754 0.263802 -0.210399
4.17258 7.11832 8.13351 0.571632 0.526325 -2.593652
2.28278 8.18827 10.58845 -2.206821 0.375264 -0.822032
4.28155 0.69794 9.27515 1.214226 0.609198 0.070543
3.68179 1.19699 3.02620 -0.556272 1.664244 0.174272
14.14045 1.66843 8.01606 -0.409422 0.535905 -2.328389
2.48959 3.13817 12.25895 -0.481960 0.703047 -0.404459
11.45898 8.69694 6.18650 -0.252529 0.752393 -0.317229
15.00334 13.50977 8.65577 2.352190 -2.463401 0.036105
0.11045 13.81427 12.57949 -1.459548 -1.402992 -0.611124
12.89172 12.04098 11.28496 -3.598640 -0.323146 3.031723
6.92083 10.93197 11.33175 -1.795059 0.490303 -1.917397
6.64732 13.01435 0.51244 1.609064 0.403769 -0.175454
0.48282 0.03693 6.92866 -1.163150 -0.555835 -4.519918
6.81583 1.18175 11.80223 0.002659 -1.166116 -3.799798
6.50862 7.36050 4.61845 0.190978 -0.909636 0.872190
2.02347 2.95922 8.26021 -0.993046 2.937299 1.534411
15.27723 15.23700 3.04320 -1.588830 3.486945 1.184640
10.12247 14.70437 6.99305 -0.327711 -0.631181 1.595521
15.34628 2.31759 9.33551 -2.823065 -2.456318 -1.773435
1.57093 14.91967 8.03065 1.167965 -0.621752 1.351930
0.87222 4.10027 12.51409 -0.970632 0.628323 1.394429
15.48255 5.16476 1.26730 2.129374 0.457074 -0.458145
2.15776 10.16863 1.81187 -1.947990 -2.999996 -0.206681
15.41029 5.24977 4.32849 0.895752 0.460579 -0.307340
4.45496 8.05547 3.53103 -1.083896 -0.845197 -0.148923
14.81171 6.02690 6.98094 -1.168109 0.053148 -1.020688
2.97532 7.12862 11.87586 0.682855 1.390722 1.920368
15.56911 9.79989 12.86700 -1.400030 -1.137861 1.876337
1.15331 12.48449 4.68299 0.025532 -0.528236 -0.888403
15.97671 9.80552 4.03375 -0.433139 -1.202930 0.490351
1.94970 9.64203 6.30120 -1.213074 4.332641 2.102441
1.19012 0.47327 10.73053 0.062563 0.666983 -1.273339
3.14820 15.91126 1.87301 0.109561 -1.584777 -2.235288
6.72921 2.56777 0.10613 -0.129433 3.586850 2.790759
7.71294 3.13033 2.79409 -0.722530 2.595407 -0.533745
7.54007 0.99649 5.09188 0.478983 -1.519604 1.037274
3.59174 14.19582 9.93352 -1.035102 -0.109784 1.797176
4.31828 1.11844 11.16516 0.184655 -2.268727 0.191750
4.31939 5.00105 0.61724 -0.905634 -1.667503 4.716929
5.68111 2.74275 6.21638 -0.296048 -0.291653 -0.079735
10.94514 9.15693 1.89014 2.790693 -0.110591 -0.545298
12.19395 10.31981 9.95862 -2.551318 -2.798706 -1.330026
4.62446 5.40047 10.38059 -0.436272 -1.114762 2.186284
3.76997 11.81985 12.02691 0.362759 -0.078002 0.444834
7.92801 10.77179 1.68582 -0.583555 0.931740 0.336156
5.88026 10.70114 3.86749 -0.844620 1.207437 -1.139519
5.54343 14.02277 4.02866 1.438320 -2.122569 8.671999
4.77443 7.46512 6.45366 -2.791732 -1.161922 -1.939199
6.33895 9.46197 12.41349 -0.014329 2.599240 3.456617
6.18493 8.96511 10.22732 1.852361 -0.909895 -1.235119
4.88989 14.58186 13.38135 -1.641081 -2.339084 -9.489752
9.56656 1.10046 1.70637 1.076833 -1.083049 2.269673
12.18712 1.68415 12.97531 2.164542 0.733838 -0.381167
9.09553 0.17799 12.52992 3.745818 -0.531115 0.744241
10.79264 15.16092 3.61046 -0.355831 1.484755 -2.176200
10.07158 3.76557 6.17104 -0.119038 -2.264378 -0.453271
12.36239 14.52978 9.06039 -1.629294 0.832041 -2.081345
13.73482 11.87696 9.62291 1.813779 0.372613 2.262551
11.67555 3.90280 10.61465 3.116785 1.963454 2.719608
11.47723 6.54993 12.44849 1.013914 -0.084391 -1.435715
14.05363 9.53535 1.85172 -0.023267 -0.913174 0.235648
8.59141 5.10066 4.63958 3.295542 -3.658312 1.444539
13.36917 6.72052 2.62356 -1.043136 -1.080872 -3.117930
12.46624 5.16361 7.51902 0.670437 -0.513208 0.721376
0.95765 8.26844 8.70012 0.340899 3.119528 -0.430513
10.36426 6.15303 9.36413 0.254355 1.928711 -1.679236
14.67055 6.94883 12.63120 -1.318530 -0.738296 1.041513
10.10967 8.56280 10.52218 -1.039892 0.424119 2.106699
15.56166 13.06904 0.56062 -0.308096 -0.546739 3.365262
11.00149 11.49956 2.85861 1.045398 0.389435 -1.158314
14.67218 13.99630 6.87426 -1.381347 -0.585493 -1.638057
0.46074 5.28015 11.56491 0.709222 -0.311207 0.980596
1.38210 8.98166 0.85821 1.071854 2.435435 1.643318
15.88225 3.69717 0.24842 1.819368 3.033559 -0.847810
14.03771 6.54476 4.30261 0.580203 0.261895 -5.764591
4.52259 1.90193 4.85649 -0.194893 2.052354 3.486912
5.73724 3.11353 9.27737 -1.299102 2.197745 0.579961
6.91100 1.31118 10.53896 -0.839574 0.321540 3.491095
9.21679 5.45383 10.17434 -1.764512 -1.300752 -0.519751
10.92638 1.07366 12.00042 3.366190 3.343273 -3.088359
4.86955 10.25421 0.07227 1.169918 -2.340897 0.299171
2.18411 10.09168 3.42310 4.231292 -1.367605 -3.003287
0.67446 8.49473 3.37292 -1.524310 0.085525 0.256419
5.80507 3.44605 4.68514 -1.114013 3.515518 1.446636
0.22608 9.78901 5.79141 1.672968 -0.319164 -2.311033
4.90741 6.72995 2.71171 -1.458777 2.868288 0.013728
4.07534 15.93534 6.01862 3.258640 -3.603038 -0.225343
5.29008 4.90335 7.81749 0.499409 -2.081292 1.685504
3.13760 10.31717 5.37489 -2.182158 -0.512034 3.023239
3.64398 7.91756 5.13681 3.908871 -0.626149 -0.995597
0.95502 4.41228 9.17397 0.197603 -2.121988 -1.560685
4.57564 6.94292 10.20494 0.385551 -1.468050 2.745580
2.47170 8.86886 12.76895 -1.672670 -0.440743 -0.376354
5.80808 13.79778 5.62397 -0.455643 0.496226 -3.388352
4.71985 14.89518 11.62260 4.306722 1.801947 -0.872704
0.71482 11.30481 3.38009 -4.124370 1.334601 3.425504
15.07390 0.97933 3.74336 -0.455586 -4.624976 -0.716082
7.48610 15.55746 1.51562 -0.729387 -0.693880 -1.984154
1.98814 13.75183 9.19830 1.389487 1.009338 0.426726
6.37193 7.39277 6.04642 -0.580740 0.446408 -0.127489
1.10948 0.45370 8.56717 6.206954 -2.757350 1.030956
3.89292 10.30974 11.53496 -0.834730 4.968331 1.202500
3.59059 13.39771 12.37695 -2.697844 -1.624252 -1.742544
0.01848 3.26956 3.84453 -2.297833 -0.436893 -2.515769
15.81295 0.24117 9.96310 -2.535766 0.572831 3.512844
7.74786 3.81514 0.42988 2.539138 -0.665320 -0.334452
13.76046 1.93925 0.04213 -4.558297 0.557063 -0.476593
8.62656 6.00354 7.81163 1.769030 -0.024700 0.460023
10.10873 6.55287 11.53523 1.305903 -2.734326 4.732550
3.49778 4.72127 2.06442 1.368441 -0.172294 -3.816501
7.28563 2.56592 4.77651 -0.098915 -3.398064 -0.991927
2.88655 5.39834 5.84723 0.409812 0.241934 0.780461
12.25746 11.29418 3.77131 -1.601251 0.228935 0.409703
8.39562 3.87325 6.25558 0.756867 2.920683 -0.488908
10.16800 7.45772 8.18592 1.400567 -3.305616 -0.939006
11.16526 15.58577 8.19886 0.494484 -3.665318 0.222501
8.95526 3.37217 3.95890 -0.013086 4.230739 -4.100873
12.76639 6.52694 13.39149 -1.527987 1.789536 0.136160
4.79965 9.71910 2.80321 2.545804 -0.255155 3.934957
8.53799 11.25798 12.92720 0.084665 -0.183748 2.984425
5.74109 4.23969 0.24208 -3.701920 -0.657174 -1.106863
7.23952 11.60452 3.10307 -1.009359 -2.986382 -0.774139
8.85419 6.50375 1.48990 1.037783 0.294144 1.857079
13.75130 9.83025 9.94054 -3.846947 -0.188757 -1.436612
7.77362 8.92993 9.85398 -3.929400 -0.967867 -0.986740
12.39201 8.24024 2.06609 -4.002887 -2.735793 3.555947
11.58661 7.50811 10.27477 -1.575238 3.485116 0.169685
8.24742 0.51911 8.67951 -0.568169 0.780706 -1.573684
9.79998 9.77970 9.50899 1.181741 -0.788701 1.998995
3.63252 12.42873 0.53696 2.024034 3.559667 0.820268
7.92938 1.78914 1.53233 2.572351 0.902903 3.002007
12.44664 9.99036 1.25548 1.162751 1.301783 -0.898527
6.34447 4.21767 2.79895 4.439057 -1.766479 -0.573014
7.81296 15.36102 13.21593 0.177295 0.509751 2.328254
4.57584 9.04812 10.44346 4.067365 -0.247180 -2.906304
12.15429 12.79008 9.16023 2.047467 5.570460 -0.858511
3.34492 0.32479 12.16247 -1.432989 2.866700 0.259201
1.17609 14.92821 0.65130 1.573909 3.116337 0.419059
5.77894 12.83659 13.07987 -0.075846 2.487773 -0.080840
9.44453 15.39058 2.38843 3.191672 1.292227 2.100263
10.52429 2.00479 2.64133 -1.092584 -1.351838 -1.119423
0.71680 1.16526 2.03229 0.290237 1.260773 1.317499
10.27822 0.95286 0.17460 -4.545394 -1.238454 3.992749
13.21556 14.53752 6.49145 1.854365 -0.899202 1.324585
10.64666 5.03928 5.38966 -0.753194 -0.172601 0.285343
13.91553 2.76751 5.32067 2.745576 -1.524728 -1.115221
10.58823 2.34779 5.50800 -0.953554 -0.084142 1.333035
12.31247 15.23980 3.13987 -1.721680 -0.560035 0.874812
14.01232 2.20560 10.25962 1.428005 2.265052 1.401726
2.03883 15.69930 3.67307 -4.255001 0.397678 -0.198225
12.22762 3.91363 12.13673 -2.009317 -1.824109 -0.677061
12.01731 8.83890 7.52357 -0.350536 -3.175048 -2.223008
13.87952 5.67466 11.83754 2.000648 2.190205 -3.288755
0.42911 5.12058 2.78213 -2.628418 3.072422 -0.829173
14.32197 7.81836 1.44948 0.454445 1.974242 2.377719
14.41653 8.65073 12.11092 2.901047 -1.197326 2.887287
13.88729 5.21453 1.61394 1.949300 1.030983 0.689109
15.42008 6.97496 5.85083 2.115887 0.105633 1.442486
11.90976 6.02763 2.25957 0.738034 1.019247 2.118430
14.24518 9.83147 3.55995 2.509245 -0.127903 -2.021743
14.07373 6.50992 10.09420 -0.271944 -1.483206 1.589508
8.95069 13.68446 7.47917 1.613406 0.924900 -0.333689
2.39920 8.61218 7.71170 -4.030069 1.152871 -1.993136
13.64837 5.23126 5.48263 -2.366579 0.132657 2.237283
15.88999 6.61480 0.27314 -1.771193 -1.915914 -1.842065
9.10029 8.45826 11.93140 2.546751 2.520205 -2.973595
0.08037 9.46357 9.33573 1.173540 -2.236621 -1.647758
8.47759 14.23826 11.71613 0.993627 -1.688473 0.753957
15.25584 10.45621 0.82668 -1.331106 -4.205973 -1.253262
0.58155 13.06044 2.02585 -2.323351 0.578015 -2.930643
7.91137 0.48020 7.44130 0.201496 -0.488072 -0.576184
9.81274 11.76943 6.35451 0.026795 0.473898 0.022048
0.50377 2.33572 7.87721 1.276585 3.247718 1.402089
7.08206 10.72796 0.27402 1.056202 -1.900419 -1.244026
1.20793 11.14257 7.66244 1.298579 -1.316547 -1.672420
15.96699 13.70931 5.72228 -2.241198 -1.360200 1.164180
14.11396 12.35075 0.60687 1.246370 2.464136 -0.555009
14.95702 11.24671 10.58361 2.787238 3.185422 -0.538981
13.64566 15.15009 9.80884 -3.304808 -1.128334 -0.864203
1.87027 12.17435 11.85919 -0.339142 -0.984130 -0.650841
1.74006 11.27095 10.23779 -0.436887 -0.177984 0.264755
0.28572 11.93402 11.21399 0.189614 -1.036645 -0.532033
10.23225 14.67869 12.83635 -0.501179 -0.815349 0.230861
9.10266 13.35753 13.53580 0.202098 0.189838 0.438764
10.20417 13.05360 12.16336 -0.523632 0.121079 -0.218429
8.49157 15.66352 10.34191 -0.347718 0.318413 -0.336905
9.19500 1.37361 10.46803 -0.058327 -0.282429 -0.377274
10.22044 15.95969 10.31103 0.234630 -0.145265 0.285066
5.57424 9.65752 6.12010 0.301261 0.415308 -0.120658
6.56244 11.20869 6.25295 0.085056 -0.248957 -0.317661
4.74466 11.21127 6.03994 0.298072 -0.145745 -0.535862
5.67065 5.77076 12.33964 0.802296 -0.116833 -0.719668
6.66283 5.11735 10.68184 0.003521 0.989400 1.267783
7.25885 4.87350 12.37009 -0.263983 0.336696 -0.189459
8.05036 8.01262 0.13043 0.221850 -0.133185 -0.691139
7.47584 6.35850 0.18557 -0.266618 -0.145891 -0.063133
8.99001 6.61446 13.03155 0.069343 -0.169528 -0.169413
12.16209 11.27073 7.49463 -0.122241 -0.244013 0.254571
10.72228 10.16649 7.92438 1.030862 0.218567 0.293568
10.66551 11.77519 8.35260 0.441478 -0.616388 0.144980
13.76901 0.60803 11.51406 0.494714 0.255160 0.040249
13.54768 15.71535 13.19059 -1.191142 0.425922 -2.456137
12.35917 15.62665 11.58616 0.231847 -0.493062 0.718006
1.47125 15.90227 12.47734 0.252674 0.054663 0.771474
0.10428 0.56791 13.37560 0.545384 -0.283223 0.563136
1.74288 0.95162 0.32677 0.357815 -0.082139 -0.456533
5.50942 12.92557 8.90668 -0.604190 0.072588 0.485376
5.37530 12.66576 10.65597 -0.372584 0.533447 -0.799507
4.28253 11.74960 9.51786 0.066080 0.912684 -0.179656
9.04950 7.27123 3.47283 0.457025 0.176916 0.348180
9.81598 7.12187 5.10696 0.116793 0.000736 -0.079035
10.65628 6.27599 3.64706 -0.538883 0.200696 0.201818
3.84478 3.49932 6.24292 -0.373817 -0.228463 -1.046207
3.59623 3.88013 4.43377 0.293475 -0.328429 0.240625
2.60694 2.60791 5.21933 0.180484 0.410807 0.303893
11.38144 13.03222 0.90297 -0.268681 0.253187 -0.015771
12.18488 11.52152 0.65515 -0.342538 0.239189 0.035946
10.24102 11.61014 0.50841 1.500828 0.461862 0.108654
3.62617 8.82961 1.13624 0.300894 -0.037948 -0.433871
4.32660 8.33435 13.17891 -0.434463 -0.013925 -0.020742
5.33999 8.29055 0.87538 -0.234690 0.694736 0.329822
13.57327 0.25018 1.57365 0.818783 -0.459585 0.053783
14.90366 15.35731 0.70484 -0.007171 0.128844 -0.160323
13.48359 14.50044 1.44851 0.214725 -0.318835 0.042238
5.92784 0.69980 1.63587 0.342828 0.394565 0.343155
4.57526 1.70117 0.93466 0.850766 0.000376 0.155840
5.55113 2.62889 2.07700 0.372929 -0.890780 -0.227691
0.56123 4.68961 6.53755 -0.549237 -0.474900 -0.792341
14.81648 3.99675 6.37642 -0.164736 0.174481 0.727516
0.04902 3.13676 5.70867 0.320856 0.983045 0.298298
14.19405 3.98072 2.80756 0.405070 -1.004971 0.613848
15.36296 2.90671 1.87137 -0.271908 -0.222818 0.451429
14.27818 2.23003 3.13198 0.929383 -0.438122 0.298874
1.76907 6.03853 8.14982 -0.569318 -0.433064 0.659437
0.47518 6.35114 9.54550 0.624941 -0.490720 -0.162125
2.20870 5.84182 9.90739 -0.217748 0.176242 -0.141800
1.36720 15.75229 4.95029 0.044474 1.219221 -1.357773
0.93290 1.21262 5.48543 0.545828 -0.535626 -0.770476
0.05138 15.77172 5.80524 0.858588 0.284094 -0.163633
4.78269 6.21757 8.30782 0.696585 0.617359 -0.515352
4.22123 7.97824 8.75699 0.102337 0.733733 -0.216379
3.18652 6.72103 7.92711 0.044795 0.010147 -0.156181
2.43620 9.25169 10.92827 0.197512 -0.947256 -0.789909
2.78612 8.08383 9.62181 -0.205268 -0.302860 -0.113472
1.16328 8.13784 10.74106 0.604513 -0.251803 -0.289279
5.17474 0.08321 9.01109 -0.355803 -0.115455 0.319117
3.30794 0.26692 8.99356 0.262796 0.387658 -0.085478
4.51554 1.63148 8.69605 -0.253997 -0.302728 0.278219
4.57351 0.71204 3.44834 -0.048269 -0.121028 -0.256032
3.92902 2.18671 2.66391 0.033341 0.137970 -0.206897
2.91418 1.37140 3.80604 0.784162 -0.066725 -0.709901
13.25718 2.31380 7.95705 -0.248848 0.063780 0.227907
14.44735 1.63576 6.93665 -0.010460 -0.043959 0.955761
13.78420 0.68945 8.30001 -0.047556 -0.302641 0.332100
2.52073 2.16300 12.73579 -0.143306 -0.091550 -0.078069
2.59718 3.08569 11.13871 -0.242355 -0.235894 0.475320
3.39986 3.71530 12.55094 -0.745034 -0.023202 0.156380
11.32206 9.71707 5.69503 0.120212 -0.252007 0.489386
12.09403 8.10913 5.48081 0.054506 0.399248 0.294622
10.40765 8.24784 6.16841 0.896121 0.611915 0.324759
15.54643 14.24324 9.34071 -0.133912 -0.352364 -0.851999
14.11887 13.74568 9.40055 0.635866 0.667100 0.038651
15.71929 12.60415 8.66997 -0.429550 0.499032 -0.301367
15.47169 13.38511 11.78968 0.229344 -0.191457 0.027039
15.88057 14.87070 12.55156 0.010226 0.051620 -0.094726
1.15402 13.51873 12.48252 0.105597 0.741001 -0.293342
11.76432 11.53315 11.52188 1.373951 1.024775 -0.366324
12.67113 13.13075 11.53632 -0.065680 -0.898067 -0.560942
13.44603 11.69524 12.16449 -0.015665 -0.304825 -0.084683
6.36537 11.06370 10.31909 0.639796 -0.352485 0.610971
6.61700 11.89399 11.84927 0.317600 -0.823747 -0.130114
7.97930 10.81908 11.14176 -0.016330 -0.071168 -0.402581
6.94335 14.14730 0.71094 -0.333784 -0.554599 0.589020
6.26115 12.50938 1.38733 0.197094 0.212917 0.297480
7.74528 12.79734 0.29290 -0.900655 -0.412309 -0.031213
15.62457 0.65244 7.11747 -0.022196 0.359660 0.436313
0.19160 14.87097 6.58322 1.349749 0.626595 -0.450164
1.70601 0.44999 6.58126 -1.758759 -0.110351 0.295070
7.71692 2.08130 12.42755 -0.593685 -0.579591 0.183956
5.49820 1.43434 12.36163 -0.301004 0.818011 -0.868105
6.86337 0.08586 12.36581 -0.111369 1.830354 -0.386004
6.94282 8.30576 4.17484 -0.414177 -0.546184 0.257967
7.26265 6.55970 4.34660 -0.029242 0.388332 0.118167
5.67257 6.67915 4.15677 0.710801 1.024080 -0.147717
-----------------------------------------------------------------------------------
total drift: -0.041426 -0.129328 0.000517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1691.8879372670 eV
energy without entropy= -1691.5413903121 energy(sigma->0) = -1691.77242162
d Force = 0.2112584E+02[ 0.143E+02, 0.279E+02] d Energy = 0.2115187E+02-0.260E-01
d Force = 0.7923265E+01[-0.328E+02, 0.486E+02] d Ewald = 0.7978031E+01-0.548E-01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.15E-01
Prediction of Wavefunctions ALPHA= 1.485 BETA=-0.691
Iteration 5( 1) number of electron 1185.0000451 magnetization
Iteration 5( 2) number of electron 1185.0000509 magnetization
Iteration 5( 3) number of electron 1185.0000424 magnetization
Iteration 5( 4) number of electron 1185.0000438 magnetization
Iteration 5( 5) number of electron 1185.0000484 magnetization
Iteration 5( 6) number of electron 1185.0000422 magnetization
Iteration 5( 7) number of electron 1185.0000469 magnetization
Iteration 5( 8) number of electron 1185.0000459 magnetization
Iteration 5( 9) number of electron 1185.0000463 magnetization
Iteration 5( 10) number of electron 1185.0000457 magnetization
Iteration 5( 11) number of electron 1185.0000462 magnetization
Iteration 5( 12) number of electron 1185.0000460 magnetization
Iteration 5( 13) number of electron 1185.0000459 magnetization
Iteration 5( 14) number of electron 1185.0000451 magnetization
Iteration 5( 15) number of electron 1185.0000453 magnetization
Iteration 5( 16) number of electron 1185.0000458 magnetization
Iteration 5( 17) number of electron 1185.0000457 magnetization
Iteration 5( 18) number of electron 1185.0000457 magnetization
Iteration 5( 19) number of electron 1185.0000459 magnetization
Iteration 5( 20) number of electron 1185.0000458 magnetization
Iteration 5( 21) number of electron 1185.0000458 magnetization
Iteration 5( 22) number of electron 1185.0000457 magnetization
Iteration 5( 23) number of electron 1185.0000457 magnetization
Iteration 5( 24) number of electron 1185.0000457 magnetization
Iteration 5( 25) number of electron 1185.0000457 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -4.5068769 14.0725400 8.9684802 8.3441548 -27.3903867 -20.0845848
in kB -2.0659773 6.4509301 4.1112009 3.8250067 -12.5559047 -9.2068847
external PRESSURE = 2.8320513 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 20.65 kB
total pressure = 23.48 kB
Total+kin. 16.879 26.261 27.296 2.030 -13.445 -8.177
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.30249 0.39619 2.70858 3.986838 -6.496734 3.137838
3.59426 3.73813 8.69712 -8.096735 -2.040879 -0.717363
11.06701 3.76975 9.00123 -0.139830 -1.278000 0.017399
4.84416 4.08003 8.87278 6.287229 -1.676933 -2.546427
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4.18148 8.02912 8.68058 0.206330 0.426927 0.217313
3.18828 6.67517 7.84116 0.638776 0.304776 0.174434
2.44286 9.25744 10.89156 0.240630 -1.302129 -0.740013
2.78423 8.09389 9.64177 0.351902 -0.521755 -1.354105
1.20992 8.14904 10.78620 -0.626584 -0.334863 -0.430267
5.15449 0.10854 9.00943 0.421897 -0.832012 0.099610
3.32047 0.30708 8.97349 -0.409976 0.050760 -0.181583
4.52497 1.59190 8.71188 -0.073935 0.784704 -0.353928
4.56748 0.66213 3.33649 0.635885 -0.104187 0.372236
3.92146 2.22541 2.69498 0.109901 -0.165204 -0.288443
2.94671 1.37334 3.83002 0.992746 -0.355922 -1.073586
13.24730 2.27207 7.95884 -0.872689 0.594099 0.243984
14.39044 1.63156 6.90487 0.122566 -0.127600 1.067691
13.78466 0.69980 8.31003 -0.105602 -0.773152 0.363546
2.54804 2.23740 12.70675 -0.085163 -3.269850 1.495398
2.56181 3.09908 11.18618 -0.097500 -0.357196 -0.748652
3.38717 3.72575 12.53110 -0.555396 0.199315 0.255993
11.34293 9.71125 5.72909 -0.038200 0.420211 0.172874
12.09973 8.14614 5.48338 0.213075 0.074867 0.012196
10.39191 8.28638 6.16414 1.046838 0.565228 0.180412
15.49194 14.17206 9.33671 0.854251 0.674134 -0.054313
14.16764 13.87695 9.46782 0.193365 0.945125 -0.002419
15.77232 12.63402 8.61064 -0.246241 0.078685 -0.133168
15.44988 13.38002 11.81648 -0.122382 -0.661145 -0.526642
15.84875 14.85543 12.51724 0.151838 -0.079140 0.058619
1.12984 13.52380 12.47630 0.490947 0.587578 -0.389508
11.74682 11.65289 11.56947 0.996000 0.592720 -0.613428
12.66494 13.13310 11.53326 0.229992 -0.948706 -0.511693
13.36479 11.64508 12.18540 0.346971 -0.150519 -0.093444
6.40960 11.07230 10.32842 0.013359 -0.319538 -0.224535
6.58258 11.84707 11.81928 0.288966 0.056857 0.376437
7.96462 10.80039 11.11185 -0.007370 0.064016 -0.091689
6.99503 14.13555 0.77669 -0.695759 -0.453762 0.518725
6.28699 12.46690 1.37684 0.207039 0.381933 0.134549
7.71559 12.84707 0.25667 -0.032289 -0.752369 -0.260135
15.55813 0.67080 7.07776 0.503099 -0.153214 0.223772
0.21641 14.88732 6.46625 1.054476 -0.177691 -0.079972
1.63015 0.49060 6.39675 -1.667094 -0.077993 1.160383
7.78044 2.12100 12.41813 -0.868506 -0.528497 0.586214
5.40320 1.49754 12.35245 -0.605933 0.951953 -0.926779
6.79384 0.19110 12.38284 0.063783 1.263417 -0.606486
6.95722 8.28106 4.17906 -0.402236 -0.168976 0.107059
7.22831 6.60537 4.36839 1.381563 -0.639777 -0.105678
5.76102 6.56543 4.13230 0.289580 1.915738 0.089926
-----------------------------------------------------------------------------------
total drift: 0.003011 -0.152368 0.018028
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1707.6733877037 eV
energy without entropy= -1707.3034455305 energy(sigma->0) = -1707.55007365
d Force = 0.1556336E+02[ 0.910E+01, 0.220E+02] d Energy = 0.1578545E+02-0.222E+00
d Force =-0.1219620E+03[-0.163E+03,-0.814E+02] d Ewald =-0.1220019E+03 0.399E-01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.16E-01
Prediction of Wavefunctions ALPHA= 1.653 BETA=-0.869
Iteration 6( 1) number of electron 1185.0000716 magnetization
Iteration 6( 2) number of electron 1185.0000738 magnetization
Iteration 6( 3) number of electron 1185.0000714 magnetization
Iteration 6( 4) number of electron 1185.0000683 magnetization
Iteration 6( 5) number of electron 1185.0000753 magnetization
Iteration 6( 6) number of electron 1185.0000681 magnetization
Iteration 6( 7) number of electron 1185.0000726 magnetization
Iteration 6( 8) number of electron 1185.0000741 magnetization
Iteration 6( 9) number of electron 1185.0000721 magnetization
Iteration 6( 10) number of electron 1185.0000715 magnetization
Iteration 6( 11) number of electron 1185.0000737 magnetization
Iteration 6( 12) number of electron 1185.0000717 magnetization
Iteration 6( 13) number of electron 1185.0000710 magnetization
Iteration 6( 14) number of electron 1185.0000713 magnetization
Iteration 6( 15) number of electron 1185.0000712 magnetization
Iteration 6( 16) number of electron 1185.0000718 magnetization
Iteration 6( 17) number of electron 1185.0000714 magnetization
Iteration 6( 18) number of electron 1185.0000720 magnetization
Iteration 6( 19) number of electron 1185.0000717 magnetization
Iteration 6( 20) number of electron 1185.0000719 magnetization
Iteration 6( 21) number of electron 1185.0000718 magnetization
Iteration 6( 22) number of electron 1185.0000718 magnetization
Iteration 6( 23) number of electron 1185.0000718 magnetization
Iteration 6( 24) number of electron 1185.0000719 magnetization
Iteration 6( 25) number of electron 1185.0000719 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 31.7734603 42.7059457 60.8896809 7.9988928 -25.0591794 -9.4619182
in kB 14.5651299 19.5766416 27.9121664 3.6667367 -11.4872664 -4.3373956
external PRESSURE = 20.6846460 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 19.64 kB
total pressure = 40.32 kB
Total+kin. 32.674 39.251 49.038 2.093 -11.775 -4.185
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.29761 0.35779 2.69186 3.912716 -7.098978 2.855412
3.59626 3.76311 8.71336 -7.469635 -1.382258 -0.345037
11.05247 3.74003 8.97573 0.012057 -0.761257 -0.351046
4.88716 4.04157 8.83758 3.865100 -1.733717 -2.413137
11.49107 6.99806 7.26972 -1.429108 3.039304 2.996062
3.75781 5.92456 13.02376 -2.270746 3.777026 -5.341023
1.10504 10.16847 12.07098 -0.475158 -1.081608 1.155687
3.15654 0.59670 6.19293 1.795277 -0.785419 0.286435
10.44366 14.94587 5.31266 -0.365571 0.135532 -0.229568
3.09746 11.57951 1.03298 -6.843653 -10.126599 5.764508
10.77742 3.87717 7.70903 2.173500 -0.273644 4.472467
9.30977 9.98268 1.79468 7.997701 -3.937885 2.176750
9.76781 5.85776 1.71042 1.628861 -3.434517 -0.599561
7.36144 6.94936 11.97533 -2.509282 0.361138 -3.139016
5.36250 14.27145 2.57054 -0.772198 0.798960 0.046331
5.11154 14.45014 1.33618 -1.107577 1.395465 0.040088
12.24721 5.37409 9.50776 -0.950036 -0.992308 -0.622563
12.77497 2.75023 5.45435 -0.971677 0.453465 0.233431
1.30279 11.28253 11.24993 1.425739 0.512576 0.578676
9.46274 13.76114 12.54761 2.228253 0.648973 0.789424
9.25723 0.29022 10.72514 -0.561659 0.377116 -0.333384
5.74243 10.73401 5.79199 1.322288 -0.659617 -1.573995
6.72734 5.65694 11.72112 2.876293 0.007049 -0.903582
7.93459 7.09012 13.17085 -0.344617 -1.267268 2.721031
11.46008 10.95447 8.22881 -1.051415 0.867961 -0.133466
13.08412 0.12585 12.18900 0.576550 -0.982091 -0.685485
1.14749 0.07521 13.56750 -0.807262 1.265422 -1.591134
4.73668 12.76014 9.71278 0.558064 -0.109597 -0.635256
9.69867 6.71857 4.09291 -2.925499 0.160479 1.321917
3.65399 3.05713 5.17132 -1.534732 -0.325966 0.445173
11.19772 12.02184 0.97961 -1.175454 2.649882 1.213262
4.53157 8.94276 0.44633 0.450044 -2.106205 -0.272975
14.18497 15.31954 1.55216 0.211225 0.297198 -0.027504
5.58184 1.69801 1.35033 -1.006145 1.069416 -3.167459
15.83202 4.23557 5.93894 1.220423 1.586601 1.201901
15.02921 3.12699 2.96513 -1.661452 -1.181981 -1.125519
1.34782 5.65210 9.17373 0.781253 2.648545 0.015145
4.16003 7.14821 8.06504 1.089775 -0.279654 -1.837138
2.26190 8.16650 10.54199 -0.677016 0.720337 -0.788395
4.28466 0.69557 9.25385 1.104140 0.836670 1.604824
3.70256 1.21853 2.99032 -0.637247 1.632492 0.037958
14.11709 1.65562 7.97231 -0.661764 0.239484 -0.422666
2.48219 3.14732 12.27309 -1.400839 0.870501 0.518187
11.47329 8.71392 6.20015 -0.519104 0.373205 -0.975590
15.04429 13.44795 8.61943 -0.209488 -2.442049 -1.107928
0.07337 13.77720 12.56739 -1.073508 -0.324353 0.155046
12.82907 12.02437 11.31216 -2.164073 -0.584377 2.082394
6.89415 10.92792 11.29983 -0.132804 -1.357400 -0.866131
6.65249 12.98547 0.48545 1.252994 1.570466 2.297335
0.39374 0.07417 6.78794 1.289596 -1.186740 -0.398480
6.82782 1.18443 11.66853 -0.072693 -2.342874 13.337119
6.50840 7.36781 4.65087 -0.527288 -1.683903 -0.050992
1.95508 2.95792 8.25193 3.196904 4.521425 2.736744
15.26690 15.27572 3.04784 -2.196518 2.285806 0.946249
10.10085 14.70250 7.01578 0.835807 0.040006 0.513770
15.30723 2.30932 9.31650 -2.119517 -2.732325 -2.245241
1.60476 14.86952 8.05878 -0.958898 2.113695 -0.672506
0.85890 4.11914 12.52073 1.033585 -1.885283 2.457026
15.50742 5.17382 1.25580 1.850309 0.416179 -0.518969
2.12751 10.13330 1.80272 -0.940642 -1.202208 -0.064221
15.43325 5.23717 4.33438 0.004635 0.942052 -0.365405
4.44558 8.04359 3.53410 -0.943051 0.557713 0.763401
14.80919 6.04338 6.97000 -2.120746 -1.053837 0.024311
2.95138 7.18294 11.85663 2.059950 -0.077544 4.118226
15.56201 9.80218 12.88863 -0.382879 -1.099895 0.882941
1.15242 12.47268 4.67550 -0.117298 -1.150054 -1.406177
15.96402 9.78993 4.04620 0.071976 0.243439 0.505997
1.93873 9.69605 6.33112 -2.142985 4.387041 2.320597
1.18972 0.46401 10.70500 1.047640 0.663062 -1.282876
3.15724 15.91771 1.87381 0.644024 -1.790509 -2.796640
6.73615 2.60524 0.14250 0.195171 3.239406 1.611193
7.70392 3.15340 2.77992 1.229332 1.523979 -0.027593
7.54750 0.98891 5.10395 0.747576 -2.368174 1.011552
3.57761 14.19370 9.94970 -0.402057 -0.293168 1.654870
4.33278 1.10540 11.17487 0.129190 -2.273913 -0.558717
4.29730 4.99017 0.67720 1.591724 -1.684373 1.699329
5.67675 2.74710 6.22095 -0.267989 -0.116282 -1.070888
11.02427 9.13246 1.88112 0.175811 2.009746 -1.220417
12.16703 10.27751 9.94772 -3.486075 -1.062693 -2.331857
4.61220 5.41835 10.38165 -1.007306 -5.663106 2.242982
3.78328 11.80711 12.06356 0.417102 1.932892 0.704662
7.92637 10.76661 1.69383 -2.735211 2.148982 0.300029
5.86167 10.71726 3.86424 -0.824197 1.028819 -0.586342
5.56087 14.00141 4.15427 -1.018432 -0.215672 -5.352012
4.74339 7.44402 6.43462 -1.881402 -0.677770 -3.002776
6.32849 9.47379 12.46847 -0.162074 2.790287 2.376669
6.20075 8.94575 10.23313 1.022113 -0.579855 -0.512389
4.85151 14.54168 13.25434 -0.419687 -2.825447 -5.150743
9.57502 1.10811 1.73345 -0.808055 -1.854144 3.451639
12.22958 1.67754 12.97800 0.188830 0.052996 -1.306045
9.11789 0.16316 12.52929 3.529389 -0.620772 2.397695
10.79233 15.16644 3.58618 -3.089011 1.508595 -1.052298
10.07748 3.74760 6.14239 -1.239937 -2.535834 -1.148520
12.34674 14.54094 9.04003 -3.173647 -0.476826 -3.612975
13.75408 11.87630 9.64355 1.729528 0.971279 2.348148
11.72363 3.91896 10.71181 -0.441098 1.875858 -8.752840
11.49196 6.53836 12.44594 -0.183360 0.038673 -2.036080
14.07857 9.52879 1.89646 -0.600894 -0.802408 -1.395828
8.61333 5.06233 4.66440 3.736035 -2.984383 1.151673
13.36403 6.70387 2.59571 0.348741 -0.896213 -2.569897
12.49019 5.10744 7.52554 -0.227566 1.221991 0.315628
0.96689 8.30585 8.66996 1.533432 0.886047 -1.195148
10.28468 6.20116 9.37739 3.259132 0.064942 -1.826284
14.66188 6.94619 12.64857 -1.243567 -0.756848 1.097406
10.08636 8.56050 10.52585 -0.147362 0.003785 2.268933
15.54594 13.07638 0.58474 1.111304 0.065056 2.588415
11.01569 11.49239 2.85762 -2.103082 0.887835 -3.864887
14.66312 14.00030 6.84315 1.330371 -1.451350 0.542658
0.47676 5.25475 11.62401 -0.050967 2.289484 -1.562399
1.41354 9.04599 0.90012 -0.177150 0.726474 0.333149
15.94466 3.76278 0.21059 0.670075 2.164130 0.825444
14.05191 6.56299 4.22112 1.173610 -0.371893 -4.743470
4.50690 1.94547 4.91274 0.101156 0.973161 2.779323
5.69923 3.14448 9.28274 1.009990 0.082192 1.523786
6.88436 1.34981 10.60654 0.538321 2.501356 -14.348281
9.19623 5.46331 10.16057 -2.554988 -1.851517 0.117312
10.97544 1.14558 11.91871 2.584459 2.869544 0.127253
4.90317 10.20152 0.06229 1.637953 -0.043963 -0.255199
2.25063 10.06746 3.35023 3.663819 -1.029756 -1.104451
0.64391 8.52127 3.37589 -0.680026 -0.794600 -0.247906
5.79035 3.50566 4.70229 -1.144909 3.892178 1.768108
0.27224 9.77638 5.73447 1.140318 -0.392534 -1.191787
4.88570 6.79979 2.70222 -0.900786 1.215909 -0.994312
4.08882 15.92696 6.03017 -1.419115 -0.539495 0.685924
5.28050 4.85271 7.87770 1.597148 -0.065065 -0.258506
3.11675 10.32242 5.44082 -1.167370 -0.283705 1.992006
3.71223 7.87813 5.10947 2.950799 -0.098721 -1.060929
0.98255 4.41595 9.15819 -0.588314 -5.454860 -1.294241
4.57909 6.88379 10.26401 -0.126429 3.244773 1.102795
2.43118 8.87113 12.75664 -0.970008 -1.055486 -1.314936
5.80982 13.81448 5.54029 1.532408 -0.988153 7.902630
4.78770 14.91441 11.57671 3.515036 1.459821 -0.549089
0.62551 11.31116 3.44551 -3.051660 1.025457 3.863949
15.05748 0.88060 3.74291 -0.661624 -2.769502 -0.675959
7.48766 15.54824 1.46119 -0.805588 -1.026740 -2.165158
2.00132 13.77165 9.19147 1.434577 -0.161906 1.082092
6.36480 7.39773 6.04374 -1.218086 0.370324 0.747995
1.21819 0.40077 8.60329 5.099349 -2.250746 1.287877
3.88391 10.40462 11.54555 -0.538030 0.977272 -0.162022
3.55267 13.35088 12.34184 -2.192056 0.003305 -1.139906
16.00115 3.27713 3.79524 -0.428937 -0.093530 -0.041988
15.79040 0.26874 10.04827 -3.137680 0.843767 2.078795
7.79489 3.79885 0.41387 2.036568 -0.065364 -0.149406
13.68495 1.93058 0.02885 -2.875847 0.814380 0.201517
8.65341 6.00305 7.81376 1.309197 -0.285101 0.295303
10.11180 6.48240 11.64048 1.651163 -1.977302 4.104991
3.52338 4.72317 1.97254 -1.023108 -0.880440 0.483190
7.25994 2.49649 4.75884 0.908213 -2.329915 -1.294987
2.90773 5.40661 5.86448 0.415261 0.257150 0.956354
12.20642 11.30181 3.73147 1.543385 -0.308983 2.780462
8.40772 3.93013 6.26537 0.243635 2.408145 -1.021191
10.18480 7.40009 8.18311 2.275662 -1.710547 -2.445556
11.17910 15.52316 8.18590 0.406630 -2.853384 0.450617
8.99512 3.47430 3.89446 -1.382559 3.340722 -3.400723
12.72970 6.55299 13.36458 0.199639 1.821551 1.237266
4.82489 9.72464 2.87137 2.399110 -0.521932 3.212610
8.52248 11.24241 12.98286 -0.531491 -0.451003 2.935493
5.66580 4.23123 0.22599 -2.027658 -1.279354 -1.084319
7.21635 11.52923 3.07775 -1.161698 -2.380523 -0.386611
8.87673 6.51389 1.51328 -1.836465 2.127555 0.695833
13.69159 9.85544 9.92198 -1.909614 -0.460742 -1.374049
7.70294 8.92051 9.80363 -1.884944 -1.087724 -1.375184
12.31128 8.17142 2.12305 -2.635695 -1.649313 2.962002
11.57065 7.56975 10.26190 -2.502119 2.394369 0.653603
8.24235 0.52496 8.64093 0.035559 0.840289 0.849192
9.80611 9.77510 9.58157 1.564849 0.797479 0.542950
3.61786 12.41225 0.60021 5.387555 8.710795 -2.086959
7.97730 1.77864 1.56563 1.066128 1.328084 3.051601
12.44969 10.02950 1.21473 1.088980 -0.357418 0.382354
6.43667 4.18532 2.79348 2.744015 -0.872733 -0.709686
7.83097 15.34753 13.25715 -0.023709 1.233407 1.615595
4.64377 9.04612 10.39075 2.429289 0.164385 -2.271084
12.19178 12.90563 9.16876 1.095353 2.852903 -0.843412
3.34187 0.40224 12.14637 -2.273904 1.663045 1.169779
1.18513 14.98801 0.67532 1.359578 0.567724 2.048083
5.78123 12.92125 13.10942 -1.506638 1.687247 -1.740703
9.49606 15.39356 2.38425 2.779900 0.932330 2.336529
10.51704 1.97000 2.61728 0.292271 0.004603 0.616554
0.75910 1.14708 2.09118 -2.444539 5.945524 -2.488439
10.20439 0.94136 0.30637 -1.671893 -1.512347 -3.051037
13.25734 14.50723 6.53445 -1.082537 0.292196 0.426782
10.63308 5.00577 5.40346 -0.684709 1.436692 -1.087235
13.90123 2.71113 5.31166 0.206185 -1.310003 -0.658373
10.58944 2.33889 5.54014 -0.919511 -1.087980 0.790121
12.25960 15.26178 3.18080 1.156653 -0.484318 0.082374
14.03503 2.25249 10.26116 0.631806 2.206939 1.851494
1.93990 15.70614 3.67366 -2.276135 0.320049 -0.901464
12.18002 3.87078 12.08693 0.735998 -1.778885 7.064807
11.98391 8.78733 7.50665 0.516132 -4.654268 -0.832514
13.90598 5.70227 11.77197 1.915301 2.268689 -3.217588
0.38467 5.15545 2.74520 -1.942264 2.553565 -0.158603
14.34070 7.87544 1.49078 -0.272361 1.031982 2.207233
14.50459 8.62685 12.15496 2.209810 -1.281306 2.299963
13.94032 5.22578 1.59445 0.746990 0.912233 0.916197
15.43432 6.97753 5.90696 2.405849 0.927499 -0.111437
11.90972 6.04616 2.31616 0.117236 -0.108542 1.566403
14.29513 9.82621 3.52456 1.498143 0.151108 -0.979622
14.09414 6.52049 10.13311 -0.865363 -2.021472 1.670270
8.97194 13.70967 7.48260 0.347473 0.127509 0.223926
2.33310 8.63084 7.67218 -3.308635 0.512292 -1.530886
13.60547 5.20355 5.51265 -1.729011 0.205346 2.796702
15.85167 6.58063 0.24173 -1.506471 -1.265548 -1.672130
9.15487 8.54249 11.85716 1.334192 0.984681 -0.843040
0.11379 9.42366 9.28582 -0.629874 -0.272194 -0.398628
8.52431 14.21145 11.72678 -0.789973 -0.811392 -0.500262
15.25913 10.34924 0.80297 -1.657456 -2.514372 -0.623534
0.51906 13.02730 1.98281 -1.556164 0.649942 -2.704127
7.91998 0.47183 7.44067 -0.301607 -0.549162 -2.644011
9.80657 11.78540 6.34723 0.034708 0.429020 -0.158256
0.53326 2.42187 7.89314 -1.859857 0.267765 0.545356
7.10231 10.68241 0.28071 1.110632 -1.343369 -2.425851
1.25928 11.11057 7.61357 1.386997 -1.381340 -1.905958
15.92428 13.67036 5.77092 -1.540250 -0.806234 0.432642
14.13082 12.42411 0.59048 -0.442632 0.819459 -0.370783
15.01430 11.30553 10.58271 1.711406 2.683715 -0.148822
13.56862 15.11478 9.79816 0.424598 -0.669114 0.149223
1.78074 12.12859 11.78805 0.332392 0.400004 0.232761
1.69564 11.30704 10.24339 0.236119 -0.650367 -0.893797
0.27383 11.80758 11.16512 -0.742735 -0.665415 -0.682914
10.27017 14.65097 12.85625 -0.571685 -0.225717 -0.037921
9.20889 13.35991 13.54558 -0.018309 0.219325 -0.279633
10.22509 13.11557 12.09842 -0.007988 -0.557897 -0.464130
8.42300 15.69275 10.40681 -0.215124 0.129761 -0.650434
9.20531 1.34518 10.46997 -0.043859 0.171739 -0.443750
10.18213 15.91446 10.32075 0.224788 -0.256204 0.153810
5.63288 9.70645 6.14064 0.278938 -0.312023 0.044780
6.61181 11.21346 6.22117 0.494923 0.310036 0.138887
4.79241 11.16997 5.98880 -1.046863 0.785192 0.130437
5.80767 5.83203 12.24869 -1.465024 -0.128000 0.341826
6.79144 5.10508 10.75509 -0.248160 0.646871 -0.217118
7.23494 4.92797 12.40194 0.179525 -0.135457 0.172849
8.05248 7.95326 0.14661 0.204782 0.985334 -0.106351
7.32214 6.32466 0.06719 0.112999 -0.002255 0.862436
8.86392 6.52500 13.01229 0.297653 -0.125666 -0.025560
12.13128 11.28611 7.43413 0.331797 0.085206 -0.001183
10.84989 10.11831 7.91007 0.280285 -0.631446 -0.041211
10.53885 11.62441 8.24103 1.059260 0.132922 0.405145
13.81546 0.65970 11.55158 -0.134969 -0.326020 0.274140
13.46952 15.68154 13.09896 0.085514 -0.494625 -0.228028
12.39556 15.56440 11.57142 0.157395 -0.207533 0.513663
1.52224 15.80547 12.53775 -0.062658 0.217410 0.048059
0.15841 0.58072 13.40031 -0.176666 -0.265033 0.277311
1.79749 0.93708 0.18326 0.409234 -0.162154 0.216087
5.53303 12.95851 8.97097 -0.148303 0.373558 -0.302956
5.36597 12.74654 10.61673 -0.100402 -0.078684 0.082527
4.33261 11.78669 9.41112 -0.278271 -0.037090 0.099865
9.04102 7.32878 3.49337 -0.005517 0.472671 -0.301262
9.73169 7.11612 5.10372 0.339071 0.177245 0.179218
10.61371 6.33756 3.67466 0.636098 -0.316996 -0.324467
3.74780 3.54946 6.19630 0.271289 0.005383 -0.214601
3.58916 3.90198 4.48288 0.277800 0.248634 -0.689587
2.62071 2.66205 5.26677 -0.273069 0.099376 -0.039979
11.40720 13.09069 0.91870 -0.449529 0.650719 0.086464
12.13534 11.61815 0.65038 0.356362 -0.269256 -0.202390
10.26402 11.72541 0.49848 0.219677 -0.031390 -0.316772
3.61603 8.78840 1.02095 -0.358171 0.304325 0.226547
4.38270 8.32733 13.18918 -0.348834 -0.348072 -0.283019
5.29237 8.33092 0.95569 0.398693 0.260380 0.408231
13.62963 0.24986 1.60056 0.021937 0.079318 0.025756
14.92226 15.39765 0.75347 0.070610 -0.010252 -0.538460
13.51012 14.48173 1.43936 -0.018863 -0.338223 -0.034765
5.89630 0.70342 1.63283 0.457847 -0.030211 0.294478
4.58161 1.75593 0.88716 0.141718 -0.236871 -0.033229
5.60442 2.63142 1.95649 0.059421 -0.467812 0.566516
0.67829 4.66794 6.48765 0.148900 0.306159 -0.031220
14.89996 4.02402 6.50148 0.311370 0.634161 0.189711
0.07999 3.20999 5.89210 0.713970 -1.203933 -0.687758
14.05689 3.74605 2.94828 0.704194 -0.336182 0.522038
15.27531 2.83351 1.92318 -0.119591 -0.148996 0.094795
14.42079 2.06863 3.21340 0.741328 -1.625903 0.607055
1.72489 5.96162 8.15430 -0.194305 0.266549 0.201751
0.46595 6.22824 9.56819 0.070089 0.422349 -0.095854
2.16453 5.84978 9.89927 0.247251 0.133742 0.043722
1.28884 0.00220 4.60437 0.230876 1.925860 0.744081
1.04839 1.03598 5.27596 0.416464 -0.686205 -1.678501
0.32357 15.74638 5.77279 -1.346774 0.203752 -2.624747
4.94254 6.25713 8.05974 -0.619806 1.190798 0.943999
4.15420 8.08903 8.62165 0.346855 -0.479830 0.057548
3.21292 6.64611 7.77234 0.477577 0.300122 0.328832
2.45739 9.21538 10.83270 0.374080 -0.386143 -0.390803
2.79530 8.08382 9.61024 -0.072567 -0.619068 -0.768357
1.22803 8.14672 10.81009 -1.324307 -0.378321 -0.438199
5.15205 0.10059 9.01158 0.434307 -0.867874 0.028681
3.31660 0.34402 8.94937 -0.479082 -0.042829 -0.113736
4.53053 1.58569 8.71291 0.043345 0.989482 -0.498991
4.58520 0.61473 3.25218 0.214300 0.419303 0.428468
3.91883 2.25326 2.71170 0.194724 -0.263595 -0.400930
3.01104 1.36216 3.81215 0.121225 -0.371121 -0.151009
13.20710 2.25708 7.96923 -0.337497 0.257232 0.235482
14.34514 1.62328 6.91571 0.404857 -0.155359 -0.088447
13.78125 0.68090 8.33192 0.181725 -0.038327 0.005676
2.56883 2.18418 12.73545 -0.265035 -0.460371 0.176202
2.52738 3.09787 11.20059 -0.007298 -0.411495 -1.121437
3.35599 3.74210 12.52302 -0.027853 0.510321 0.381293
11.35979 9.72137 5.76511 -0.116605 0.813500 -0.048448
12.11241 8.18120 5.48607 0.259685 -0.116440 -0.216342
10.41601 8.34051 6.16693 0.184977 0.179044 -0.044074
15.47521 14.13423 9.33126 1.053571 0.873760 0.273309
14.21726 14.02586 9.52653 -0.570183 1.510487 0.166773
15.80977 12.66298 8.55397 0.302648 -0.493989 -0.055410
15.42640 13.35167 11.82086 -0.040769 -0.710318 -0.488106
15.82643 14.83921 12.48937 0.137395 -0.147060 0.136500
1.12646 13.54948 12.45677 0.221337 0.482558 -0.372311
11.76754 11.77898 11.58889 -0.507216 -0.121921 -0.438040
12.66784 13.10084 11.51208 0.432277 0.077248 -0.234337
13.30633 11.59580 12.20030 0.476849 0.054090 -0.190500
6.44873 11.06826 10.32846 -0.629649 -0.175557 -1.134770
6.56294 11.80811 11.80668 0.154811 0.805126 0.720742
7.95153 10.78638 11.08238 -0.033170 0.160252 0.211530
7.01505 14.10886 0.85292 -0.817655 -0.282753 0.275979
6.31706 12.44358 1.37253 0.088430 0.354976 0.018414
7.68846 12.86332 0.21559 0.746468 -0.865836 -0.461903
15.51826 0.68131 7.05115 0.638162 -0.442700 -0.097971
0.27623 14.89520 6.36111 0.474975 -0.626771 0.110490
1.50355 0.52327 6.27744 -1.509132 -0.047970 1.863847
7.80455 2.13659 12.43110 -0.961964 -0.473359 0.676766
5.29826 1.58721 12.31091 -0.434347 1.010440 -0.785102
6.73537 0.32879 12.37580 -0.012402 -0.153124 -0.043455
6.95527 8.25337 4.18662 -0.228497 0.365356 -0.117425
7.24826 6.62215 4.38361 1.541971 -0.569645 0.041795
5.84881 6.53532 4.11415 -0.198041 1.969195 0.287541
-----------------------------------------------------------------------------------
total drift: 0.057252 -0.182980 0.014614
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1721.4370762818 eV
energy without entropy= -1721.0552324345 energy(sigma->0) = -1721.30979500
d Force = 0.1357314E+02[ 0.812E+01, 0.190E+02] d Energy = 0.1376369E+02-0.191E+00
d Force =-0.1211280E+03[-0.155E+03,-0.876E+02] d Ewald =-0.1213191E+03 0.191E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.15E-01
Prediction of Wavefunctions ALPHA= 1.404 BETA=-0.584
Iteration 7( 1) number of electron 1185.0000037 magnetization
Iteration 7( 2) number of electron 1185.0000037 magnetization
Iteration 7( 3) number of electron 1185.0000021 magnetization
Iteration 7( 4) number of electron 1185.0000095 magnetization
Iteration 7( 5) number of electron 1185.0000081 magnetization
Iteration 7( 6) number of electron 1185.0000022 magnetization
Iteration 7( 7) number of electron 1185.0000059 magnetization
Iteration 7( 8) number of electron 1185.0000054 magnetization
Iteration 7( 9) number of electron 1185.0000009 magnetization
Iteration 7( 10) number of electron 1185.0000042 magnetization
Iteration 7( 11) number of electron 1185.0000041 magnetization
Iteration 7( 12) number of electron 1185.0000024 magnetization
Iteration 7( 13) number of electron 1185.0000039 magnetization
Iteration 7( 14) number of electron 1185.0000030 magnetization
Iteration 7( 15) number of electron 1185.0000035 magnetization
Iteration 7( 16) number of electron 1185.0000037 magnetization
Iteration 7( 17) number of electron 1185.0000040 magnetization
Iteration 7( 18) number of electron 1185.0000039 magnetization
Iteration 7( 19) number of electron 1185.0000040 magnetization
Iteration 7( 20) number of electron 1185.0000040 magnetization
Iteration 7( 21) number of electron 1185.0000040 magnetization
Iteration 7( 22) number of electron 1185.0000040 magnetization
Iteration 7( 23) number of electron 1185.0000040 magnetization
Iteration 7( 24) number of electron 1185.0000040 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 52.4414412 56.7920301 90.7131617 7.1269180 -17.2581296 -0.7028231
in kB 24.0394466 26.0337806 41.5834149 3.2670186 -7.9112220 -0.3221780
external PRESSURE = 30.5522140 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 16.77 kB
total pressure = 47.32 kB
Total+kin. 39.650 44.204 58.099 2.009 -7.639 -1.026
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.30506 0.30502 2.68637 1.252292 -4.168268 -0.248330
3.57596 3.77979 8.72584 -5.041739 -0.664779 -0.025712
11.04043 3.71310 8.95352 0.179684 -0.473404 -0.245652
4.93424 4.00452 8.80125 -0.281245 -1.522877 -2.443878
11.43896 7.09727 7.28414 -0.990876 2.789082 3.607154
3.77214 5.90479 13.01394 -2.185952 3.767344 -5.172507
1.11478 10.17961 12.07794 -0.536926 -1.391079 1.306125
3.14651 0.59986 6.19623 3.087877 -1.523802 -0.071873
10.43765 14.94975 5.31319 -0.375941 0.125457 -0.219797
3.06647 11.53088 1.06615 -1.272454 -1.010574 1.011418
10.79503 3.88352 7.67698 2.420712 -0.347084 5.381435
9.30725 9.97872 1.80920 8.074639 -3.808946 2.179091
9.76283 5.83344 1.69758 0.727003 -2.653059 -0.807339
7.34978 6.94426 11.97103 -1.982505 0.959384 -2.581215
5.36696 14.27897 2.60539 -1.270918 1.051952 -2.317144
5.09418 14.46708 1.32831 -0.765122 1.277759 1.915178
12.30949 5.32986 9.50897 -1.118399 -0.447210 -0.634952
12.75378 2.75459 5.46459 1.401944 0.451847 -0.024321
1.32273 11.26738 11.25264 1.579837 0.028862 -0.785605
9.47188 13.76357 12.52743 2.803863 -0.287730 1.274626
9.24780 0.28735 10.73027 -0.578519 -0.189365 -0.835433
5.76542 10.74054 5.79474 -0.172489 0.631854 -1.236714
6.75963 5.66691 11.70165 1.479864 0.532289 1.256708
7.89990 7.08924 13.18270 0.288262 -1.405771 2.593288
11.45742 10.95110 8.19995 -0.063055 0.700846 0.330079
13.09726 0.09932 12.18061 -0.186007 1.076810 -2.761905
1.14246 0.05975 13.56857 0.225243 2.529607 -1.654877
4.73982 12.75535 9.70614 -0.066746 0.810001 -0.779513
9.68122 6.74185 4.08725 -1.904240 -0.368919 1.439181
3.64899 3.06451 5.17084 -1.705447 0.149419 -0.377276
11.18081 12.06184 0.97938 1.248294 3.173980 1.752588
4.54353 8.94307 0.44261 -0.191865 -3.041937 -0.155273
14.18204 15.32068 1.55675 0.906135 -0.810846 -0.744654
5.56321 1.69410 1.32048 0.987151 -0.013177 -2.364851
15.87308 4.25191 5.96812 0.238123 -0.190820 0.334827
15.03009 3.11058 2.98909 -2.100121 -1.255308 -1.928768
1.34301 5.64248 9.17078 0.889505 2.409963 0.680798
4.15936 7.15813 8.02980 1.326659 0.373417 -1.046716
2.24965 8.16193 10.52197 -0.980835 -0.626108 -1.828313
4.29054 0.69821 9.25201 1.291750 0.919998 0.898422
3.70654 1.23468 2.97728 0.715669 0.547972 -0.941395
14.10648 1.65214 7.95124 -1.642506 0.163142 1.167938
2.47390 3.15854 12.27881 -1.406948 -1.196973 0.374367
11.47616 8.72201 6.20186 0.323098 0.963817 -1.898453
15.06064 13.41295 8.60112 -0.039757 -1.492430 -0.497731
0.05391 13.76111 12.56328 -0.676548 -0.569992 -0.278604
12.79359 12.01612 11.33265 -0.353708 -1.209614 1.073699
6.88204 10.92170 11.28289 -0.293214 -0.845524 -0.713152
6.66009 12.98040 0.48340 1.901012 1.876272 2.358877
0.36354 0.08379 6.72991 1.972122 -2.212497 -1.967963
6.83224 1.17609 11.66064 0.712385 -0.111125 10.710799
6.50559 7.36435 4.66384 1.366138 -1.972943 -0.407229
1.93334 2.96526 8.25339 4.601272 5.118200 3.230373
15.25903 15.29532 3.05152 -2.207407 1.268065 0.471431
10.09366 14.70164 7.02585 1.353692 0.396086 -0.017875
15.28803 2.30117 9.30515 -1.787618 -2.763875 -2.389688
1.61657 14.85335 8.06894 -1.366712 2.561644 -1.309981
0.85506 4.12369 12.52759 1.860294 -2.481140 2.171450
15.52054 5.17809 1.25044 1.662103 0.477352 -0.650092
2.11371 10.11676 1.79901 -0.160243 0.246852 0.225077
15.44239 5.23385 4.33601 -0.323528 1.313740 -0.426196
4.44022 8.03953 3.53647 -1.023689 1.503450 0.933155
14.80461 6.04814 6.96552 -2.513818 -1.319318 0.278395
2.94564 7.20406 11.85634 2.093253 -0.066478 4.193997
15.55829 9.80107 12.89889 0.032360 -1.174908 0.449776
1.15191 12.46614 4.67014 -0.206158 -1.188278 -1.428585
15.95910 9.78395 4.05196 0.227864 0.717213 0.471336
1.93086 9.72500 6.34688 -2.743334 4.342261 2.454822
1.19125 0.46166 10.69280 1.148925 0.603627 -1.352349
3.16176 15.91696 1.86913 0.759701 -1.704417 -2.754063
6.73912 2.62575 0.15979 0.104263 3.141929 1.437548
7.70205 3.16553 2.77426 2.528616 0.506414 0.129863
7.55165 0.98193 5.11046 0.921028 -2.918933 1.100573
3.57125 14.19240 9.95906 -0.192213 -0.363161 1.533874
4.33868 1.09615 11.17795 0.034247 -2.227991 -1.430371
4.29088 4.98268 0.70478 3.027157 -0.672806 -1.592740
5.67453 2.74853 6.22104 -0.149330 0.012716 -1.510471
11.05580 9.12617 1.87556 -0.536059 2.665429 -1.424320
12.15053 10.25869 9.93950 -4.035797 -0.273389 -2.629868
4.60583 5.41615 10.38616 -1.372862 -6.685483 2.153981
3.78917 11.80499 12.07868 0.422187 3.274295 1.949720
7.92113 10.76830 1.69753 -2.163466 1.795480 -0.008255
5.85292 10.72547 3.86171 -0.682876 0.862847 -0.131535
5.56660 13.99211 4.19769 -2.300175 0.637778 -11.850453
4.72767 7.43449 6.42207 -1.362641 -0.579119 -3.596118
6.32419 9.48345 12.49442 -0.260054 2.832175 1.984217
6.20899 8.93711 10.23419 0.678014 -0.447404 0.024149
4.83559 14.52107 13.19461 -0.100891 -2.967806 -3.544998
9.57746 1.10789 1.74979 -1.850966 -2.124987 4.216170
12.24699 1.67528 12.97701 -1.102639 -0.269379 -2.094312
9.13315 0.15631 12.53301 3.064080 -0.677084 2.807352
10.78734 15.17135 3.57453 -3.964014 1.457350 -0.529243
10.07779 3.73604 6.12936 -1.431800 -2.329703 -1.071896
12.33531 14.54469 9.02598 -3.591499 -0.505380 -4.236482
13.76475 11.87769 9.65585 1.641440 1.159464 2.179264
11.74241 3.92863 10.73666 -1.300374 1.939449 -11.993158
11.49762 6.53393 12.44137 -0.282847 0.019395 -2.069475
14.08726 9.52475 1.91169 -0.772710 -0.678495 -2.038019
8.62854 5.04179 4.67619 3.826297 -2.317870 1.026516
13.36224 6.69572 2.58008 1.095833 -0.695493 -2.380093
12.49916 5.08764 7.52877 -0.202334 1.422245 0.061737
0.97288 8.32264 8.65633 2.161793 -0.230411 -1.520254
10.25937 6.22042 9.37915 3.141235 -0.789677 -1.453266
14.65621 6.94379 12.65729 -1.161365 -0.752190 1.112621
10.07676 8.55975 10.53147 0.468465 -0.219751 1.725925
15.54144 13.07914 0.59909 1.702281 0.408527 1.877692
11.01824 11.49110 2.85093 -3.023904 0.989186 -4.681166
14.66123 13.99947 6.83153 2.322822 -1.997750 1.282411
0.48319 5.25097 11.64313 -0.279560 3.073832 -2.329460
1.42597 9.07438 0.91830 -1.263061 -0.826011 -0.907825
15.97162 3.79561 0.19765 -0.011809 1.695416 1.857774
14.06090 6.56919 4.17374 1.410972 -0.704252 -4.020353
4.50100 1.96605 4.94378 0.129421 0.415139 2.470268
5.68632 3.15807 9.28912 2.731010 -1.660954 2.422304
6.87510 1.37128 10.59714 0.361550 2.352367 -12.893853
9.18024 5.46117 10.15538 -2.264990 -1.655656 0.130809
11.00312 1.18291 11.88609 2.315821 2.577715 0.934836
4.92123 10.17982 0.05795 1.729828 0.746576 -0.645941
2.28858 10.05457 3.31732 3.173504 -0.859908 0.204257
0.62944 8.52940 3.37650 -0.243635 -1.057884 -0.463855
5.78092 3.54110 4.71447 -0.952028 3.904635 1.892152
0.29403 9.77028 5.70799 0.925653 -0.444961 -0.599758
4.87415 6.83161 2.69593 -0.684107 0.416293 -1.534651
4.09186 15.92042 6.03639 -2.595771 0.268777 0.902623
5.28132 4.83182 7.90134 2.080359 1.107995 -1.431498
3.10431 10.32339 5.47328 -0.453097 -0.079456 1.408375
3.74866 7.86228 5.09548 2.368840 0.133626 -0.998925
0.99165 4.40130 9.14775 -0.599686 -5.443789 -1.045254
4.58020 6.86904 10.29104 -0.229208 4.345851 0.785163
2.41207 8.86886 12.74810 -0.743829 -1.277977 -1.633617
5.81416 13.81869 5.52628 2.687823 -1.718772 13.850153
4.82575 14.92661 11.55702 3.001776 1.527198 -0.472293
0.58049 11.31712 3.48316 -2.352140 0.814153 3.672040
15.04916 0.83230 3.74046 -1.048514 -1.001381 -0.388349
7.48568 15.54149 1.43322 -0.702907 -0.952587 -2.173921
2.01096 13.77942 9.19193 1.502951 -0.658609 1.364498
6.35844 7.40090 6.04470 -1.488941 0.304206 0.960020
1.27734 0.37281 8.62131 4.203804 -1.947171 1.235869
3.87847 10.44687 11.55001 -0.289180 -1.488068 -1.183019
3.53068 13.33177 12.32446 -1.930441 1.167020 -1.205098
15.98811 3.27953 3.77464 0.684045 0.121850 0.993577
15.77178 0.28199 10.08863 -2.956136 0.985192 1.513292
7.81993 3.79205 0.40714 1.752495 0.116488 -0.231014
13.64542 1.92969 0.02391 -1.454613 1.006314 0.850009
8.66825 6.00208 7.81561 1.065660 -0.424179 0.259980
10.11828 6.44841 11.69484 1.248834 -1.745192 3.489333
3.53151 4.72154 1.93587 -2.894502 -1.462802 3.595861
7.25253 2.46144 4.74803 1.006724 -1.525766 -1.494071
2.91725 5.41063 5.87416 0.441266 0.292896 0.965279
12.19006 11.30404 3.72381 2.397965 -0.464811 3.419706
8.41345 3.96017 6.26615 0.049188 2.141376 -1.230655
10.19818 7.37133 8.17495 2.613191 -0.600026 -3.037483
11.18584 15.48929 8.18225 0.258886 -2.270621 0.449898
9.00668 3.52511 3.85819 -1.671359 2.732538 -3.020754
12.71521 6.56891 13.35759 1.021153 1.826360 1.607131
4.84249 9.72526 2.90846 2.156398 -0.726211 2.811056
8.51508 11.23507 13.01388 -0.508966 -0.464137 2.680214
5.62924 4.22417 0.21626 -1.183078 -1.598936 -1.063505
7.20371 11.49208 3.06652 -1.159715 -1.983085 -0.220333
8.88038 6.52408 1.52490 -0.849059 1.412961 0.844052
13.66121 9.86384 9.91033 -0.790530 -0.521781 -1.290243
7.66826 8.91343 9.77999 -0.341477 -1.149875 -1.780119
12.27084 8.13895 2.15491 -1.996004 -1.260956 2.726241
11.55677 7.60190 10.25881 -2.600609 1.811416 0.768502
8.24021 0.52988 8.62758 0.165331 0.876385 1.364961
9.81335 9.77504 9.61223 1.709688 1.541961 -0.210859
3.63212 12.43820 0.61582 0.029344 -0.195325 1.955822
8.00005 1.77862 1.58830 0.380705 1.518734 3.060144
12.45442 10.04429 1.19959 1.018427 -0.958156 0.828959
6.48224 4.16939 2.78914 1.326724 -0.001151 -0.774805
7.83794 15.34596 13.27864 -0.018738 1.332026 1.441099
4.67895 9.04562 10.36269 1.054830 0.416408 -1.950144
12.21026 12.96101 9.16926 0.674124 1.136986 -0.643169
3.33371 0.43843 12.14341 -2.356888 0.795949 1.548834
1.19303 15.01441 0.69022 1.461675 -0.607870 2.904541
5.77791 12.95985 13.11602 -1.666334 1.348649 -1.978042
9.52521 15.39792 2.39005 2.378374 0.739996 2.281169
10.51441 1.95582 2.60904 1.046915 0.670502 1.418452
0.76792 1.15806 2.10667 -0.459438 3.381038 -0.680318
10.16897 0.93225 0.35120 -0.576816 -1.743165 -5.869944
13.27161 14.49581 6.55291 -2.371137 0.849298 0.143219
10.62562 4.99672 5.40593 -0.737996 1.753836 -1.457875
13.89875 2.68499 5.30568 -1.956101 -1.122293 -0.303502
10.58695 2.33248 5.55540 -0.898520 -1.586594 0.523506
12.24136 15.26869 3.19729 2.266114 -0.430609 -0.145875
14.04625 2.27776 10.26747 0.314093 2.185015 2.008346
1.89286 15.71003 3.67164 0.221354 -1.044841 -2.183564
12.16247 3.84854 12.08597 1.517454 -1.910553 9.692465
11.97222 8.75318 7.49665 0.718029 -5.224985 -0.153405
13.92248 5.72022 11.73618 1.715795 2.251377 -3.068805
0.36084 5.17745 2.73000 -1.528718 2.237150 0.276586
14.34742 7.90141 1.51399 -0.539077 0.376116 1.998642
14.54617 8.61353 12.17973 1.827260 -1.301895 1.914297
13.96385 5.23313 1.58974 0.206597 0.814539 0.970557
15.44743 6.98111 5.92909 2.431667 1.136845 -0.600294
11.91048 6.05358 2.34338 -0.349686 -0.682802 1.316463
14.31982 9.82451 3.50713 1.004491 0.323252 -0.397474
14.09953 6.51835 10.15352 -1.072859 -2.191337 1.629644
8.98196 13.72029 7.48435 -0.296362 -0.333678 0.495342
2.29646 8.64008 7.65175 -2.732863 0.114973 -1.402914
13.58295 5.19342 5.53297 -1.405264 0.283932 3.091769
15.83186 6.56300 0.22409 -1.354681 -0.956473 -1.498876
9.18102 8.57901 11.82446 0.419303 0.428577 0.658927
0.12574 9.40622 9.26452 -1.669713 0.794479 0.260421
8.54087 14.19791 11.73001 -1.685818 -0.233456 -1.122346
15.25522 10.29887 0.79140 -1.756922 -1.683375 -0.136116
0.48944 13.01655 1.95722 -0.996118 0.550738 -2.157381
7.92258 0.46688 7.43291 -0.392868 -0.587164 -3.060001
9.80428 11.79300 6.34400 0.042542 0.392210 -0.279876
0.54046 2.45765 7.90157 -3.415881 -1.106320 0.096153
7.11367 10.66023 0.27602 1.016412 -1.350916 -2.450430
1.28359 11.09376 7.58861 1.395187 -1.331126 -1.909873
15.90233 13.65252 5.79157 -0.968154 -0.862716 -0.033947
14.13688 12.45599 0.58286 -1.360723 0.111133 -0.337755
15.04255 11.33732 10.58166 1.219844 2.177192 0.180980
13.53811 15.09867 9.79393 2.028877 0.020787 0.673928
1.75672 12.11572 11.76284 0.402988 1.075242 0.527413
1.68889 11.29046 10.20062 0.011689 -0.688110 0.057640
0.23953 11.71991 11.11232 -1.015789 -0.428280 -0.776135
10.25252 14.62121 12.86354 -0.112220 0.316629 -0.049267
9.25059 13.37171 13.54267 -0.158972 0.064808 -0.386177
10.22939 13.11490 12.05004 -0.107412 -0.414210 -0.202621
8.37576 15.70721 10.39681 0.520794 0.383256 -0.349610
9.20633 1.33850 10.44807 0.040186 0.131377 -0.316753
10.18749 15.88150 10.33039 -0.435839 0.004005 0.337867
5.67122 9.71702 6.14875 0.175561 -0.379636 0.071106
6.65716 11.22871 6.21454 -0.073080 0.129435 -0.064913
4.73992 11.20213 5.97739 0.987703 -0.261169 -0.118754
5.80026 5.84891 12.22439 -0.696169 -0.290375 -0.094425
6.82895 5.14217 10.79385 -0.135240 -0.361358 -2.044651
7.23139 4.94601 12.42006 0.212574 -0.168025 0.125213
8.06418 7.97643 0.14387 0.056359 0.348627 -0.391979
7.26329 6.30644 0.06217 0.453409 0.450528 0.806591
8.83909 6.47820 13.00111 -0.359622 0.403895 0.171800
12.13258 11.29382 7.41325 0.341993 0.108489 0.045305
10.92308 10.07801 7.90681 -0.000158 -0.814814 -0.135913
10.54592 11.56278 8.21618 0.291882 0.902209 0.541587
13.83451 0.66947 11.57672 -0.284502 -0.514782 0.185163
13.42564 15.65793 13.01641 1.409907 -1.850834 2.842241
12.42278 15.53014 11.59876 -0.419712 -0.422761 -0.209317
1.54017 15.77912 12.57289 -0.089438 0.120243 -0.549877
0.18000 0.56900 13.42706 -0.728742 0.076608 0.087600
1.84456 0.92940 0.13567 -0.093127 -0.546832 0.289894
5.52677 12.98742 8.99051 0.229516 0.480688 -0.739364
5.35053 12.77935 10.59273 0.320501 -0.333439 0.776360
4.34249 11.81238 9.37448 -0.463542 -0.667411 0.053059
9.04347 7.37156 3.49246 -0.122813 0.445471 -0.366132
9.71551 7.12322 5.11286 0.309667 0.093026 -0.066202
10.62693 6.34654 3.66991 -0.194866 0.035122 0.016203
3.71901 3.56442 6.15486 0.473937 0.431960 0.675848
3.60113 3.92112 4.47152 0.222691 -0.167915 -0.453471
2.61661 2.69134 5.28629 -0.394035 -0.035776 -0.224986
11.39594 13.15269 0.92802 -0.528472 -0.082569 0.126072
12.13632 11.64123 0.63668 -0.335502 0.162300 0.148951
10.30663 11.77568 0.48689 -1.380710 -0.505367 -0.997449
3.59707 8.78558 0.98450 -0.080256 0.402282 0.125682
4.38338 8.30610 13.17472 -0.049798 -0.129051 0.237920
5.28980 8.36463 1.00788 0.322727 0.083224 0.194481
13.66393 0.24246 1.61251 -0.607432 0.740115 -0.013030
14.94033 15.41467 0.73864 -0.556673 -0.143518 0.100063
13.51578 14.45021 1.43419 0.327428 0.315079 -0.000001
5.90957 0.69805 1.65041 0.137739 0.620524 -0.162598
4.60689 1.76635 0.87272 -1.223014 -0.208086 -0.584188
5.63088 2.60088 1.93116 -0.109338 -0.022400 0.852415
0.71795 4.66510 6.45573 1.063957 0.860296 0.558556
14.93930 4.06395 6.56710 0.619873 0.555484 -0.135820
0.12953 3.18678 5.93330 0.133228 0.087212 -0.707548
14.04221 3.63076 3.03050 0.037183 0.091132 0.451266
15.23287 2.79865 1.95428 -0.025881 -0.358322 -0.272709
14.51541 1.93280 3.27409 0.735198 -2.339820 0.731271
1.69220 5.93845 8.17588 0.205206 0.640837 -0.614282
0.47372 6.19388 9.56970 -0.356528 0.713813 0.068697
2.15720 5.86071 9.89729 0.203815 -0.001539 -0.043085
1.27313 0.19730 4.47996 -0.499777 2.383667 3.072561
1.11662 0.93006 5.11616 0.046493 0.086765 -1.606687
0.37201 15.74871 5.63358 -1.697697 0.449501 -0.482781
4.98043 6.33281 7.99960 -0.603579 0.924920 1.433668
4.14380 8.12184 8.57475 0.423721 -0.882684 0.045800
3.25025 6.63258 7.72680 -0.143347 0.012697 0.325704
2.48267 9.16681 10.77002 0.525525 1.022911 0.019758
2.80193 8.05358 9.55691 -0.683576 -0.659456 0.239782
1.19629 8.13144 10.81445 -0.469372 -0.318483 -0.657104
5.16537 0.06333 9.01438 -0.270401 -0.221898 0.119929
3.29646 0.37319 8.92533 0.125788 0.102230 0.139846
4.53668 1.61548 8.69614 -0.038973 0.019556 -0.001399
4.60748 0.59018 3.19730 -0.321839 0.915286 0.378434
3.92352 2.26708 2.71143 0.213025 -0.114188 -0.472433
3.06875 1.33977 3.79197 -0.926170 -0.251668 1.132911
13.16179 2.25372 7.98617 0.440824 -0.234572 0.112285
14.32182 1.61091 6.92159 0.532754 -0.148517 -1.058846
13.78484 0.66385 8.35031 0.343527 0.526588 -0.316122
2.57673 2.12372 12.76551 -0.381749 1.587202 -0.741502
2.49852 3.08233 11.17295 0.066268 -0.288549 -0.009316
3.32911 3.77370 12.52978 0.097679 0.469892 0.292205
11.36967 9.75850 5.79331 -0.081184 0.430218 0.046935
12.13212 8.20621 5.48066 0.027691 -0.037101 -0.166154
10.44256 8.39179 6.16769 -0.915511 -0.195311 -0.291792
15.49853 14.13367 9.33639 0.318591 -0.073019 -0.342942
14.23833 14.20290 9.58118 -1.101845 1.795170 0.412020
15.85157 12.66958 8.50494 0.481988 -0.580271 -0.093515
15.40545 13.30303 11.80725 0.396063 -0.355876 0.031908
15.81275 14.82056 12.47104 -0.024869 -0.057743 0.133983
1.13146 13.58785 12.42740 -0.323530 0.354143 -0.255946
11.76682 11.87940 11.58954 -2.049687 -0.608363 -0.091465
12.68552 13.07678 11.48621 0.629866 1.048542 0.020734
13.27462 11.55678 12.20595 0.370525 0.199376 -0.218492
6.45900 11.05870 10.28840 -0.575684 -0.164302 -0.615769
6.55211 11.80420 11.82168 0.316323 0.352360 0.264288
7.93948 10.78040 11.06539 0.062491 0.184627 0.353369
7.00279 14.07672 0.92597 -0.744384 -0.290730 -0.138231
6.34515 12.43676 1.36960 -0.133614 0.091835 0.070420
7.69231 12.84624 0.16515 0.317711 -0.722983 -0.268318
15.50768 0.67440 7.02559 0.153382 -0.338895 -0.126318
0.34269 14.87960 6.27770 0.002426 -0.286654 0.085231
1.34511 0.54871 6.24419 -0.995459 0.104392 2.489238
7.79060 2.13283 12.46578 -0.986049 -0.520877 0.420149
5.19576 1.69737 12.24869 0.128414 1.099646 -0.428162
6.68637 0.43773 12.36841 -0.473608 -2.172807 1.519137
6.94558 8.24327 4.18876 -0.178550 0.472074 -0.104680
7.31929 6.61596 4.39773 0.536418 0.355797 0.422553
5.91472 6.57987 4.10924 -0.835366 1.105492 0.125323
-----------------------------------------------------------------------------------
total drift: -0.064769 -0.107473 0.069815
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1732.9422960270 eV
energy without entropy= -1732.5417132583 energy(sigma->0) = -1732.80876844
d Force = 0.1142312E+02[ 0.656E+01, 0.163E+02] d Energy = 0.1150522E+02-0.821E-01
d Force =-0.4241924E+02[-0.702E+02,-0.146E+02] d Ewald =-0.4260864E+02 0.189E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.15E-01
Prediction of Wavefunctions ALPHA= 1.466 BETA=-0.685
Iteration 8( 1) number of electron 1185.0000023 magnetization
Iteration 8( 2) number of electron 1185.0000060 magnetization
Iteration 8( 3) number of electron 1185.0000025 magnetization
Iteration 8( 4) number of electron 1185.0000042 magnetization
Iteration 8( 5) number of electron 1185.0000051 magnetization
Iteration 8( 6) number of electron 1184.9999977 magnetization
Iteration 8( 7) number of electron 1185.0000079 magnetization
Iteration 8( 8) number of electron 1185.0000053 magnetization
Iteration 8( 9) number of electron 1185.0000005 magnetization
Iteration 8( 10) number of electron 1185.0000052 magnetization
Iteration 8( 11) number of electron 1185.0000020 magnetization
Iteration 8( 12) number of electron 1185.0000017 magnetization
Iteration 8( 13) number of electron 1185.0000024 magnetization
Iteration 8( 14) number of electron 1185.0000028 magnetization
Iteration 8( 15) number of electron 1185.0000030 magnetization
Iteration 8( 16) number of electron 1185.0000031 magnetization
Iteration 8( 17) number of electron 1185.0000032 magnetization
Iteration 8( 18) number of electron 1185.0000032 magnetization
Iteration 8( 19) number of electron 1185.0000032 magnetization
Iteration 8( 20) number of electron 1185.0000031 magnetization
Iteration 8( 21) number of electron 1185.0000031 magnetization
Iteration 8( 22) number of electron 1185.0000031 magnetization
Iteration 8( 23) number of electron 1185.0000032 magnetization
Iteration 8( 24) number of electron 1185.0000032 magnetization
Iteration 8( 25) number of electron 1185.0000032 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 59.7011604 66.6053266 85.0971085 3.6874929 -3.9493947 -4.3074889
in kB 27.3673420 30.5322500 39.0089850 1.6903671 -1.8104244 -1.9745767
external PRESSURE = 32.3028590 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 13.45 kB
total pressure = 45.75 kB
Total+kin. 39.460 45.698 52.089 0.565 -0.931 -2.666
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31461 0.25102 2.68129 -1.357673 -0.882808 -1.898803
3.54527 3.79115 8.73569 -2.726839 -0.354433 0.057617
11.03137 3.69032 8.93514 0.379622 -0.404990 0.434833
4.97088 3.97066 8.76529 -3.468901 -1.194891 -2.373517
11.39464 7.18426 7.30602 -0.380560 2.227267 3.748764
3.77723 5.89994 12.99121 -1.815835 3.277855 -4.456793
1.12098 10.18446 12.08724 -0.513804 -1.015420 1.021245
3.14744 0.59798 6.19865 3.044317 -1.585080 -0.146728
10.43179 14.95320 5.31299 -0.372438 0.121286 -0.210796
3.03814 11.48927 1.09546 1.438401 3.538084 -1.191365
10.81603 3.88758 7.66700 2.161022 -0.372119 4.696561
9.32854 9.96458 1.82704 6.788926 -2.946313 2.085451
9.76096 5.80644 1.68504 -0.757979 -1.295121 -1.049080
7.33478 6.94297 11.96016 -1.400372 1.563623 -1.583573
5.36684 14.28798 2.62644 -1.503641 1.183362 -3.523091
5.07817 14.48424 1.32758 -0.822075 1.368454 2.469780
12.35582 5.29338 9.50811 -1.102461 0.052821 -0.610519
12.74097 2.75937 5.47266 2.351311 0.449553 -0.112659
1.34315 11.25541 11.25252 1.911753 0.059361 -0.776202
9.48724 13.76468 12.51505 2.851159 -0.851108 0.867528
9.23864 0.28453 10.73193 -0.491047 0.042081 -0.933572
5.78321 10.74756 5.79336 -0.341340 0.692054 -1.001190
6.78960 5.67638 11.68979 0.221407 -0.406088 0.989404
7.87313 7.08448 13.19961 0.319329 -1.068411 1.936183
11.45512 10.95045 8.17795 0.397588 -0.093539 0.264245
13.10717 0.08132 12.16596 0.170923 -0.556695 0.385233
1.13911 0.05474 13.56464 0.456320 2.938851 -1.739883
4.74212 12.75388 9.69861 0.145050 0.899139 -0.811039
9.66183 6.75931 4.08690 -1.467603 -0.416905 1.066145
3.64010 3.07082 5.16936 -1.801537 0.791533 -0.512193
11.17095 12.10283 0.98426 0.504958 2.526315 1.040826
4.55249 8.93453 0.43921 -0.446004 -3.306669 0.280166
14.18231 15.31924 1.55825 0.728495 -0.262759 -0.848697
5.55123 1.69095 1.28990 1.138936 0.141421 -2.007594
15.90644 4.26436 5.99230 1.145823 -0.613924 -0.002039
15.02474 3.09391 3.00258 -1.481541 -0.568171 -2.269652
1.34176 5.64178 9.17040 0.554393 1.739210 0.765016
4.16266 7.16710 7.99874 0.796446 0.788532 -0.447423
2.23708 8.15649 10.50077 -1.335030 -0.533665 -1.645203
4.29894 0.70296 9.25314 1.187953 0.854837 0.441201
3.71178 1.24911 2.96419 0.147491 0.066793 -0.228672
14.09331 1.64983 7.93785 -1.349431 0.309283 0.598737
2.46325 3.16401 12.28444 -1.077903 -1.001691 -0.286326
11.47937 8.73123 6.19775 0.208235 1.361742 -2.731974
15.07354 13.38081 8.58511 0.706250 -1.301571 -0.156293
0.03648 13.74667 12.55921 -0.406092 -0.672236 -0.467861
12.76434 12.00607 11.35205 -0.981519 -0.615290 0.640840
6.87156 10.91432 11.26736 -0.706000 -0.049831 -0.876354
6.67162 12.98179 0.48857 2.385356 1.880793 1.796795
0.34520 0.08506 6.67806 -0.022040 -3.980526 -2.401696
6.83781 1.16913 11.68526 1.226995 1.583676 2.888256
6.50730 7.35591 4.67299 3.390809 -0.932841 -0.158287
1.92173 2.97742 8.25853 4.974564 5.338979 3.443327
15.25004 15.31247 3.05503 -1.924645 -0.102755 -0.031935
10.08960 14.70144 7.03383 1.671786 0.658500 -0.466450
15.27054 2.29129 9.29318 -1.488281 -2.723065 -2.432040
1.62428 14.84365 8.07541 -1.481921 2.519697 -1.788340
0.85429 4.12424 12.53572 2.321529 -2.304163 1.252858
15.53302 5.18207 1.24537 1.447202 0.607690 -0.807133
2.10253 10.10391 1.79634 0.459216 1.496444 0.732931
15.44927 5.23283 4.33678 -0.581820 1.837461 -0.441213
4.43470 8.03815 3.53951 -1.098983 2.288754 0.880396
14.79787 6.05030 6.96230 -2.718520 -1.262801 0.238242
2.94366 7.22079 11.86128 1.903811 0.164021 3.920337
15.55538 9.79874 12.90761 0.446763 -1.253035 0.094463
1.15125 12.45946 4.66410 -0.255947 -1.091073 -1.338979
15.95546 9.78007 4.05711 0.310964 0.956352 0.398090
1.92122 9.75340 6.36245 -3.212115 4.236223 2.508219
1.19389 0.46053 10.68143 1.011490 0.517110 -1.425539
3.16630 15.91426 1.86202 0.811962 -1.614993 -2.474186
6.74160 2.64595 0.17532 -0.260245 3.105045 1.431376
7.70368 3.17580 2.76992 3.801901 -0.631581 0.260420
7.55609 0.97279 5.11700 1.063630 -3.358654 1.213256
3.56595 14.19092 9.96840 -0.037385 -0.439309 1.438876
4.34342 1.08604 11.17863 0.261308 -2.115398 -1.915534
4.28951 4.97588 0.72477 3.931352 0.422414 -4.330240
5.67257 2.74968 6.21925 -0.047521 0.182362 -1.845819
11.08022 9.12445 1.86938 -0.946389 3.079498 -1.552563
12.13243 10.24338 9.92972 -4.422312 0.352611 -2.771719
4.59907 5.40615 10.39240 -1.586530 -6.266443 2.012076
3.79438 11.80735 12.09311 0.413257 3.952539 2.909115
7.91430 10.77185 1.70046 -0.588113 0.889127 -0.234214
5.84512 10.73307 3.85953 -0.547139 0.831366 0.371133
5.56831 13.98550 4.21763 -2.430225 0.550964 -11.983279
4.71347 7.42619 6.40764 -0.800041 -0.616374 -4.024279
6.32045 9.49463 12.51750 -0.351060 2.776045 1.617862
6.21637 8.92968 10.23507 0.486979 -0.420270 0.568491
4.82280 14.50101 13.14271 0.025925 -2.952904 -2.250689
9.57712 1.10510 1.76799 -2.348492 -2.303223 4.291216
12.25948 1.67315 12.97363 -2.387340 -0.536179 -2.895487
9.14908 0.15003 12.53943 2.568338 -0.677590 2.864320
10.77848 15.17705 3.56461 -3.977740 1.387740 -0.048177
10.07627 3.72396 6.11768 -1.227251 -1.963236 -0.650098
12.32178 14.54706 9.00958 -3.272633 0.024371 -4.437495
13.77526 11.88022 9.66832 1.537170 1.302952 1.858901
11.75576 3.93872 10.74163 -0.965896 1.767968 -11.277045
11.50178 6.53043 12.43518 0.141960 -0.039853 -1.818708
14.09321 9.52070 1.92129 -0.938599 -0.451586 -2.459278
8.64536 5.02258 4.68684 3.830665 -1.559964 0.942713
13.36216 6.68838 2.56470 1.597722 -0.452062 -2.259997
12.50605 5.07364 7.53141 -0.104677 1.552245 -0.218887
0.98031 8.33572 8.64361 2.470539 -0.987496 -1.625462
10.24311 6.23477 9.37876 2.577623 -1.580937 -0.991940
14.65026 6.94094 12.66560 -1.146983 -0.739241 1.072035
10.06970 8.55888 10.53808 1.033168 -0.347440 0.890854
15.53996 13.08185 0.61283 1.848714 0.594565 0.908390
11.01653 11.49130 2.83983 -2.960485 0.888614 -4.709516
14.66260 13.99634 6.82388 2.576042 -2.302265 1.858832
0.48770 5.25463 11.65329 -0.249324 3.084543 -2.426284
1.43312 9.09518 0.93080 -2.294019 -2.331195 -2.159375
15.99304 3.82540 0.19137 -0.622517 1.270430 2.805843
14.07111 6.57259 4.12733 1.624188 -1.017445 -3.273432
4.49659 1.98332 4.97383 0.064210 -0.016452 2.163331
5.68197 3.16529 9.29944 3.867786 -2.892857 3.219127
6.86852 1.39346 10.56174 -0.049623 0.527627 -3.899930
9.16261 5.45588 10.15153 -1.705365 -1.259239 0.001152
11.03016 1.21819 11.86215 2.103687 2.256647 1.301793
4.93935 10.16417 0.05310 1.736227 1.022701 -0.930693
2.32565 10.04246 3.29158 2.820628 -0.741881 1.332130
0.61740 8.53358 3.37598 0.098013 -1.196695 -0.618975
5.77135 3.57775 4.72826 -0.686467 3.804930 2.021158
0.31337 9.76446 5.68562 0.743765 -0.502429 -0.086934
4.86347 6.85782 2.68760 -0.505975 -0.190311 -1.913646
4.08866 15.91580 6.04330 -2.507609 0.274147 0.905614
5.28648 4.81761 7.91704 2.340737 2.176943 -2.294491
3.09344 10.32399 5.50217 0.213114 0.095238 0.850770
3.78278 7.84996 5.08219 1.764060 0.332223 -0.920329
0.99760 4.37785 9.13718 -0.372075 -4.024794 -0.751536
4.58060 6.86672 10.31424 -0.299755 3.959804 0.643352
2.39526 8.86429 12.73776 -0.512508 -1.585552 -1.791758
5.82343 13.81832 5.54513 2.772494 -1.635902 13.890729
4.86253 14.93962 11.54034 2.509610 1.604037 -0.502657
0.53958 11.32362 3.52107 -1.748411 0.648379 3.290030
15.04027 0.79172 3.73766 -1.226134 0.450939 0.331158
7.48257 15.53405 1.40625 -0.489203 -0.727531 -2.215224
2.02188 13.78418 9.19526 1.481766 -0.882408 1.469418
6.35016 7.40409 6.04755 -1.694812 0.235683 1.004311
1.33349 0.34634 8.63831 3.269963 -1.496078 1.209958
3.87353 10.47726 11.55099 -0.055266 -3.192015 -1.947853
3.50901 13.31910 12.30802 -1.669333 2.274562 -1.169692
15.97922 3.28170 3.76040 0.800494 -0.053818 1.008054
15.75057 0.29468 10.12400 -2.451915 1.112548 1.093554
7.84365 3.78689 0.40128 1.499487 0.175358 -0.393968
13.61081 1.93117 0.02181 0.051915 1.251870 1.593565
8.68237 6.00039 7.81764 0.847126 -0.579766 0.298747
10.12613 6.41760 11.74565 0.534833 -1.603096 2.747887
3.53171 4.71707 1.91448 -4.334282 -1.889753 5.814982
7.24881 2.43024 4.73618 0.938928 -0.819642 -1.679241
2.92578 5.41446 5.88396 0.457821 0.354040 0.965903
12.18223 11.30481 3.72513 2.257877 -0.465942 3.322497
8.41811 3.98870 6.26410 -0.073104 1.873343 -1.374674
10.21448 7.34714 8.16188 2.731266 0.460171 -3.182482
11.19175 15.45743 8.18032 -0.006615 -1.625823 0.348919
9.01227 3.57145 3.82280 -1.707537 2.159330 -2.692856
12.70589 6.58554 13.35551 1.567759 1.825076 1.725376
4.86116 9.72419 2.94406 1.831138 -0.978431 2.374845
8.50809 11.22822 13.04437 -0.530138 -0.546411 2.523946
5.59760 4.21509 0.20621 -0.424367 -1.875419 -1.064940
7.19114 11.45824 3.05710 -1.060608 -1.637049 -0.116877
8.88144 6.53524 1.53597 0.758577 0.115935 1.076070
13.63532 9.86939 9.89826 0.069987 -0.509005 -1.191156
7.63993 8.90530 9.75733 1.129378 -1.181953 -2.205053
12.23435 8.11038 2.18616 -1.534369 -0.975062 2.552641
11.54010 7.63141 10.25802 -2.493342 1.283350 0.794607
8.23888 0.53569 8.61992 0.115398 0.871382 1.129391
9.82281 9.77834 9.63616 1.857950 2.039075 -0.760216
3.64353 12.45842 0.63247 -2.407706 -4.376352 3.461705
8.01898 1.78190 1.61297 -0.147542 1.638337 3.067851
12.46040 10.05398 1.18933 0.931238 -1.344238 1.134381
6.52137 4.15671 2.78401 -0.228366 0.983716 -0.834043
7.84344 15.34758 13.29886 -0.031705 1.291176 1.524941
4.70923 9.04612 10.33614 -0.318731 0.656048 -1.693568
12.22642 13.00753 9.16827 0.309083 -0.675646 -0.401033
3.32211 0.46895 12.14441 -2.194118 0.173932 1.723773
1.20249 15.03410 0.70836 1.583578 -1.072961 3.239440
5.77165 12.99347 13.11699 -1.369929 0.973295 -1.742509
9.55355 15.40298 2.39961 1.824528 0.604785 2.031088
10.51458 1.94599 2.60556 1.622834 1.121958 1.943046
0.77395 1.17411 2.11751 1.330203 0.389637 0.811701
10.13954 0.92123 0.37415 -0.094509 -1.869800 -7.259758
13.27783 14.48856 6.56790 -3.003101 1.163514 0.052007
10.61808 4.99332 5.40474 -0.857951 1.720294 -1.582290
13.89254 2.66175 5.30027 -2.742713 -0.958956 -0.187589
10.58302 2.32394 5.56868 -0.928871 -1.932495 0.338113
12.23175 15.27325 3.21010 2.700408 -0.406234 -0.176816
14.05586 2.30259 10.27684 0.120828 2.154591 2.033898
1.85591 15.71087 3.66529 2.353925 -3.124753 -3.323097
12.15179 3.82671 12.10620 1.183518 -1.836809 8.766695
11.96447 8.71469 7.48837 0.683604 -5.401242 0.217326
13.93932 5.73938 11.70106 1.476865 2.190372 -2.820265
0.33857 5.19979 2.71851 -1.130823 1.904515 0.716231
14.35161 7.92288 1.53678 -0.735100 -0.335561 1.735068
14.58320 8.60012 12.20359 1.481760 -1.298897 1.527470
13.98303 5.24074 1.58809 -0.191002 0.643318 0.970384
15.46312 6.98643 5.94540 2.297779 1.079042 -0.747532
11.91034 6.05801 2.36790 -0.715297 -1.148111 1.107913
14.34163 9.82385 3.49241 0.593732 0.476831 0.076646
14.10150 6.51190 10.17329 -1.229150 -2.273625 1.480558
8.98929 13.72801 7.48681 -0.763740 -0.693877 0.699602
2.26139 8.64767 7.63246 -2.084915 -0.253440 -1.334664
13.56200 5.18598 5.55583 -1.121865 0.361624 3.410743
15.81316 6.54691 0.20681 -1.185091 -0.718020 -1.249872
9.20273 8.60899 11.79988 -0.528673 0.064277 2.199259
0.13162 9.39407 9.24814 -2.431337 1.502366 0.723475
8.55040 14.18664 11.73015 -2.043174 0.112107 -1.348510
15.24831 10.25515 0.78190 -1.822172 -0.978992 0.367793
0.46372 13.00919 1.93218 -0.320460 0.412111 -1.283832
7.92380 0.46166 7.42010 -0.298598 -0.596300 -2.787460
9.80255 11.79989 6.34083 0.052111 0.371973 -0.351297
0.53879 2.48372 7.90848 -4.149756 -2.046949 -0.152853
7.12491 10.63965 0.26698 1.084113 -1.324802 -2.417762
1.30595 11.07750 7.56462 1.342685 -1.204278 -1.833029
15.88278 13.63647 5.80793 -0.325887 -0.936471 -0.537629
14.13876 12.48159 0.57607 -1.971517 -0.345928 -0.347663
15.06768 11.36733 10.58121 0.864729 1.614289 0.580540
13.51823 15.08589 9.79203 0.871555 2.511588 1.193689
1.75158 12.14273 11.76106 -0.176270 0.521765 0.067352
1.68392 11.25342 10.16859 -0.045393 -0.567996 0.674495
0.17704 11.63532 11.04342 -1.119932 -0.181018 -0.857383
10.23460 14.60851 12.86764 0.348792 0.661560 -0.026728
9.27825 13.38334 13.52697 -0.274705 -0.166576 -0.114031
10.22908 13.10002 12.00453 -0.206801 -0.124829 0.132896
8.35622 15.73200 10.37673 0.593217 0.262251 -0.169318
9.20853 1.33774 10.41967 0.115018 -0.127387 -0.085620
10.17666 15.85541 10.34976 -0.448468 0.046448 0.290376
5.70780 9.71228 6.15767 0.143177 0.032363 -0.075205
6.69071 11.24533 6.20702 -0.477681 -0.026574 -0.213672
4.73239 11.21867 5.96420 1.490433 -0.561515 -0.069903
5.77025 5.85228 12.20179 0.190600 -0.370327 -0.432945
6.85410 5.15917 10.75383 -0.154033 -0.066241 -1.284588
7.23594 4.95454 12.43882 0.140929 -0.080127 -0.161001
8.07543 8.00694 0.12810 -0.101899 -0.250132 -0.586719
7.23217 6.30756 0.08613 0.517720 0.631740 0.728106
8.80687 6.45497 12.99817 -0.458054 0.609860 0.323734
12.14546 11.30372 7.39821 0.177743 0.037605 0.226389
10.98130 10.01771 7.89951 0.176348 0.113073 0.105422
10.56166 11.54500 8.21519 -0.271323 1.196938 0.553011
13.83981 0.65941 11.60313 0.127850 -0.295654 -0.275578
13.43958 15.57502 13.04922 0.419844 -0.279172 0.418086
12.42989 15.48824 11.61325 -0.451682 -0.292379 -0.404065
1.55134 15.76233 12.58179 -0.251548 0.070573 -0.668748
0.17192 0.56233 13.45137 -0.579972 0.128577 -0.028126
1.87879 0.90434 0.10785 -0.369462 -0.486146 0.272773
5.52973 13.02707 8.98043 -0.025578 0.302478 -0.468290
5.34935 12.79390 10.60054 0.149872 -0.466505 0.402230
4.33429 11.80969 9.34717 -0.232357 -0.323761 0.209244
9.04117 7.42103 3.47904 0.127793 0.043882 -0.009973
9.71337 7.13209 5.11784 0.234117 0.063283 -0.166282
10.63069 6.35490 3.66669 -0.755780 0.262595 0.225635
3.71252 3.59128 6.14531 0.437146 0.486870 0.639937
3.61836 3.93053 4.44678 0.142209 -0.567209 -0.114478
2.59970 2.71341 5.29402 -0.200505 -0.024533 -0.291765
11.36867 13.19916 0.93981 -0.460257 -0.215083 0.111506
12.12548 11.66522 0.63094 -0.493188 0.375415 0.302096
10.29268 11.79817 0.44311 -0.408012 -0.158313 -0.266522
3.57921 8.79728 0.95985 0.252785 0.389727 0.009024
4.38219 8.28474 13.17145 0.161473 -0.057855 0.467222
5.29893 8.39434 1.05614 0.019793 0.016668 -0.121462
13.67017 0.26222 1.62156 -0.464732 0.184714 -0.110524
14.93542 15.42325 0.73030 -0.591690 -0.169256 0.231387
13.53162 14.43606 1.43008 0.243827 0.431381 0.020853
5.92490 0.71527 1.65877 -0.043573 0.572967 -0.425315
4.58463 1.76742 0.84098 -0.804623 -0.222444 -0.369279
5.64814 2.57580 1.94055 -0.313832 -0.115206 0.586628
0.78638 4.69266 6.44969 0.471894 0.564891 0.196880
14.99208 4.11497 6.61460 0.392454 0.293225 -0.090358
0.17356 3.17134 5.94157 -0.217354 0.937338 -0.585744
14.03182 3.54219 3.11155 -0.517668 0.162981 0.366638
15.19821 2.75850 1.96957 -0.073059 -0.539023 -0.208297
14.61615 1.74366 3.34772 0.393913 -2.540136 0.691883
1.67330 5.94222 8.17176 0.242308 0.607329 -0.601473
0.46756 6.19128 9.57328 -0.251229 0.499471 0.009659
2.15843 5.86935 9.89423 0.077387 -0.126580 -0.168507
1.24332 0.43510 4.48744 0.100390 -3.152920 -3.171499
1.17252 0.84879 4.93336 -1.443705 7.324286 6.230875
0.35172 15.76614 5.50609 -1.747766 0.465173 1.022318
4.98966 6.42507 8.00143 0.044555 0.164114 1.549645
4.15020 8.11736 8.53902 0.325673 -0.507788 0.325386
3.27498 6.62226 7.70185 -0.471650 -0.196797 0.351213
2.52099 9.16361 10.72083 0.280600 0.751462 -0.020639
2.78352 8.00668 9.52279 -0.775186 -0.674960 0.520203
1.15477 8.10824 10.79515 0.450410 -0.165794 -0.773734
5.16659 0.02600 9.02076 -0.622382 0.251154 0.146464
3.28480 0.39994 8.91105 0.531507 0.150787 0.320417
4.54023 1.63986 8.68276 -0.036208 -0.642652 0.343234
4.61406 0.60236 3.16675 -0.250412 0.925160 0.420242
3.93464 2.27412 2.69484 0.087865 0.032751 -0.397169
3.08258 1.31324 3.81518 -0.426861 -0.215782 0.438395
13.14102 2.24292 8.00354 0.557505 -0.294376 -0.045150
14.32172 1.59593 6.88957 0.239756 -0.068715 -0.169315
13.79959 0.66853 8.35398 0.224301 0.293439 -0.308878
2.56979 2.13061 12.76373 -0.330551 1.553859 -0.625689
2.47786 3.05997 11.15064 0.140241 -0.073226 0.818821
3.31111 3.81513 12.54527 -0.270888 0.073456 0.024800
11.37471 9.80296 5.81737 -0.019854 -0.164437 0.233328
12.14876 8.22482 5.47060 -0.241324 0.078400 -0.041940
10.43195 8.42583 6.15818 -0.752252 -0.153605 -0.427468
15.52812 14.13070 9.32858 -0.360320 -0.773397 -0.698358
14.21691 14.40595 9.63893 0.566430 -0.035137 0.262366
15.90152 12.65472 8.46269 -0.001092 -0.174611 -0.133684
15.40251 13.25200 11.79754 0.568516 -0.046739 0.324399
15.80100 14.80371 12.46110 -0.227214 0.035037 0.095632
1.12424 13.63065 12.39517 -0.490210 0.160247 -0.128384
11.69524 11.93821 11.58689 -0.870185 -0.521449 -0.253032
12.72142 13.09397 11.46635 0.672788 0.396411 0.103505
13.26223 11.53265 12.20287 0.186289 0.183852 -0.044758
6.44721 11.04541 10.23520 -0.206420 -0.198008 0.457298
6.55445 11.81329 11.84277 0.456896 -0.311981 -0.353171
7.93206 10.78204 11.06411 0.118231 0.158312 0.338045
6.96724 14.04107 0.97931 -0.533283 -0.363159 -0.532916
6.36288 12.43451 1.36971 -0.307068 -0.175520 0.080665
7.70637 12.80761 0.11573 -0.479150 -0.447604 0.129350
15.50459 0.65716 7.00087 -0.327143 -0.312411 0.032763
0.39565 14.85726 6.21429 -0.349374 0.028970 0.207669
1.18455 0.57257 6.30399 1.708114 1.572676 1.334803
7.74533 2.11178 12.50792 -0.929000 -0.637586 -0.081156
5.11866 1.82312 12.18434 0.420917 1.117531 -0.257451
6.63098 0.44911 12.41517 -0.529220 -1.801131 0.943744
6.93168 8.25160 4.18683 -0.288032 0.214310 0.126260
7.39439 6.62337 4.42360 -0.338437 0.874157 0.554737
5.93822 6.65362 4.10968 -1.587865 -0.299564 -0.493323
-----------------------------------------------------------------------------------
total drift: -0.047412 -0.067900 0.047518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1744.1667603904 eV
energy without entropy= -1743.7756092859 energy(sigma->0) = -1744.03637669
d Force = 0.1029726E+02[ 0.515E+01, 0.154E+02] d Energy = 0.1122446E+02-0.927E+00
d Force = 0.3350464E+02[ 0.676E+01, 0.602E+02] d Ewald = 0.3469956E+02-0.119E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.17E-01
Prediction of Wavefunctions ALPHA= 1.069 BETA=-0.407
Iteration 9( 1) number of electron 1185.0000247 magnetization
Iteration 9( 2) number of electron 1185.0000287 magnetization
Iteration 9( 3) number of electron 1185.0000213 magnetization
Iteration 9( 4) number of electron 1185.0000286 magnetization
Iteration 9( 5) number of electron 1185.0000277 magnetization
Iteration 9( 6) number of electron 1185.0000197 magnetization
Iteration 9( 7) number of electron 1185.0000322 magnetization
Iteration 9( 8) number of electron 1185.0000248 magnetization
Iteration 9( 9) number of electron 1185.0000263 magnetization
Iteration 9( 10) number of electron 1185.0000216 magnetization
Iteration 9( 11) number of electron 1185.0000256 magnetization
Iteration 9( 12) number of electron 1185.0000238 magnetization
Iteration 9( 13) number of electron 1185.0000257 magnetization
Iteration 9( 14) number of electron 1185.0000240 magnetization
Iteration 9( 15) number of electron 1185.0000244 magnetization
Iteration 9( 16) number of electron 1185.0000250 magnetization
Iteration 9( 17) number of electron 1185.0000247 magnetization
Iteration 9( 18) number of electron 1185.0000250 magnetization
Iteration 9( 19) number of electron 1185.0000249 magnetization
Iteration 9( 20) number of electron 1185.0000251 magnetization
Iteration 9( 21) number of electron 1185.0000251 magnetization
Iteration 9( 22) number of electron 1185.0000251 magnetization
Iteration 9( 23) number of electron 1185.0000250 magnetization
Iteration 9( 24) number of electron 1185.0000250 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 63.5632540 73.7835975 63.9529174 -4.4920927 -3.3468343 -8.5888481
in kB 29.1377471 33.8228090 29.3163709 -2.0592001 -1.5342073 -3.9371754
external PRESSURE = 30.7589757 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 10.61 kB
total pressure = 41.37 kB
Total+kin. 38.299 45.511 40.310 -2.725 -0.652 -3.795
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31809 0.20694 2.67197 -2.915480 1.126103 -4.874923
3.51388 3.79888 8.74344 -0.955481 -0.294462 0.026655
11.02548 3.67162 8.92223 0.582604 -0.508102 1.532873
4.98923 3.94119 8.73085 -4.568153 -1.357227 -1.877758
11.35943 7.25756 7.33353 0.459920 1.320005 3.353269
3.77599 5.90552 12.96104 -1.410224 2.600663 -3.556396
1.12429 10.18530 12.09731 -0.494523 -0.206855 0.525172
3.15682 0.59202 6.20009 1.765345 -0.736324 0.087800
10.42622 14.95620 5.31223 -0.372052 0.124647 -0.208741
3.02042 11.46730 1.11464 2.298697 4.995506 -1.839331
10.83833 3.88965 7.67268 1.646972 -0.324938 3.038439
9.36423 9.94532 1.84670 5.097734 -1.862029 1.951908
9.75737 5.78197 1.67241 -1.725495 -0.259443 -1.144531
7.31926 6.94643 11.94729 -0.951346 2.026609 -0.622257
5.36247 14.29829 2.63263 -1.535556 1.223697 -3.812258
5.06350 14.50135 1.33403 -1.194193 1.622457 2.056255
12.38835 5.26544 9.50570 -0.978213 0.518367 -0.593132
12.73780 2.76433 5.47856 1.985553 0.515080 -0.010268
1.36431 11.24636 11.25022 2.208394 -0.105548 0.199306
9.50717 13.76311 12.50799 2.231744 -0.741280 0.260031
9.23018 0.28247 10.73056 -0.283638 0.574218 -0.554823
5.79594 10.75494 5.78945 0.226997 0.015263 -1.059741
6.81329 5.68251 11.68348 -0.402093 -1.635666 -0.458233
7.85343 7.07777 13.21814 -0.061874 -0.593415 0.909242
11.45448 10.94967 8.16176 0.037257 -0.001553 0.325963
13.11529 0.06588 12.15578 -0.145501 -2.170365 2.050219
1.13782 0.05924 13.55667 -0.084016 2.284602 -1.500066
4.74431 12.75531 9.69050 0.558426 0.694390 -0.710713
9.64274 6.77157 4.08967 -1.605845 -0.287948 0.812461
3.62813 3.07792 5.16677 -1.578326 1.173051 0.068116
11.16479 12.14157 0.99097 -1.016536 1.595452 0.362055
4.55813 8.91856 0.43739 -0.303298 -2.749101 0.654237
14.18460 15.31739 1.55699 0.204363 0.841762 -0.417469
5.54525 1.68893 1.26066 0.210572 1.015307 -1.966005
15.93538 4.27220 6.01091 2.268155 0.210388 -0.298238
15.01641 3.07945 3.00652 -0.895072 0.427049 -1.935142
1.34237 5.64619 9.17228 0.053347 1.088523 0.168027
4.16746 7.17625 7.97356 -0.174762 0.643447 -0.104761
2.22360 8.15079 10.47977 -0.971880 0.426896 -0.905909
4.30879 0.70905 9.25527 0.847936 0.644917 0.623936
3.71623 1.26041 2.95347 -0.921015 0.046214 0.761049
14.07933 1.64894 7.92924 -0.363164 0.421406 -0.343011
2.45198 3.16538 12.28796 -0.973681 0.611613 -0.832607
11.48244 8.74220 6.18681 -0.635621 1.428956 -3.022580
15.08548 13.35236 8.57233 0.824474 -1.576818 -0.325901
0.02191 13.73364 12.55474 -0.265408 -0.359018 -0.223687
12.73903 11.99659 11.36881 -1.787524 0.446817 0.272419
6.86148 10.90849 11.25291 -0.549653 0.095497 -0.782576
6.68727 12.98821 0.49766 1.833026 1.309650 1.182205
0.33102 0.07472 6.63131 -1.560561 -4.557240 -2.359526
6.84560 1.16828 11.71242 0.791115 1.222399 -0.468550
6.51826 7.34676 4.67958 3.593722 -0.733787 -0.354504
1.91883 2.99328 8.26668 4.271957 5.072715 3.359913
15.24078 15.32555 3.05769 -1.456137 -1.313360 -0.558261
10.08851 14.70209 7.03941 1.742096 0.768575 -0.780537
15.25527 2.28036 9.28101 -1.292322 -2.642462 -2.368211
1.62841 14.83924 8.07821 -1.427154 2.002402 -1.963084
0.85653 4.12186 12.54350 2.359591 -1.572174 0.107899
15.54440 5.18588 1.24049 1.187568 0.780630 -0.882907
2.09449 10.09583 1.79517 0.734376 2.152215 1.136313
15.45386 5.23428 4.33683 -0.753344 2.359794 -0.432507
4.42911 8.03988 3.54292 -1.068609 2.747070 0.621791
14.78937 6.05042 6.96011 -2.737416 -0.966780 -0.032995
2.94445 7.23387 11.86985 1.610836 0.499353 3.425760
15.55368 9.79542 12.91444 0.855239 -1.303659 -0.087000
1.15043 12.45300 4.65783 -0.208652 -0.965987 -1.195513
15.95304 9.77825 4.06157 0.367882 0.914269 0.276228
1.90989 9.78041 6.37749 -3.459852 4.061862 2.436161
1.19715 0.46029 10.67094 0.725515 0.467276 -1.579383
3.17078 15.91021 1.85353 0.977886 -1.382401 -2.500579
6.74320 2.66528 0.18902 -0.686362 3.211757 1.514185
7.70956 3.18294 2.76689 4.659196 -1.545756 0.352544
7.56080 0.96166 5.12351 1.148440 -3.553174 1.316155
3.56183 14.18924 9.97735 0.023024 -0.510664 1.366091
4.34739 1.07568 11.17682 0.740980 -1.711588 -1.669974
4.29323 4.97117 0.73488 3.638067 1.117616 -5.152851
5.67101 2.75078 6.21562 0.048994 0.359195 -2.071069
11.09787 9.12688 1.86273 -1.053840 3.204632 -1.584614
12.11312 10.23203 9.91881 -4.490707 0.751470 -2.832561
4.59193 5.39083 10.39965 -1.670422 -4.944389 1.860370
3.79890 11.81397 12.10776 0.503313 3.451384 3.197670
7.90832 10.77567 1.70244 1.104376 -0.097583 -0.468476
5.83845 10.73993 3.85831 -0.437008 0.959903 0.834735
5.56668 13.98108 4.21840 -1.546662 -0.250779 -7.113009
4.70157 7.41906 6.39164 -0.221562 -0.815702 -3.982475
6.31714 9.50661 12.53724 -0.404921 2.672807 1.275416
6.22265 8.92345 10.23643 0.504894 -0.531447 1.024517
4.81298 14.48197 13.10002 0.070947 -2.733204 -1.210517
9.57400 1.10015 1.78722 -2.179770 -2.364664 3.553330
12.26619 1.67085 12.96750 -3.244418 -0.588360 -3.494336
9.16447 0.14437 12.54786 2.168027 -0.678687 2.714309
10.76682 15.18313 3.55692 -3.141244 1.306441 0.434416
10.07361 3.71228 6.10790 -0.783859 -1.529663 -0.100018
12.30738 14.54891 8.99155 -1.919036 0.821768 -3.952650
13.78523 11.88376 9.68017 1.284659 1.318724 1.543124
11.76486 3.94864 10.73175 -0.064780 1.257267 -8.033034
11.50515 6.52769 12.42820 0.950512 -0.109509 -1.350740
14.09666 9.51704 1.92569 -1.091424 -0.177901 -2.607503
8.66297 5.00589 4.69619 3.813306 -0.835625 0.884291
13.36405 6.68218 2.55012 1.821465 -0.245669 -2.190594
12.51123 5.06476 7.53318 -0.002907 1.702399 -0.495547
0.98904 8.34459 8.63184 2.282744 -1.181433 -1.445541
10.23373 6.24389 9.37726 1.846435 -2.181604 -0.664646
14.64429 6.93786 12.67330 -1.211952 -0.713284 0.982879
10.06552 8.55779 10.54424 1.310716 -0.302870 0.101191
15.54107 13.08466 0.62450 1.436529 0.566002 -0.113887
11.01162 11.49253 2.82555 -2.180608 0.635554 -4.091947
14.66678 13.99114 6.82024 1.993609 -2.202009 2.300920
0.49064 5.26402 11.65593 -0.027525 2.486715 -2.008116
1.43372 9.10621 0.93582 -2.890634 -3.206904 -2.909648
16.00820 3.85105 0.19253 -1.014281 0.921334 3.419474
14.08243 6.57304 4.08462 1.797011 -1.294512 -2.527447
4.49333 1.99659 5.00158 -0.081692 -0.232931 1.884556
5.68687 3.16467 9.31426 3.660842 -2.742445 3.179291
6.86335 1.41166 10.52616 -0.165435 -0.725182 1.823509
9.14541 5.44912 10.14857 -1.101150 -0.819369 -0.165432
11.05547 1.25016 11.84651 1.872954 1.931300 1.361279
4.95701 10.15431 0.04738 1.618971 0.845882 -1.045989
2.36020 10.03155 3.27461 2.623479 -0.626004 1.984016
0.60834 8.53425 3.37426 0.279636 -1.176768 -0.677839
5.76252 3.61410 4.74319 -0.414344 3.637946 2.134067
0.32985 9.75890 5.66821 0.567197 -0.561207 0.296742
4.85417 6.87760 2.67710 -0.441359 -0.506234 -2.114338
4.08084 15.91282 6.05055 -1.330781 -0.559006 0.643001
5.29544 4.81131 7.92423 2.359887 2.651456 -2.581299
3.08553 10.32465 5.52622 0.698778 0.196688 0.406449
3.81282 7.84119 5.07000 1.141795 0.506454 -0.868913
1.00138 4.35120 9.12744 -0.135222 -2.119843 -0.454804
4.58026 6.87339 10.33348 -0.364550 2.610853 0.599681
2.38122 8.85738 12.72598 -0.280474 -1.956844 -1.859915
5.83648 13.81455 5.58930 1.897798 -0.950001 9.110568
4.89620 14.95307 11.52642 2.046896 1.648373 -0.566683
0.50435 11.33001 3.55728 -1.271794 0.542001 2.854086
15.03081 0.76143 3.73621 1.957103 -6.443424 3.980004
7.47914 15.52677 1.38077 -0.213692 -0.426190 -2.299530
2.03346 13.78596 9.20095 1.448647 -0.919276 1.466427
6.34017 7.40704 6.05189 -1.779271 0.208995 0.976028
1.38371 0.32277 8.65398 2.497120 -0.999156 1.394210
3.86960 10.49384 11.54758 0.075691 -3.535925 -2.189012
3.48877 13.31420 12.29287 -1.465297 3.101344 -1.011446
15.97408 3.28326 3.75159 0.069149 -0.516513 0.239007
15.72900 0.30682 10.15358 -1.798174 1.180745 0.757853
7.86511 3.78329 0.39593 1.267930 0.129214 -0.554426
13.58428 1.93498 0.02360 1.188897 1.381528 2.191069
8.69505 5.99785 7.81984 0.678858 -0.735187 0.416584
10.13332 6.39046 11.79063 -0.316107 -1.519631 2.002543
3.52262 4.70960 1.91043 -4.566786 -1.909425 6.025102
7.24796 2.40448 4.72348 0.823824 -0.353323 -1.817148
2.93333 5.41817 5.89356 0.483282 0.388955 0.970179
12.18103 11.30441 3.73323 1.395015 -0.340220 2.653547
8.42154 4.01466 6.25959 -0.134632 1.607147 -1.454325
10.23287 7.32951 8.14502 2.449194 1.303461 -2.728729
11.19630 15.42942 8.17958 -0.478820 -0.954015 0.072756
9.01292 3.61174 3.78980 -1.554945 1.639364 -2.402811
12.70206 6.60224 13.35759 1.806918 1.812513 1.599103
4.87944 9.72127 2.97653 1.472140 -1.272299 1.938726
8.50157 11.22179 13.07323 -0.500453 -0.610069 2.423005
5.57234 4.20410 0.19621 0.207508 -2.082114 -1.089308
7.17921 11.42869 3.04961 -0.868174 -1.381915 -0.086311
8.88388 6.54408 1.54678 1.849944 -0.858170 1.172074
13.61555 9.87257 9.88643 0.542578 -0.404801 -1.095981
7.62052 8.89653 9.73517 2.172037 -1.160868 -2.517110
12.20298 8.08631 2.21567 -1.278314 -0.754967 2.406297
11.52195 7.65686 10.25910 -2.236695 0.811289 0.747195
8.23810 0.54202 8.61642 -0.046810 0.840818 0.452674
9.83406 9.78522 9.65297 2.014880 2.231300 -1.026269
3.64717 12.46464 0.65268 -3.062775 -5.518128 3.588932
8.03324 1.78791 1.63851 -0.485580 1.666804 3.056165
12.46699 10.05857 1.18386 0.841268 -1.541694 1.314474
6.55100 4.14906 2.77828 -1.493577 1.763044 -0.873112
7.84761 15.35160 13.31768 -0.104847 1.200024 1.720371
4.73185 9.04790 10.31208 -1.400569 0.883605 -1.520672
12.23953 13.04190 9.16665 0.065991 -2.360665 -0.171998
3.30849 0.49281 12.14886 -1.807916 -0.139586 1.663391
1.21314 15.04697 0.72925 1.488604 -0.850269 2.721941
5.76391 13.02143 13.11402 -0.865478 0.525777 -1.302227
9.57926 15.40817 2.41130 1.150292 0.546634 1.575992
10.51818 1.94082 2.60702 1.875148 1.246622 2.090160
0.78143 1.18730 2.12759 1.965057 -1.063113 1.578214
10.11668 0.90875 0.37632 -0.178902 -1.809060 -7.101497
13.27621 14.48546 6.57956 -2.853114 1.155776 0.100951
10.61045 4.99437 5.40045 -1.027804 1.410643 -1.518410
13.88191 2.64182 5.29571 -2.239532 -0.914414 -0.281402
10.57801 2.31324 5.57962 -0.997565 -2.096103 0.243868
12.23012 15.27590 3.21959 2.462575 -0.422417 -0.054377
14.06351 2.32632 10.28839 0.090531 2.122516 1.909841
1.83249 15.70485 3.65332 2.428322 -3.186571 0.016139
12.14610 3.80598 12.14049 0.308214 -1.461746 5.612124
11.95997 8.67354 7.48246 0.494026 -5.057207 0.252925
13.95544 5.75881 11.66800 1.236619 2.073882 -2.464796
0.31901 5.22107 2.71119 -0.779181 1.601735 1.071125
14.35326 7.93870 1.55803 -0.865279 -1.001802 1.459008
14.61488 8.58702 12.22522 1.177371 -1.247213 1.171956
13.99738 5.24797 1.58889 -0.420921 0.444551 0.898997
15.48011 6.99283 5.95636 2.018397 0.800133 -0.612650
11.90870 6.05897 2.38913 -0.898504 -1.413398 0.929208
14.35969 9.82436 3.48124 0.261198 0.591479 0.367941
14.10039 6.50208 10.19166 -1.348781 -2.272043 1.200769
8.99331 13.73248 7.49020 -0.980408 -0.883553 0.796954
2.22993 8.65298 7.61476 -1.459885 -0.550447 -1.338957
13.54347 5.18102 5.58071 -0.899897 0.431372 3.698692
15.79624 6.53298 0.19083 -0.995939 -0.546047 -0.965234
9.21832 8.63221 11.78564 -1.276963 -0.140847 3.407407
0.13096 9.38792 9.23707 -2.710218 1.644772 0.871974
8.55337 14.17820 11.72739 -1.765811 0.167565 -1.117807
15.23910 10.21941 0.77537 -1.848074 -0.436161 0.765935
0.44323 13.00441 1.91017 0.422950 0.270362 -0.270955
7.92410 0.45638 7.40430 -0.097465 -0.584910 -2.126298
9.80133 11.80600 6.33764 0.060275 0.381637 -0.351060
0.52865 2.49942 7.91348 -3.895679 -2.473642 -0.174440
7.13588 10.62099 0.25485 1.210655 -1.298308 -2.246730
1.32603 11.06241 7.54223 1.230919 -0.962871 -1.679641
15.86702 13.62211 5.81938 0.249809 -0.860376 -1.037073
14.13600 12.50057 0.57009 -2.135084 -0.510430 -0.382789
15.08886 11.39387 10.58210 0.078537 1.014214 0.715521
13.50479 15.08141 9.79311 -3.634377 5.616905 1.405109
1.74160 12.18135 11.76198 -0.785481 -0.214202 -0.434583
1.67854 11.20551 10.16696 0.104965 -0.388477 0.607047
0.09068 11.56402 10.96109 -0.838536 0.198339 -0.769586
10.23271 14.62132 12.86988 0.492615 0.582464 -0.072661
9.29017 13.38661 13.51099 -0.270217 -0.262177 0.127111
10.22179 13.08429 11.97402 -0.083954 0.038614 0.304448
8.36144 15.76003 10.35549 0.100218 -0.117174 -0.163714
9.21416 1.33280 10.39489 0.162966 -0.197781 0.087662
10.15300 15.83692 10.37459 0.020096 -0.110827 0.088716
5.74086 9.70973 6.16197 0.140653 0.327095 -0.197126
6.70022 11.25721 6.19393 -0.404190 0.037605 -0.167425
4.77750 11.21222 5.95165 0.783017 -0.219151 0.153628
5.75365 5.84223 12.16960 0.547680 -0.311311 -0.417251
6.86820 5.16999 10.67915 -0.197671 0.592163 0.351614
7.24425 4.95837 12.44776 0.115152 -0.033804 -0.404643
8.08062 8.02189 0.09592 -0.126275 -0.272487 -0.417881
7.22590 6.33000 0.12944 0.279029 0.471987 0.677180
8.76643 6.45791 13.00696 -0.048318 0.417069 0.364113
12.16144 11.31262 7.39436 0.050752 -0.004753 0.317677
11.03215 9.97515 7.89749 0.116232 0.797791 0.217096
10.56451 11.57220 8.23330 0.161799 0.645019 0.400261
13.84825 0.64157 11.61405 0.392310 -0.122537 -0.554620
13.46465 15.50165 13.08876 -0.276858 0.865556 -1.250736
12.41994 15.44599 11.61060 0.082239 0.241802 -0.040315
1.55135 15.75182 12.56580 -0.449388 0.100547 -0.339117
0.14590 0.56159 13.46913 0.008955 -0.055032 -0.085134
1.89253 0.86845 0.09575 -0.212564 -0.001907 0.225054
5.53114 13.06793 8.95668 -0.402691 0.015377 -0.005595
5.35356 12.78918 10.62028 -0.174078 -0.479197 -0.327617
4.32004 11.79656 9.33329 0.084642 0.269997 0.366571
9.04377 7.46061 3.46837 0.254811 -0.249974 0.261895
9.71972 7.14109 5.11600 0.157443 0.092149 -0.075021
10.60778 6.37031 3.67191 -0.681730 0.199622 0.189813
3.72246 3.62859 6.15981 0.192174 0.244535 -0.046838
3.63649 3.91841 4.42381 0.051081 -0.591409 -0.042901
2.57983 2.72956 5.29001 -0.031072 -0.034384 -0.240861
11.33195 13.22760 0.95269 -0.305572 0.158984 0.069719
12.10030 11.69652 0.63684 -0.089602 0.295889 0.211757
10.26801 11.81007 0.40030 0.732428 0.261977 0.610821
3.57409 8.81959 0.94118 0.279883 0.274717 0.041723
4.38679 8.26632 13.18490 0.230220 -0.180705 0.323871
5.30664 8.41778 1.08915 -0.169542 -0.086589 -0.275425
13.65910 0.28374 1.62476 -0.126114 -0.571580 -0.197662
14.91143 15.42407 0.73179 -0.141851 -0.094196 -0.099462
13.55215 14.43989 1.42763 -0.132860 0.078034 0.020396
5.93522 0.74811 1.65067 -0.005365 -0.043550 -0.395193
4.54000 1.76066 0.80393 0.420915 -0.264125 0.144928
5.65071 2.55256 1.96781 -0.465236 -0.385204 0.062545
0.85517 4.73316 6.45176 -0.433776 0.049433 -0.302997
15.04611 4.16426 6.64808 -0.026756 0.033634 0.138782
0.20003 3.19147 5.92792 -0.213070 0.711559 -0.460863
14.00614 3.47956 3.18647 -0.286160 -0.081710 0.131880
15.16903 2.70919 1.97423 -0.151659 -0.563114 0.115031
14.70717 1.51129 3.42803 -3.254835 5.567780 -2.451321
1.66703 5.96587 8.14805 0.006975 0.257292 0.099890
0.45423 6.20633 9.57637 0.111431 0.060809 -0.147357
2.16202 5.87168 9.88612 0.040889 -0.177969 -0.180846
1.22379 0.51051 4.38488 -0.374032 2.554389 3.186320
1.16624 1.03637 5.00543 -0.155701 1.079819 -0.688293
0.27641 15.79544 5.44285 -1.179776 0.591729 1.427490
4.99829 6.50170 8.05576 0.659620 -0.513465 1.333026
4.16626 8.09657 8.52262 0.086485 0.193320 0.643894
3.27792 6.60759 7.69464 -0.182625 -0.099702 0.494747
2.56007 9.18682 10.68226 -0.198478 -0.414946 -0.263656
2.74288 7.94752 9.51429 -0.447781 -0.713221 0.193861
1.13819 8.08472 10.75387 0.537255 -0.056152 -0.591659
5.14628 0.00584 9.03068 -0.383472 0.231587 0.055802
3.29397 0.42569 8.91100 0.424113 0.033747 0.307980
4.54172 1.63668 8.68417 0.134612 -0.498813 0.269685
4.61058 0.64334 3.15758 0.271755 0.577927 0.503609
3.94620 2.28065 2.66850 -0.134685 0.025224 -0.226960
3.07864 1.28544 3.84801 0.297406 -0.049527 -0.661417
13.14407 2.22456 8.01537 0.041263 0.018003 -0.124317
14.32983 1.58205 6.85914 -0.060425 0.043369 0.760030
13.81861 0.68215 8.34626 -0.012417 -0.349082 -0.076564
2.55316 2.18899 12.74099 -0.132994 -0.026970 0.231358
2.46674 3.04026 11.16142 0.169188 0.080188 0.731400
3.28800 3.84953 12.55805 -0.497201 -0.202361 -0.151334
11.37792 9.83156 5.84387 0.048874 -0.412531 0.307602
12.15333 8.24183 5.46143 -0.301288 0.052783 -0.072400
10.39810 8.44678 6.13626 0.218817 0.069439 -0.409231
15.53859 14.10200 9.29872 -0.473392 -0.700605 -0.434818
14.21976 14.56108 9.69236 4.784747 -3.021085 -0.275226
15.93994 12.63732 8.42560 -0.397656 0.063772 -0.104377
15.41966 13.21112 11.80113 0.329886 -0.012592 0.180961
15.78419 14.79194 12.45672 -0.378916 -0.022913 0.059704
1.10193 13.66908 12.36597 -0.198694 -0.010436 -0.054429
11.61041 11.96568 11.57620 0.740940 -0.393872 -0.398831
12.77203 13.12075 11.45459 0.438261 -0.635675 0.163256
13.25905 11.52035 12.19897 0.012546 0.085740 0.161285
6.43109 11.02842 10.20985 -0.035094 -0.145848 0.827617
6.57185 11.80964 11.84694 0.342044 -0.380305 -0.517219
7.93039 10.78871 11.07467 0.032061 0.107040 0.253459
6.92166 14.00122 1.00217 -0.198793 -0.152644 -0.630649
6.36603 12.42679 1.37255 -0.319771 -0.236259 -0.136745
7.70084 12.76257 0.08210 -0.664865 -0.204927 0.323720
15.49103 0.63322 6.98297 -0.469833 -0.518972 0.118778
0.42449 14.84104 6.17257 -0.376467 0.082626 0.375714
1.11929 0.64466 6.39562 3.030869 2.110688 0.604638
7.67875 2.07380 12.53760 -0.779967 -0.725595 -0.610689
5.07368 1.95810 12.12601 0.227720 0.771816 -0.489385
6.57026 0.39637 12.48340 0.053364 -0.016448 -0.926280
6.91114 8.26533 4.18965 -0.334522 0.094091 0.266550
7.44065 6.65893 4.46247 -0.732298 0.870877 0.424864
5.90208 6.70017 4.09316 -1.152052 -0.428021 -0.288194
-----------------------------------------------------------------------------------
total drift: -0.065661 -0.073785 0.034630
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1755.0509401658 eV
energy without entropy= -1754.6679800122 energy(sigma->0) = -1754.92328678
d Force = 0.1067797E+02[ 0.576E+01, 0.156E+02] d Energy = 0.1088418E+02-0.206E+00
d Force = 0.5899982E+02[ 0.375E+02, 0.805E+02] d Ewald = 0.5928181E+02-0.282E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.11E-01
Prediction of Wavefunctions ALPHA= 0.793 BETA=-0.154
Iteration 10( 1) number of electron 1185.0000196 magnetization
Iteration 10( 2) number of electron 1185.0000269 magnetization
Iteration 10( 3) number of electron 1185.0000139 magnetization
Iteration 10( 4) number of electron 1185.0000185 magnetization
Iteration 10( 5) number of electron 1185.0000238 magnetization
Iteration 10( 6) number of electron 1185.0000239 magnetization
Iteration 10( 7) number of electron 1185.0000151 magnetization
Iteration 10( 8) number of electron 1185.0000233 magnetization
Iteration 10( 9) number of electron 1185.0000138 magnetization
Iteration 10( 10) number of electron 1185.0000205 magnetization
Iteration 10( 11) number of electron 1185.0000202 magnetization
Iteration 10( 12) number of electron 1185.0000214 magnetization
Iteration 10( 13) number of electron 1185.0000192 magnetization
Iteration 10( 14) number of electron 1185.0000188 magnetization
Iteration 10( 15) number of electron 1185.0000185 magnetization
Iteration 10( 16) number of electron 1185.0000186 magnetization
Iteration 10( 17) number of electron 1185.0000192 magnetization
Iteration 10( 18) number of electron 1185.0000193 magnetization
Iteration 10( 19) number of electron 1185.0000195 magnetization
Iteration 10( 20) number of electron 1185.0000194 magnetization
Iteration 10( 21) number of electron 1185.0000194 magnetization
Iteration 10( 22) number of electron 1185.0000194 magnetization
Iteration 10( 23) number of electron 1185.0000194 magnetization
Iteration 10( 24) number of electron 1185.0000194 magnetization
Iteration 10( 25) number of electron 1185.0000194 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 60.2041184 69.5358428 48.7863441 -4.9664632 4.2662394 -12.1419804
in kB 27.5979007 31.8756148 22.3639299 -2.2766542 1.9556677 -5.5659510
external PRESSURE = 27.2791485 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.44 kB
total pressure = 35.72 kB
Total+kin. 35.093 40.500 31.573 -2.436 3.090 -4.962
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31251 0.17697 2.65125 -3.142657 1.858967 -4.133518
3.48760 3.80387 8.74933 0.432267 -0.285329 -0.016270
11.02268 3.65614 8.91683 0.720065 -0.681752 2.591162
4.99017 3.91523 8.69969 -4.022306 -1.690007 -1.113377
11.33427 7.31637 7.36364 1.582836 0.126993 2.455742
3.77109 5.91703 12.92835 -1.060572 1.891481 -2.659253
1.12539 10.18536 12.10635 -0.467610 0.481758 0.146091
3.16883 0.58547 6.20142 0.226199 0.438597 0.343141
10.42099 14.95880 5.31107 -0.373815 0.131835 -0.225698
3.01357 11.46484 1.12388 2.123495 4.719916 -1.664949
10.85974 3.89029 7.68549 1.149062 -0.230852 1.257458
9.40540 9.92560 1.86697 3.548099 -0.880275 1.802606
9.74982 5.76285 1.65969 -1.900574 0.113300 -1.104374
7.30491 6.95473 11.93586 -0.700260 2.144759 0.124243
5.35487 14.30948 2.62655 -1.366056 1.170140 -3.350209
5.04912 14.51877 1.34467 -1.700721 1.882053 1.106801
12.41005 5.24591 9.50223 -0.810863 0.928077 -0.592233
12.74100 2.76951 5.48296 0.882730 0.628832 0.216111
1.38642 11.23927 11.24905 2.211622 -0.667531 1.229799
9.52843 13.75985 12.50341 1.253963 -0.245016 -0.008814
9.22303 0.28255 10.72797 -0.008432 0.678208 -0.116733
5.80615 10.76052 5.78353 1.212873 -0.734972 -1.384833
6.82997 5.68252 11.67744 -0.564277 -1.913725 -1.104134
7.83845 7.07107 13.23462 -0.586979 -0.166470 -0.028508
11.45411 10.94909 8.15051 -0.203991 0.887014 0.680176
13.12098 0.04817 12.15390 -0.071291 -2.055581 1.652528
1.13662 0.06906 13.54646 -0.536556 1.330719 -1.127024
4.74752 12.75833 9.68241 0.546621 0.660621 -0.550946
9.62387 6.77998 4.09403 -1.932663 -0.271242 0.989424
3.61470 3.08656 5.16501 -1.293214 1.115546 0.565235
11.15731 12.17517 0.99704 -1.477120 1.211232 0.412767
4.56150 8.89882 0.43786 -0.017295 -1.733278 0.757500
14.18689 15.31836 1.55487 -0.046035 1.046123 -0.128498
5.54135 1.69026 1.23314 -0.064897 1.347065 -1.685931
15.96352 4.27868 6.02406 2.167458 1.328456 -0.553635
15.00762 3.06979 3.00403 -1.388122 0.122801 -1.484773
1.34298 5.65257 9.17417 -0.328364 0.423444 -0.364039
4.17058 7.18494 7.95433 0.000934 0.147323 0.637812
2.21074 8.14771 10.46143 -0.277629 0.666918 -0.468423
4.31858 0.71545 9.25862 0.515906 0.360725 1.168747
3.71698 1.26904 2.94755 -1.076011 0.020458 0.704605
14.06780 1.64946 7.92180 0.209064 0.162529 -0.222988
2.44078 3.16813 12.28826 -1.160656 1.803799 -0.770765
11.48296 8.75447 6.17009 -1.062051 1.279671 -2.764229
15.09677 13.32654 8.56182 0.140157 -2.089330 -0.923251
0.01021 13.72284 12.55075 -0.108587 0.099504 0.208619
12.71498 11.99071 11.38217 -1.375614 0.712192 -0.043268
6.85236 10.90438 11.23984 0.015533 -0.299521 -0.341653
6.70420 12.99671 0.50782 0.505830 0.232871 0.548449
0.31597 0.05412 6.58954 1.252137 -1.145511 -2.356285
6.85367 1.17108 11.73152 0.403967 0.989521 -1.870380
6.53661 7.33782 4.68353 1.887158 -0.830606 -0.761706
1.92180 3.01130 8.27685 2.870007 4.506374 3.015164
15.23207 15.33381 3.05902 -1.273640 -2.391536 -1.065916
10.08979 14.70351 7.04266 1.618448 0.726240 -0.895168
15.24224 2.26898 9.26900 -1.269173 -2.542221 -2.206291
1.62980 14.83834 8.07796 -1.194382 1.397397 -2.044153
0.86105 4.11819 12.54948 1.981727 -0.656325 -0.748900
15.55437 5.18968 1.23575 0.860210 0.807314 -0.666681
2.08932 10.09236 1.79566 0.623986 2.111126 1.151678
15.45640 5.23821 4.33635 -0.722369 2.441856 -0.628183
4.42363 8.04448 3.54623 -0.919445 2.840955 0.131958
14.77969 6.04935 6.95842 -2.616410 -0.593467 -0.427167
2.94699 7.24430 11.88042 1.260048 0.846494 2.801914
15.55343 9.79136 12.91946 1.190277 -1.324573 -0.075699
1.14956 12.44698 4.65168 -0.099244 -0.747163 -0.962351
15.95167 9.77798 4.06525 0.389058 0.697060 0.128658
1.89721 9.80561 6.39172 -3.399222 3.793220 2.166256
1.20048 0.46067 10.66116 0.418953 0.426681 -1.761204
3.17532 15.90551 1.84414 1.145281 -1.179416 -2.162275
6.74358 2.68367 0.20114 -0.998138 3.395944 1.593120
7.71958 3.18645 2.76504 4.785730 -1.943979 0.418314
7.56573 0.94902 5.12998 1.157605 -3.466976 1.363483
3.55876 14.18737 9.98571 0.073283 -0.561705 1.289555
4.35126 1.06584 11.17345 1.094580 -1.194498 -1.129207
4.30041 4.96897 0.73629 2.291057 1.353449 -4.198825
5.66990 2.75205 6.21040 0.151368 0.495646 -2.228985
11.10987 9.13256 1.85583 -0.867987 3.028709 -1.512506
12.09320 10.22440 9.90721 -4.208061 0.956307 -2.843598
4.58456 5.37337 10.40734 -1.693852 -3.473966 1.709239
3.80290 11.82310 12.12261 0.681474 2.144877 2.904479
7.90516 10.77843 1.70336 2.438150 -0.877976 -0.686367
5.83292 10.74624 3.85840 -0.383566 1.191599 1.254421
5.56359 13.97746 4.21042 -0.583890 -1.098503 -2.039711
4.69236 7.41272 6.37482 0.288680 -1.126071 -3.442620
6.31416 9.51884 12.55362 -0.434933 2.526999 0.963339
6.22798 8.91813 10.23869 0.751453 -0.742546 1.301169
4.80569 14.46438 13.06648 0.069543 -2.336399 -0.559193
9.56904 1.09358 1.80595 -1.567088 -2.249077 2.416437
12.26733 1.66842 12.95870 -3.351483 -0.328493 -3.671963
9.17864 0.13930 12.55746 1.840753 -0.733662 2.480843
10.75428 15.18927 3.55166 -1.772448 1.213868 0.948486
10.07067 3.70166 6.10042 -0.288942 -1.115114 0.347982
12.29425 14.55130 8.97325 -0.107269 1.326180 -3.100315
13.79426 11.88800 9.69094 0.825456 1.179535 1.346786
11.77162 3.95761 10.71465 0.720797 0.606793 -4.635664
11.50883 6.52549 12.42133 1.837996 -0.171736 -0.816266
14.09794 9.51407 1.92586 -1.203180 0.074598 -2.502426
8.68080 4.99235 4.70428 3.794395 -0.166349 0.834316
13.36766 6.67722 2.53652 1.876124 -0.213451 -2.198568
12.51512 5.06013 7.53391 0.095214 1.870205 -0.762243
0.99835 8.34984 8.62125 1.665969 -0.872856 -1.002502
10.22890 6.24813 9.37533 1.139620 -2.567425 -0.544928
14.63835 6.93468 12.68027 -1.288172 -0.697985 0.927066
10.06396 8.55661 10.54900 1.144113 -0.071846 -0.328655
15.54364 13.08745 0.63314 0.561107 0.410240 -1.099259
11.00530 11.49422 2.80990 -1.161871 0.340254 -3.184940
14.67233 13.98457 6.82028 0.972902 -1.693743 2.361760
0.49280 5.27634 11.65368 0.243258 1.670313 -1.403694
1.42808 9.10773 0.93344 -2.895373 -3.182905 -2.896069
0.00782 3.87228 0.20062 -1.060594 0.661084 3.475309
14.09474 6.57065 4.04717 1.897605 -1.511453 -1.789814
4.49071 2.00607 5.02642 -0.253768 -0.338776 1.734314
5.69829 3.15841 9.33211 2.449549 -1.562833 2.274276
6.85911 1.42381 10.50326 -0.115362 -1.248146 4.192103
9.13015 5.44231 10.14599 -0.587454 -0.438608 -0.301346
11.07844 1.27828 11.83762 1.573765 1.592697 1.212368
4.97370 10.14869 0.04087 1.389874 0.411992 -1.004971
2.39172 10.02202 3.26605 2.481178 -0.522177 2.143275
0.60213 8.53226 3.37153 0.353234 -1.041985 -0.662354
5.75501 3.64909 4.75892 -0.161103 3.447456 2.178411
0.34344 9.75355 5.65576 0.401815 -0.611559 0.537123
4.84625 6.89139 2.66474 -0.491597 -0.501941 -2.102599
4.07215 15.90941 6.05736 0.189729 -1.701366 0.369017
5.30717 4.81218 7.92418 2.127172 2.264589 -2.224864
3.08105 10.32556 5.54515 0.964561 0.223341 0.134496
3.83780 7.83566 5.05899 0.542016 0.658520 -0.851314
1.00394 4.32670 9.11916 -0.006721 -0.489407 -0.192576
4.57924 6.88391 10.34921 -0.411755 1.066941 0.633752
2.37008 8.84806 12.71319 -0.108362 -2.226231 -1.910940
5.85031 13.80970 5.64173 0.927206 -0.253219 4.050325
4.92582 14.96665 11.51476 1.658925 1.660331 -0.575774
0.47519 11.33596 3.59052 -0.949409 0.438511 2.370208
15.02783 0.72506 3.74353 -0.067396 -0.924981 2.698487
7.47611 15.52041 1.35675 0.081544 -0.173151 -2.409843
2.04522 13.78536 9.20833 1.284879 -0.799294 1.311933
6.32890 7.40970 6.05721 -1.705373 0.210760 0.872194
1.42673 0.30295 8.66871 1.912339 -0.526400 1.640069
3.86681 10.49884 11.54040 0.098075 -2.722352 -1.940356
3.47046 13.31707 12.27934 -1.312194 3.489352 -0.797583
15.97037 3.28333 3.74547 0.014765 -0.315816 0.048572
15.70899 0.31844 10.17740 -1.151692 1.189727 0.553116
7.88391 3.78086 0.39074 1.059075 0.005756 -0.680464
13.56685 1.94077 0.02958 1.610344 1.279694 2.403324
8.70601 5.99439 7.82238 0.587196 -0.857895 0.590137
10.13806 6.36685 11.82866 -1.063758 -1.474100 1.411313
3.50613 4.69995 1.92010 -3.644731 -1.552878 4.516563
7.24905 2.38437 4.71009 0.729129 -0.181896 -1.869452
2.94002 5.42178 5.90283 0.517004 0.410629 0.959306
12.18307 11.30339 3.74493 0.307947 -0.168808 1.761824
8.42384 4.03758 6.25313 -0.154830 1.350463 -1.469576
10.25185 7.31901 8.12659 1.592181 1.820082 -1.687279
11.19870 15.40636 8.17917 -1.190178 -0.318754 -0.408703
9.01013 3.64549 3.75992 -1.264922 1.231850 -2.136150
12.70300 6.61862 13.36253 1.814567 1.785649 1.303720
4.89629 9.71639 3.00503 1.139579 -1.563865 1.532510
8.49562 11.21566 13.10004 -0.445242 -0.627789 2.385828
5.55379 4.19144 0.18638 0.683337 -2.201634 -1.126753
7.16840 11.40356 3.04379 -0.617673 -1.187345 -0.154599
8.88962 6.54892 1.55739 2.126448 -1.167567 1.139665
13.60183 9.87411 9.87522 0.622402 -0.224602 -1.018787
7.61053 8.88748 9.71321 2.603336 -1.099154 -2.629791
12.17670 8.06662 2.24293 -1.214292 -0.573428 2.238721
11.50358 7.67771 10.26149 -1.887090 0.390920 0.664490
8.23741 0.54856 8.61475 -0.227534 0.807324 -0.289826
9.84677 9.79512 9.66343 2.170344 2.161100 -1.026704
3.64344 12.45767 0.67545 -2.844378 -5.122532 3.121235
8.04293 1.79596 1.66416 -0.642193 1.577765 2.992701
12.47372 10.05877 1.18252 0.760601 -1.597032 1.392424
6.57012 4.14703 2.77213 -2.133568 2.065966 -0.884559
7.85053 15.35715 13.33546 -0.204692 1.148189 1.880166
4.74590 9.05111 10.29079 -2.023821 1.076537 -1.436643
12.24952 13.06275 9.16506 0.010448 -3.650128 -0.019470
3.29444 0.51045 12.15572 -1.271490 -0.248688 1.436559
1.22430 15.05484 0.75069 1.389068 -0.354582 2.089518
5.75626 13.04356 13.10903 -0.370588 0.041470 -0.885861
9.60101 15.41323 2.42341 0.393479 0.555584 0.964706
10.52484 1.93957 2.61254 1.787763 1.069684 1.906282
0.79121 1.19497 2.13850 2.031014 -1.611284 1.473107
10.09913 0.89555 0.36295 -0.552236 -1.593261 -5.941837
13.26897 14.48558 6.58853 -2.167685 0.886439 0.256987
10.60254 4.99815 5.39401 -1.207161 0.954248 -1.348618
13.86919 2.62491 5.29168 -1.063735 -0.964091 -0.399489
10.57215 2.30077 5.58836 -1.065544 -2.096931 0.218772
12.23410 15.27699 3.22660 1.784357 -0.470905 0.136053
14.06946 2.34863 10.30111 0.200087 2.090823 1.685748
1.82002 15.69359 3.64435 1.907628 -2.695244 0.629286
12.14247 3.78731 12.17812 -0.453713 -0.971064 2.452324
11.95763 8.63192 7.47854 0.323234 -4.141542 0.064361
13.97016 5.77779 11.63794 1.002001 1.889122 -2.025849
0.30266 5.24044 2.70795 -0.480519 1.449720 1.255767
14.35267 7.94847 1.57708 -0.955613 -1.501330 1.216187
14.64117 8.57454 12.24394 0.943253 -1.146626 0.860474
14.00728 5.25435 1.59140 -0.571365 0.408153 0.748055
15.49714 6.99932 5.96330 1.651777 0.425518 -0.315953
11.90557 6.05671 2.40706 -0.913653 -1.454641 0.788053
14.37382 9.82600 3.47362 -0.003840 0.655280 0.464848
14.09671 6.48990 10.20801 -1.438101 -2.188512 0.792504
8.99426 13.73398 7.49444 -0.961346 -0.896977 0.770672
2.20321 8.65580 7.59863 -0.897418 -0.752977 -1.420574
13.52764 5.17821 5.60723 -0.769623 0.515869 3.927802
15.78141 6.52137 0.17679 -0.809307 -0.384064 -0.731709
9.22734 8.64936 11.78214 -1.624993 -0.240836 3.975948
0.12475 9.38678 9.23059 -2.532346 1.306064 0.739245
8.55188 14.17221 11.72294 -1.115317 0.032824 -0.641327
15.22827 10.19162 0.77208 -1.816363 -0.036901 0.977035
0.42873 13.00138 1.89305 1.136569 0.161059 0.718580
7.92412 0.45117 7.38793 0.111991 -0.561448 -1.419597
9.80054 11.81139 6.33450 0.060481 0.413814 -0.318694
0.51280 2.50600 7.91687 -2.980605 -2.494752 0.021135
7.14669 10.60421 0.24100 1.348312 -1.257873 -1.970858
1.34372 11.04903 7.52186 1.042829 -0.592339 -1.396018
15.85571 13.60950 5.82579 0.611939 -0.932818 -1.438303
14.12941 12.51375 0.56479 -1.915501 -0.486103 -0.407957
15.10496 11.41597 10.58429 -3.246050 0.391723 -0.116154
13.48701 15.08992 9.79690 2.211634 1.440532 0.508290
1.70755 12.20314 11.74799 -1.069792 -0.346604 -0.568303
1.67805 11.15638 10.18626 0.356970 -0.260313 0.086901
16.00707 11.51713 10.87320 2.053643 0.703737 0.095634
10.24795 14.65064 12.86911 0.338552 0.181594 -0.176590
9.28999 13.38021 13.50328 -0.129174 -0.135138 0.056647
10.21347 13.07378 11.96139 0.193777 0.022521 0.263187
8.36875 15.77715 10.33400 -0.299862 -0.374171 -0.148504
9.22390 1.32241 10.37922 0.184297 0.005350 0.122300
10.13590 15.81927 10.39625 0.332565 -0.201370 -0.033118
5.77046 9.71887 6.15853 0.130715 0.216544 -0.170180
6.69371 11.26742 6.17844 -0.019578 0.232319 -0.017644
4.83786 11.19997 5.94742 -0.612526 0.436270 0.425900
5.75969 5.82415 12.13130 0.517542 -0.208182 -0.233244
6.87212 5.19814 10.63491 -0.153812 0.653057 0.880785
7.25439 4.96011 12.44080 0.162763 -0.067604 -0.460274
8.08025 8.02391 0.05761 -0.041172 0.094825 -0.081404
7.23062 6.36282 0.18488 -0.046297 0.194124 0.583949
8.73440 6.47422 13.02587 0.506734 0.027991 0.280468
12.17518 11.31915 7.40221 0.041759 0.008684 0.263179
11.07429 9.97013 7.90331 -0.250183 0.524534 0.018935
10.57212 11.61444 8.26045 0.677526 -0.023156 0.189681
13.86786 0.62401 11.60352 0.022337 -0.321024 -0.315980
13.47414 15.47576 13.07620 -0.280256 0.882643 -1.141605
12.41524 15.42241 11.60726 0.295814 0.490592 0.128325
1.53616 15.74731 12.54233 -0.564491 0.112604 0.071019
0.12664 0.55917 13.47960 0.363588 -0.139111 -0.104503
1.89566 0.84141 0.09426 0.013290 0.493673 0.140056
5.51859 13.09916 8.93863 -0.424204 -0.133129 0.134941
5.35084 12.76943 10.62405 -0.190724 -0.390117 -0.574428
4.31219 11.79582 9.33525 0.165931 0.414951 0.306227
9.05433 7.48191 3.46920 0.070886 -0.193598 0.215565
9.72981 7.15096 5.11207 0.088623 0.118739 0.051017
10.56751 6.38863 3.68225 -0.160243 -0.063785 -0.020222
3.73643 3.66490 6.16912 -0.060250 0.103863 -0.523891
3.65184 3.88931 4.40510 -0.014909 -0.309564 -0.219682
2.56385 2.74054 5.27885 0.081450 -0.017900 -0.128028
11.29403 13.25434 0.96473 -0.173974 0.444326 0.038515
12.07834 11.73004 0.64843 0.377834 0.166427 0.078860
10.27422 11.82788 0.38877 0.757781 0.297195 0.736655
3.57971 8.84565 0.92856 0.057129 0.130951 0.160028
4.39803 8.24637 13.20595 0.199540 -0.371425 0.003240
5.30671 8.43247 1.10465 -0.118226 -0.244621 -0.167783
13.64652 0.28060 1.62048 -0.045773 -0.622519 -0.169639
14.88861 15.42150 0.72954 0.234071 -0.013833 -0.441990
13.56309 14.44542 1.42647 -0.339447 -0.182501 0.025208
5.94279 0.77131 1.63123 0.057858 -0.482041 -0.342572
4.52069 1.74664 0.78099 0.786775 -0.230071 0.230940
5.63692 2.52208 1.99041 -0.472140 -0.413304 -0.267354
0.89221 4.76528 6.44308 -0.620098 -0.144102 -0.395019
15.08582 4.20245 6.67794 -0.083982 -0.127897 0.179416
0.21273 3.23065 5.90209 -0.035484 -0.179206 -0.412954
13.97717 3.42974 3.24724 0.228323 -0.128653 -0.269649
15.14197 2.65309 1.98162 -0.144124 -0.234274 0.204824
14.66556 1.52484 3.40553 -1.359818 1.273432 -0.655481
1.66255 5.99234 8.13360 -0.146532 -0.046844 0.522198
0.44798 6.21970 9.57370 0.275849 -0.225368 -0.175980
2.16610 5.86742 9.87391 0.100420 -0.168317 -0.075393
1.19648 0.65352 4.41550 -0.071453 2.880529 2.873945
1.15626 1.21385 5.03633 0.051488 0.089734 -1.585535
0.17993 15.83747 5.44357 -0.608150 0.625058 1.012078
5.02707 6.54194 8.14165 0.093262 -0.176542 0.705638
4.18125 8.08748 8.53206 -0.149188 0.346904 0.523936
3.27395 6.59320 7.70594 0.176086 0.048243 0.601100
2.58274 9.19023 10.64436 -0.409490 -0.790965 -0.366757
2.69719 7.87895 9.51446 -0.050220 -0.759641 -0.203279
1.14389 8.06515 10.70284 -0.070115 -0.042752 -0.190692
5.11805 16.00815 9.04002 0.130013 -0.099744 -0.074914
3.31520 0.44618 8.92137 -0.023946 -0.140447 0.166241
4.54739 1.61743 8.69435 0.376273 0.128586 -0.058551
4.61714 0.69367 3.16771 0.587399 0.298016 0.491900
3.95033 2.28642 2.64104 -0.352700 -0.047361 -0.077389
3.08574 1.26287 3.85034 0.276430 0.117367 -0.763124
13.14775 2.21136 8.02006 -0.476228 0.289972 -0.127326
14.33389 1.57308 6.86196 -0.081481 0.117882 0.601056
13.83249 0.68059 8.33787 -0.129235 -0.514418 0.026589
2.53616 2.23196 12.73172 0.054658 -1.416483 0.981606
2.46410 3.02815 11.19425 0.171006 0.093277 -0.063212
3.25383 3.86854 12.56254 -0.319096 -0.143400 -0.134394
11.38199 9.83912 5.87418 0.138806 -0.163720 0.237469
12.14658 8.25639 5.45208 -0.173513 -0.059453 -0.230028
10.38005 8.46488 6.10596 0.727150 0.147200 -0.327155
15.53047 14.05674 9.26158 0.142586 -0.028344 0.266242
14.38364 14.57555 9.72321 -1.920061 1.134055 0.181437
15.95537 12.62640 8.39420 -0.314702 -0.036319 0.000158
15.44371 13.17997 11.80995 -0.068735 -0.173014 -0.149160
15.75876 14.78232 12.45544 -0.440953 -0.151539 0.033014
1.07845 13.69761 12.34218 0.164369 -0.078924 -0.017918
11.57169 11.97301 11.55469 1.150838 -0.303722 -0.316059
12.82488 13.11938 11.45127 0.147620 -0.838577 0.211526
13.25709 11.51401 12.20149 -0.194120 0.037961 0.167351
6.41779 11.01071 10.21878 -0.132235 -0.024375 0.406614
6.59649 11.79404 11.83259 0.071564 0.062176 -0.258703
7.93022 10.79735 11.09117 -0.077905 0.031371 0.130751
6.88068 13.96612 0.99803 0.213473 0.551279 -0.296170
6.35760 12.41300 1.37006 -0.231182 -0.139612 -0.374370
7.67421 12.72180 0.06776 -0.215298 -0.078061 0.213748
15.46496 0.59769 6.97352 -0.180525 -0.786295 0.129817
0.43344 14.83165 6.15390 -0.255696 0.070260 0.623564
1.17268 0.77017 6.48492 -0.720551 -1.085132 0.740838
7.60235 2.02073 12.53926 -0.577041 -0.710588 -0.959663
5.04757 2.08563 12.06563 -0.102010 0.207104 -0.766409
6.52643 0.35617 12.50337 0.346484 0.761407 -1.594074
6.88440 8.27883 4.20078 -0.299149 0.156595 0.252199
7.45067 6.71509 4.50604 -0.276825 0.291224 0.115833
5.83597 6.72069 4.07101 0.164020 0.162943 0.484136
-----------------------------------------------------------------------------------
total drift: -0.005975 -0.068094 -0.030972
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1765.5909178584 eV
energy without entropy= -1765.2072415632 energy(sigma->0) = -1765.46302576
d Force = 0.1057542E+02[ 0.720E+01, 0.140E+02] d Energy = 0.1053998E+02 0.354E-01
d Force = 0.8705242E+02[ 0.735E+02, 0.101E+03] d Ewald = 0.8714091E+02-0.885E-01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.15E-01
Prediction of Wavefunctions ALPHA= 1.038 BETA=-0.282
Iteration 11( 1) number of electron 1185.0000095 magnetization
Iteration 11( 2) number of electron 1185.0000103 magnetization
Iteration 11( 3) number of electron 1184.9999957 magnetization
Iteration 11( 4) number of electron 1185.0000119 magnetization
Iteration 11( 5) number of electron 1185.0000102 magnetization
Iteration 11( 6) number of electron 1185.0000050 magnetization
Iteration 11( 7) number of electron 1185.0000108 magnetization
Iteration 11( 8) number of electron 1185.0000088 magnetization
Iteration 11( 9) number of electron 1185.0000086 magnetization
Iteration 11( 10) number of electron 1185.0000102 magnetization
Iteration 11( 11) number of electron 1185.0000086 magnetization
Iteration 11( 12) number of electron 1185.0000088 magnetization
Iteration 11( 13) number of electron 1185.0000087 magnetization
Iteration 11( 14) number of electron 1185.0000091 magnetization
Iteration 11( 15) number of electron 1185.0000083 magnetization
Iteration 11( 16) number of electron 1185.0000093 magnetization
Iteration 11( 17) number of electron 1185.0000089 magnetization
Iteration 11( 18) number of electron 1185.0000090 magnetization
Iteration 11( 19) number of electron 1185.0000089 magnetization
Iteration 11( 20) number of electron 1185.0000089 magnetization
Iteration 11( 21) number of electron 1185.0000089 magnetization
Iteration 11( 22) number of electron 1185.0000089 magnetization
Iteration 11( 23) number of electron 1185.0000089 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 59.5180328 66.8471454 40.5908380 -4.2658981 12.5947705 -14.8991121
in kB 27.2833953 30.6431011 18.6070646 -1.9555113 5.7735124 -6.8298353
external PRESSURE = 25.5111870 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.76 kB
total pressure = 32.27 kB
Total+kin. 32.790 37.439 26.587 -2.155 6.754 -6.343
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.29961 0.16004 2.62441 -2.534648 1.509988 -1.626433
3.46941 3.80675 8.75364 1.424234 -0.265243 -0.058666
11.02263 3.64281 8.92009 0.754436 -0.781988 3.096427
4.97963 3.89133 8.67357 -2.792070 -1.594748 -0.539019
11.32010 7.36015 7.39273 2.784754 -1.209255 1.278424
3.76451 5.93082 12.89679 -0.773413 1.202977 -1.835069
1.12489 10.18675 12.11344 -0.335814 0.573778 0.052875
3.17833 0.58186 6.20336 -0.786038 1.223569 0.485889
10.41608 14.96110 5.30958 -0.371472 0.138584 -0.227916
3.01444 11.47621 1.12605 1.103655 3.113649 -0.873842
10.87875 3.89012 7.69847 0.804251 -0.172553 0.091138
9.44572 9.90858 1.88698 2.277256 -0.088996 1.667408
9.73893 5.74905 1.64721 -1.431996 -0.131136 -0.993937
7.29236 6.96685 11.92777 -0.584516 1.910638 0.639093
5.34544 14.32101 2.61270 -1.052944 1.018194 -2.215903
5.03375 14.53689 1.35562 -2.190346 2.065823 -0.142717
12.42381 5.23408 9.49801 -0.669190 1.239287 -0.586594
12.74583 2.77509 5.48682 -0.358766 0.786295 0.473186
1.40893 11.23216 11.25163 1.802457 -1.279900 1.405079
9.54763 13.75675 12.50000 0.360818 0.202942 -0.094314
9.21773 0.28449 10.72573 0.152119 0.182171 -0.009312
5.81707 10.76260 5.77529 1.211292 -0.602211 -1.487205
6.84072 5.67718 11.66989 -0.376119 -1.403989 -0.958434
7.82575 7.06565 13.24672 -0.765143 0.056533 -0.485649
11.45326 10.95114 8.14410 0.127324 1.535558 1.001063
13.12499 0.02935 12.15712 0.086337 -0.735425 0.326331
1.13424 0.08002 13.53577 -0.394246 0.677462 -0.538331
4.75142 12.76241 9.67489 0.167690 0.817919 -0.402093
9.60454 6.78542 4.10001 -2.005189 -0.433173 1.333642
3.60116 3.09606 5.16529 -0.999348 0.870113 0.602409
11.14766 12.20337 1.00267 -0.620370 1.432227 0.892668
4.56395 8.87940 0.44032 0.140212 -0.849270 0.570210
14.18845 15.32201 1.55295 0.048489 0.346308 -0.394535
5.53829 1.69502 1.20811 0.516199 0.738164 -1.135007
15.99035 4.28718 6.03222 1.239450 1.569883 -0.796593
14.99726 3.06300 2.99805 -1.492163 -0.455215 -0.927405
1.34252 5.65846 9.17454 -0.396999 -0.251507 -0.479495
4.17289 7.19177 7.94192 0.658233 0.144693 1.703364
2.20047 8.14729 10.44659 0.145866 -0.119511 -0.657823
4.32725 0.72118 9.26436 0.395044 0.110838 1.382608
3.71453 1.27546 2.94515 -0.190007 -0.288198 -0.007291
14.05987 1.65029 7.91569 -0.190478 -0.198567 0.724751
2.42926 3.17520 12.28633 -1.243457 0.333582 0.315030
11.48037 8.76710 6.15001 -0.740204 0.941126 -2.324213
15.10550 13.30164 8.55147 -0.428974 -2.052316 -1.086876
0.00127 13.71514 12.54839 0.063820 0.238181 0.311336
12.69337 11.98837 11.39192 -0.164827 0.206420 -0.245116
6.84567 10.90050 11.22924 0.488404 -0.658485 0.312082
6.71812 13.00365 0.51686 -0.709463 -0.434792 0.040737
0.30836 0.03571 6.55211 1.624113 0.470272 -0.687033
6.86076 1.17591 11.74040 0.219613 0.950345 -2.538882
6.55543 7.32889 4.68433 -0.077782 -0.034064 -0.496406
1.92742 3.02999 8.28796 1.387886 3.829972 2.572508
15.22412 15.33705 3.05873 -1.134175 -3.106163 -1.451071
10.09267 14.70542 7.04400 1.264084 0.501162 -0.962994
15.23110 2.25753 9.25751 -1.343398 -2.422327 -1.946700
1.62940 14.83935 8.07533 -0.916820 0.680136 -1.984951
0.86675 4.11469 12.55300 1.356197 0.170845 -1.173073
15.56277 5.19345 1.23146 0.546352 0.832773 -0.331652
2.08625 10.09231 1.79740 0.241286 1.547441 0.872906
15.45741 5.24403 4.33525 -0.641655 2.440157 -0.851926
4.41848 8.05127 3.54883 -0.731709 2.665860 -0.540485
14.76942 6.04785 6.95667 -2.439176 -0.233004 -0.804670
2.95036 7.25301 11.89157 0.861718 1.173755 2.101291
15.55467 9.78678 12.92308 1.352521 -1.270224 -0.008750
1.14881 12.44164 4.64598 0.030516 -0.427242 -0.654022
15.95112 9.77862 4.06812 0.389322 0.411458 0.004070
1.88379 9.82874 6.40482 -3.064349 3.425529 1.714346
1.20343 0.46146 10.65183 0.126863 0.395654 -1.908818
3.18004 15.90063 1.83462 1.257350 -1.024583 -1.663173
6.74267 2.70131 0.21199 -1.151211 3.628588 1.605120
7.73270 3.18672 2.76417 4.181062 -1.785199 0.479484
7.57075 0.93555 5.13639 1.108138 -3.165731 1.357317
3.55657 14.18531 9.99343 0.102332 -0.580775 1.209136
4.35543 1.05715 11.16962 1.135167 -0.845183 -0.663695
4.30845 4.96897 0.73231 0.680204 1.315314 -2.593972
5.66926 2.75358 6.20389 0.259467 0.594511 -2.358610
11.11770 9.14037 1.84893 -0.451345 2.627617 -1.376918
12.07346 10.21990 9.89524 -3.660015 1.035964 -2.851920
4.57709 5.35633 10.41507 -1.690723 -2.304689 1.559707
3.80666 11.83241 12.13706 0.836301 0.746554 2.281645
7.90574 10.77941 1.70322 3.312063 -1.389710 -0.845334
5.82837 10.75233 3.85996 -0.400365 1.456645 1.611203
5.56061 13.97347 4.20209 0.025325 -1.681843 1.104535
4.68590 7.40669 6.35829 0.569531 -1.431753 -2.674070
6.31145 9.53089 12.56686 -0.434521 2.333510 0.675063
6.23281 8.91331 10.24191 1.060190 -0.949773 1.381239
4.80038 14.44860 13.04104 0.006069 -1.799050 -0.183425
9.56350 1.08604 1.82267 -0.791340 -1.977281 1.349946
12.26416 1.66623 12.94781 -2.688726 0.088884 -3.388887
9.19131 0.13468 12.56751 1.542621 -0.833013 2.202353
10.74290 15.19525 3.54890 -0.312824 1.107497 1.462889
10.06815 3.69249 6.09532 0.136919 -0.817424 0.652075
12.28443 14.55464 8.95602 1.317914 1.155638 -2.367017
13.80192 11.89255 9.70051 0.461248 1.085059 1.082830
11.77747 3.96496 10.69648 1.208564 0.025745 -2.102654
11.51375 6.52367 12.41528 2.480922 -0.237599 -0.401098
14.09744 9.51197 1.92300 -1.259369 0.247980 -2.217717
8.69849 4.98215 4.71125 3.737479 0.435455 0.744445
13.37257 6.67331 2.52385 1.750633 -0.243228 -2.188005
12.51811 5.05894 7.53354 0.148171 2.017074 -0.986729
1.00721 8.35267 8.61224 0.875723 -0.288180 -0.412358
10.22669 6.24819 9.37325 0.541515 -2.794010 -0.596989
14.63242 6.93150 12.68653 -1.370379 -0.642115 0.884937
10.06418 8.55565 10.55212 0.533323 0.297374 -0.279140
15.54620 13.09000 0.63821 -0.380949 0.208095 -1.831527
10.99925 11.49588 2.79453 -0.247457 0.090403 -2.308923
14.67758 13.97771 6.82313 0.046162 -1.334184 2.243728
0.49490 5.28894 11.64907 0.456710 0.913882 -0.826142
1.41783 9.10218 0.92561 -2.465305 -2.467887 -2.313383
0.01243 3.88934 0.21389 -0.839170 0.449707 3.099333
14.10781 6.56571 4.01577 1.949102 -1.670224 -1.157229
4.48825 2.01236 5.04840 -0.417624 -0.383761 1.699185
5.71186 3.15052 9.35006 1.067876 -0.282063 1.129742
6.85574 1.43016 10.49515 -0.042377 -1.359228 4.630740
9.11765 5.43637 10.14346 -0.199736 -0.154909 -0.380515
11.09871 1.30238 11.83360 1.166022 1.272572 0.879414
4.98894 10.14540 0.03395 1.096074 -0.079327 -0.850303
2.42020 10.01390 3.26422 2.328993 -0.424781 1.921916
0.59828 8.52861 3.36813 0.355664 -0.844094 -0.601367
5.74913 3.68217 4.77510 0.081981 3.271055 2.169326
0.35431 9.74831 5.64768 0.249341 -0.655992 0.650383
4.83937 6.90053 2.65121 -0.589734 -0.237651 -1.851717
4.06613 15.90332 6.06316 1.182793 -2.471557 0.204905
5.32029 4.81757 7.91948 1.670813 1.263980 -1.454399
3.07977 10.32671 5.55942 1.012494 0.197612 0.033903
3.85739 7.83297 5.04908 0.022096 0.778477 -0.823805
1.00582 4.30758 9.11264 0.003909 0.618635 0.000278
4.57762 6.89392 10.36215 -0.427931 -0.199380 0.708855
2.36163 8.83651 12.69974 -0.042167 -2.179155 -1.904853
5.86246 13.80560 5.68895 0.271734 0.219612 0.667098
4.95118 14.98017 11.50494 1.368169 1.638906 -0.512870
0.45166 11.34127 3.62003 -0.768596 0.307117 1.888008
15.02549 0.69626 3.75460 -1.733267 3.351558 1.653037
7.47404 15.51534 1.33397 0.353093 0.002212 -2.484101
2.05660 13.78324 9.21653 1.143059 -0.575554 1.126593
6.31701 7.41211 6.06297 -1.482075 0.173537 0.646641
1.46250 0.28721 8.68302 1.464707 -0.129483 1.793063
3.86495 10.49682 11.53103 0.091631 -1.439907 -1.422906
3.45418 13.32650 12.26768 -1.152751 3.437612 -0.581521
15.96765 3.28273 3.74106 -0.140384 -0.076034 -0.150649
15.69180 0.32951 10.19616 -0.632794 1.186393 0.406585
7.90002 3.77908 0.38548 0.883142 -0.161867 -0.785407
13.55736 1.94772 0.03903 1.375554 1.024763 2.241426
8.71534 5.99004 7.82549 0.580542 -0.927791 0.777718
10.13933 6.34632 11.85971 -1.489338 -1.428419 1.062930
3.48632 4.68957 1.93672 -2.307497 -1.074631 2.469814
7.25139 2.36913 4.69629 0.656675 -0.248078 -1.833327
2.94605 5.42531 5.91168 0.553373 0.436455 0.915825
12.18523 11.30228 3.75726 -0.647179 -0.014616 0.940292
8.42521 4.05733 6.24527 -0.149327 1.109056 -1.445549
10.26922 7.31507 8.10944 0.270560 1.983196 -0.333987
11.19798 15.38867 8.17802 -1.757742 0.255858 -0.760943
9.00542 3.67299 3.73338 -0.894720 0.971486 -1.866656
12.70750 6.63446 13.36892 1.721176 1.737559 0.950321
4.91113 9.70951 3.02930 0.878638 -1.778379 1.185986
8.49029 11.20983 13.12484 -0.366211 -0.609817 2.359790
5.54152 4.17748 0.17677 0.960369 -2.217875 -1.145377
7.15912 11.38251 3.03917 -0.342899 -1.045006 -0.324207
8.89832 6.55004 1.56761 1.734473 -0.862049 1.048429
13.59300 9.87478 9.86480 0.331882 -0.081434 -0.931643
7.60861 8.87849 9.69147 2.483413 -1.020178 -2.539857
12.15475 8.05088 2.26775 -1.270409 -0.395318 2.058635
11.48605 7.69392 10.26465 -1.491717 0.013241 0.576910
8.23643 0.55508 8.61291 -0.364232 0.783816 -0.869277
9.86071 9.80695 9.66900 2.314814 1.929486 -0.829003
3.63472 12.44177 0.69881 -1.920790 -3.550539 2.239204
8.04873 1.80521 1.68938 -0.644430 1.381001 2.869903
12.48028 10.05556 1.18446 0.704138 -1.561941 1.392557
6.57977 4.14986 2.76573 -2.115112 1.846024 -0.881382
7.85225 15.36365 13.35254 -0.286115 1.147709 1.910206
4.75204 9.05574 10.27205 -2.155289 1.196460 -1.415685
12.25691 13.07049 9.16386 0.018703 -3.926436 0.082923
3.28140 0.52296 12.16380 -0.696156 -0.292383 1.130213
1.23545 15.05991 0.77091 1.310693 0.166010 1.587033
5.74984 13.05999 13.10350 0.016156 -0.451271 -0.611949
9.61790 15.41813 2.43439 -0.336817 0.597932 0.314836
10.53351 1.94088 2.62061 1.468923 0.696308 1.517796
0.80268 1.19726 2.14965 1.719479 -1.369480 0.922931
10.08501 0.88246 0.34062 -0.942680 -1.314415 -4.447664
13.25907 14.48752 6.59569 -1.397536 0.601520 0.465947
10.59417 5.00293 5.38643 -1.352598 0.472283 -1.152092
13.85756 2.61040 5.28787 0.207696 -1.079189 -0.547124
10.56558 2.28717 5.59527 -1.130301 -1.987381 0.234556
12.24078 15.27682 3.23206 1.014415 -0.518165 0.312448
14.07427 2.36949 10.31403 0.380478 2.052141 1.406806
1.81481 15.67962 3.63905 1.218016 -2.000155 -0.502566
12.13884 3.77149 12.21105 -0.903876 -0.542268 0.233337
11.95657 8.59250 7.47579 0.356365 -2.727949 -0.255162
13.98314 5.79578 11.61150 0.783968 1.636340 -1.530289
0.28959 5.25778 2.70819 -0.266529 1.348900 1.319369
14.35023 7.95254 1.59370 -1.011910 -1.817900 1.016290
14.66256 8.56292 12.25958 0.764101 -1.059653 0.613696
14.01340 5.25992 1.59481 -0.616587 0.386229 0.571463
15.51318 7.00501 5.96777 1.287796 0.042355 0.001945
11.90134 6.05199 2.42195 -0.792525 -1.358164 0.684813
14.38424 9.82858 3.46896 -0.210191 0.662285 0.407164
14.09098 6.47632 10.22174 -1.482738 -2.024893 0.301318
8.99294 13.73320 7.49918 -0.753973 -0.763124 0.672121
2.18160 8.65631 7.58374 -0.427598 -0.870383 -1.568260
13.51434 5.17722 5.63504 -0.688171 0.575765 4.099689
15.76877 6.51198 0.16488 -0.632341 -0.266632 -0.523777
9.23059 8.66152 11.78790 -1.550679 -0.295762 3.867045
0.11484 9.38867 9.22736 -2.102547 0.729874 0.449264
8.54844 14.16785 11.71832 -0.431449 -0.153528 -0.170343
15.21647 10.17103 0.77170 -1.723827 0.230449 0.996672
0.42040 12.99949 1.88191 1.669997 0.060770 1.455725
7.92437 0.44614 7.37286 0.267194 -0.537139 -0.871167
9.80009 11.81625 6.33151 0.053144 0.461287 -0.282724
0.49484 2.50563 7.91942 -1.912574 -2.321879 0.298250
7.15749 10.58919 0.22663 1.453450 -1.194000 -1.632414
1.35898 11.03792 7.50389 0.831081 -0.127728 -0.990941
15.84864 13.59823 5.82751 0.697219 -1.097916 -1.717898
14.12053 12.52247 0.56003 -1.502700 -0.376691 -0.397381
15.11003 11.43311 10.58566 -4.248105 0.265743 -0.008095
13.47851 15.09922 9.80076 2.686382 0.903770 0.196668
1.64652 12.20760 11.71859 -0.972288 0.086175 -0.376381
1.68966 11.11136 10.20343 0.570128 -0.187060 -0.245574
16.00711 11.50612 10.81151 3.095478 0.648420 0.186308
10.27056 14.67838 12.86262 0.132424 -0.215997 -0.250427
9.28553 13.37095 13.49948 0.044315 0.057962 -0.126574
10.21383 13.06678 11.96089 0.411243 -0.039855 0.146615
8.36409 15.77723 10.31314 -0.128922 -0.257915 0.050319
9.23727 1.31491 10.37175 0.179799 0.220026 0.084977
10.13443 15.79949 10.41114 0.157237 -0.062551 0.015491
5.79670 9.73289 6.15029 0.106469 -0.117216 -0.033556
6.68825 11.28275 6.16640 0.245783 0.322351 0.051544
4.86190 11.20556 5.95858 -0.848237 0.489908 0.424597
5.78151 5.80382 12.09520 0.212658 -0.113285 0.015844
6.86986 5.24083 10.63179 -0.054104 0.303367 0.410877
7.26734 4.95912 12.42022 0.249758 -0.146514 -0.364955
8.07859 8.02859 0.02659 0.011505 0.294734 0.123768
7.23256 6.39357 0.24541 -0.175976 0.088430 0.310361
8.72774 6.48720 13.04925 0.559604 -0.115505 0.192758
12.18672 11.32427 7.41684 0.104958 0.035945 0.142203
11.09702 9.98402 7.90825 -0.621588 -0.130114 -0.276994
10.60047 11.64486 8.28686 0.584925 -0.205237 0.072934
13.88309 0.60028 11.58513 -0.373576 -0.481171 0.009155
13.47175 15.48626 13.02862 0.207479 0.079440 0.179713
12.42169 15.42146 11.60909 0.023130 0.291785 -0.019299
1.50601 15.74777 12.52737 -0.491267 0.052956 0.261313
0.12462 0.55272 13.48382 0.238710 -0.029559 -0.077081
1.89843 0.83800 0.09785 -0.054710 0.566175 0.019139
5.49510 13.11776 8.92984 -0.128813 -0.099606 -0.062548
5.34243 12.74175 10.60756 0.080539 -0.262656 -0.295748
4.31196 11.80919 9.34697 0.007854 0.129384 0.074993
9.06451 7.49115 3.47705 -0.241510 0.057821 -0.001226
9.74024 7.16224 5.11089 0.016430 0.099392 0.082637
10.53240 6.40003 3.68921 0.237008 -0.258298 -0.178756
3.74472 3.69519 6.15842 -0.214531 0.150775 -0.592814
3.66268 3.85743 4.38392 -0.056254 -0.035341 -0.383033
2.55478 2.74804 5.26632 0.079853 -0.005056 -0.009079
11.26019 13.28900 0.97491 -0.109642 0.270616 0.033696
12.07480 11.76038 0.65963 0.386014 0.249223 0.107104
10.30424 11.85099 0.40497 -0.053294 -0.000930 0.207727
3.58577 8.86929 0.92460 -0.109293 0.006322 0.203270
4.41303 8.21918 13.22160 0.152231 -0.395753 -0.144902
5.30279 8.43511 1.11046 0.045402 -0.361852 0.055666
13.63570 0.25740 1.61163 -0.227679 -0.108557 -0.098058
14.87961 15.41914 0.71306 0.148956 -0.005591 -0.304303
13.55978 14.44337 1.42646 -0.170573 -0.042745 0.055037
5.95033 0.77227 1.60538 -0.027380 -0.320045 -0.465890
4.53283 1.72858 0.77179 0.255592 -0.144677 -0.085625
5.61090 2.48570 1.99814 -0.362576 -0.180267 -0.260969
0.89877 4.78416 6.42341 -0.148762 -0.003845 -0.162894
15.11232 4.22636 6.70600 0.193288 -0.210856 -0.005474
0.22091 3.25357 5.86916 0.033983 -0.568226 -0.334530
13.96344 3.38863 3.28307 0.327808 0.025705 -0.505198
15.11715 2.60380 1.99394 -0.076227 0.016149 0.076034
14.58922 1.57757 3.36693 0.381546 -2.064470 0.804480
1.65433 6.01031 8.14045 -0.125402 -0.164523 0.399173
0.45262 6.22202 9.56584 0.139311 -0.256483 -0.041290
2.17249 5.85862 9.86236 0.117292 -0.150148 0.019322
1.17391 0.85576 4.53453 0.168354 -0.619714 -1.254432
1.15062 1.34793 5.00596 -0.053683 2.854888 1.559213
0.08828 15.88947 5.47806 -0.334369 0.533962 -0.398234
5.05146 6.56574 8.22875 -0.649029 0.331145 -0.034017
4.18731 8.09241 8.55661 -0.281888 -0.012688 0.030137
3.27693 6.58419 7.73445 0.244031 0.063788 0.584848
2.58575 9.16622 10.60406 -0.266621 -0.259256 -0.331827
2.66177 7.80283 9.50776 0.062022 -0.641540 -0.109301
1.14575 8.04926 10.65876 -0.562619 -0.060986 0.165989
5.10157 15.99940 9.04440 0.370955 -0.257709 -0.121259
3.33007 0.45660 8.93460 -0.279857 -0.199529 0.048050
4.56420 1.60753 8.69990 0.476013 0.423401 -0.205521
4.64170 0.74084 3.19170 0.281509 0.336793 0.305051
3.94155 2.28909 2.61816 -0.478611 -0.025414 -0.017825
3.10025 1.25015 3.82645 -0.281896 0.185251 -0.047265
13.13450 2.21134 8.01925 -0.348546 0.142828 -0.140008
14.33415 1.57041 6.88420 0.107410 0.118370 -0.228505
13.83840 0.66219 8.33257 -0.112878 -0.058845 -0.111646
2.52544 2.21617 12.75781 0.001053 -0.241381 0.410670
2.46789 3.02234 11.21637 0.160141 0.008022 -0.705482
3.21788 3.87778 12.56135 0.090563 0.128682 0.007970
11.38965 9.83921 5.90453 0.242444 0.359618 0.105818
12.13577 8.26516 5.43746 -0.045798 -0.095913 -0.314581
10.39112 8.48318 6.07260 0.510649 0.053629 -0.249499
15.52925 14.02238 9.24308 0.314621 0.285358 0.607578
14.44024 14.62429 9.75208 -2.955904 1.507205 0.105458
15.95621 12.61712 8.37101 -0.025087 -0.301430 -0.016730
15.45915 13.15116 11.81146 -0.219966 -0.199612 -0.208674
15.72518 14.77014 12.45560 -0.424972 -0.195965 -0.004113
1.06663 13.71603 12.32401 0.208953 -0.054653 0.040451
11.58171 11.96824 11.52820 0.405106 -0.203767 -0.101372
12.86886 13.09025 11.45592 -0.013305 -0.310563 0.231818
13.24913 11.51060 12.20897 -0.365530 0.009796 0.053021
6.40354 10.99682 10.23901 -0.332008 0.081105 -0.288441
6.61709 11.78461 11.81332 -0.145306 0.465067 0.031367
7.92748 10.80478 11.10775 -0.065044 -0.051702 -0.015541
6.85758 13.95868 0.98504 0.487798 1.004745 0.045108
6.34362 12.39813 1.35567 -0.161120 -0.031809 -0.382404
7.64732 12.68907 0.06435 0.341469 -0.032642 -0.008375
15.43965 0.54507 6.97090 0.152454 -0.945299 0.204214
0.43147 14.82708 6.16104 -0.027241 0.202938 0.812612
1.18793 0.82647 6.57572 -1.826838 -2.205650 0.129883
7.52657 1.95771 12.50829 -0.239805 -0.411320 -0.904862
5.02486 2.18676 11.99533 -0.316100 -0.247693 -0.847969
6.50569 0.35202 12.46464 0.217602 0.646324 -1.396276
6.85461 8.29405 4.21747 -0.237404 0.157806 0.194513
7.44878 6.76634 4.54210 0.858177 -0.586742 -0.208632
5.79266 6.74131 4.07089 0.945676 0.233985 0.717211
-----------------------------------------------------------------------------------
total drift: -0.018666 -0.055082 -0.071423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1774.0256181915 eV
energy without entropy= -1773.6231101744 energy(sigma->0) = -1773.89144885
d Force = 0.8386473E+01[ 0.585E+01, 0.109E+02] d Energy = 0.8434700E+01-0.482E-01
d Force = 0.7493321E+02[ 0.642E+02, 0.857E+02] d Ewald = 0.7488701E+02 0.462E-01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.12E-01
Prediction of Wavefunctions ALPHA= 1.114 BETA=-0.364
Iteration 12( 1) number of electron 1184.9999972 magnetization
Iteration 12( 2) number of electron 1184.9999969 magnetization
Iteration 12( 3) number of electron 1184.9999914 magnetization
Iteration 12( 4) number of electron 1185.0000013 magnetization
Iteration 12( 5) number of electron 1184.9999952 magnetization
Iteration 12( 6) number of electron 1184.9999965 magnetization
Iteration 12( 7) number of electron 1185.0000010 magnetization
Iteration 12( 8) number of electron 1184.9999973 magnetization
Iteration 12( 9) number of electron 1184.9999969 magnetization
Iteration 12( 10) number of electron 1184.9999966 magnetization
Iteration 12( 11) number of electron 1184.9999990 magnetization
Iteration 12( 12) number of electron 1184.9999965 magnetization
Iteration 12( 13) number of electron 1184.9999970 magnetization
Iteration 12( 14) number of electron 1184.9999971 magnetization
Iteration 12( 15) number of electron 1184.9999971 magnetization
Iteration 12( 16) number of electron 1184.9999970 magnetization
Iteration 12( 17) number of electron 1184.9999972 magnetization
Iteration 12( 18) number of electron 1184.9999972 magnetization
Iteration 12( 19) number of electron 1184.9999971 magnetization
Iteration 12( 20) number of electron 1184.9999971 magnetization
Iteration 12( 21) number of electron 1184.9999971 magnetization
Iteration 12( 22) number of electron 1184.9999971 magnetization
Iteration 12( 23) number of electron 1184.9999971 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 53.4636718 61.2894095 29.9088098 -1.1267100 13.0079274 -15.5333707
in kB 24.5080428 28.0954042 13.7103638 -0.5164901 5.9629058 -7.1205830
external PRESSURE = 22.1046036 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.35 kB
total pressure = 27.46 kB
Total+kin. 28.921 33.500 19.957 -0.593 6.612 -6.862
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.28315 0.15188 2.60030 -1.816350 0.372549 0.074585
3.46009 3.80812 8.75662 2.039343 -0.236920 -0.086106
11.02469 3.63091 8.93107 0.685908 -0.739979 2.800312
4.96418 3.86947 8.65301 -1.481756 -1.070643 -0.273179
11.31751 7.38873 7.41751 3.604970 -2.570317 0.239757
3.75756 5.94422 12.86866 -0.497824 0.566734 -1.132396
1.12360 10.18935 12.11875 -0.168799 0.232639 0.128778
3.18308 0.58263 6.20613 -0.770257 1.146357 0.489211
10.41146 14.96316 5.30787 -0.374912 0.149995 -0.203435
3.01815 11.49316 1.12521 -0.598300 0.500536 0.361931
10.89486 3.88951 7.70819 0.646270 -0.215529 -0.170260
9.48146 9.89592 1.90620 1.275544 0.521338 1.546252
9.72701 5.73861 1.63534 -0.649669 -0.743271 -0.882275
7.28158 6.98100 11.92364 -0.550721 1.456712 0.906173
5.33564 14.33225 2.59644 -0.704946 0.819046 -0.795258
5.01645 14.55586 1.36321 -2.610193 2.175976 -1.359204
12.43199 5.22889 9.49330 -0.575652 1.433171 -0.557053
12.74836 2.78135 5.49094 -1.041025 0.911222 0.627132
1.43037 11.22342 11.25741 1.383863 -1.559453 0.697428
9.56265 13.75506 12.49726 -0.122455 0.401748 -0.333760
9.21428 0.28642 10.72407 0.229572 -0.203226 -0.033584
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11.40333 9.85128 5.93020 0.337222 0.540160 0.039594
12.12636 8.26835 5.41630 -0.013666 -0.003090 -0.235756
10.41624 8.49833 6.03994 -0.146187 -0.113544 -0.188466
15.53886 14.00683 9.24987 -0.089849 -0.138150 0.221001
14.38289 14.71015 9.77666 -0.741557 0.508171 0.030121
15.95599 12.60029 8.35354 0.109360 -0.431171 -0.083758
15.46308 13.12349 11.80560 -0.089754 -0.018458 0.044482
15.68650 14.75471 12.45558 -0.358991 -0.141627 -0.046497
1.06498 13.72765 12.31211 0.011597 0.009830 0.115246
11.60254 11.95796 11.50549 -0.749995 -0.100258 0.094391
12.90051 13.05862 11.46705 -0.064301 0.334383 0.227840
13.23112 11.50843 12.21619 -0.385811 -0.087396 0.028514
6.38205 10.98940 10.24415 -0.278444 0.086858 -0.396434
6.62727 11.79325 11.80031 -0.173441 0.334131 -0.008996
7.92331 10.80847 11.11932 0.042789 -0.108320 -0.147530
6.85701 13.98680 0.97707 0.501578 0.412073 -0.052313
6.32804 12.38622 1.33240 -0.156822 0.005637 -0.165051
7.63910 12.66411 0.06158 0.387868 0.084853 -0.031773
15.42628 0.47513 6.97580 0.120970 -0.858131 0.400075
0.42912 14.83051 6.19337 0.239117 0.533673 0.818659
1.13809 0.79392 6.64630 -1.169822 -1.598720 -0.293432
7.46328 1.89800 12.45550 0.413486 0.373224 -0.225098
4.99775 2.25228 11.91574 -0.369421 -0.453589 -0.744394
6.49782 0.37057 12.38978 -0.248520 -0.202780 -0.613533
6.82496 8.31043 4.23613 -0.137273 0.027409 0.145820
7.47605 6.78414 4.56145 0.829010 -0.576299 -0.249966
5.79262 6.76416 4.09474 0.890037 -0.135799 0.412390
-----------------------------------------------------------------------------------
total drift: 0.045881 -0.087723 -0.046898
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1781.2243848505 eV
energy without entropy= -1780.8002352602 energy(sigma->0) = -1781.08300165
d Force = 0.7194290E+01[ 0.537E+01, 0.902E+01] d Energy = 0.7198767E+01-0.448E-02
d Force = 0.7902296E+02[ 0.707E+02, 0.873E+02] d Ewald = 0.7902119E+02 0.177E-02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.12E-01
Prediction of Wavefunctions ALPHA= 1.162 BETA=-0.349
Iteration 13( 1) number of electron 1184.9999647 magnetization
Iteration 13( 2) number of electron 1184.9999636 magnetization
Iteration 13( 3) number of electron 1184.9999641 magnetization
Iteration 13( 4) number of electron 1184.9999662 magnetization
Iteration 13( 5) number of electron 1184.9999609 magnetization
Iteration 13( 6) number of electron 1184.9999668 magnetization
Iteration 13( 7) number of electron 1184.9999656 magnetization
Iteration 13( 8) number of electron 1184.9999640 magnetization
Iteration 13( 9) number of electron 1184.9999658 magnetization
Iteration 13( 10) number of electron 1184.9999641 magnetization
Iteration 13( 11) number of electron 1184.9999646 magnetization
Iteration 13( 12) number of electron 1184.9999646 magnetization
Iteration 13( 13) number of electron 1184.9999647 magnetization
Iteration 13( 14) number of electron 1184.9999643 magnetization
Iteration 13( 15) number of electron 1184.9999645 magnetization
Iteration 13( 16) number of electron 1184.9999646 magnetization
Iteration 13( 17) number of electron 1184.9999646 magnetization
Iteration 13( 18) number of electron 1184.9999646 magnetization
Iteration 13( 19) number of electron 1184.9999647 magnetization
Iteration 13( 20) number of electron 1184.9999646 magnetization
Iteration 13( 21) number of electron 1184.9999646 magnetization
Iteration 13( 22) number of electron 1184.9999646 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 45.1653412 55.0590008 15.5014093 2.2955209 10.7235943 -14.1008982
in kB 20.7040421 25.2393504 7.1059317 1.0522795 4.9157549 -6.4639297
external PRESSURE = 17.6831081 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.23 kB
total pressure = 21.91 kB
Total+kin. 24.144 29.632 11.950 1.000 5.321 -6.224
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26621 0.14700 2.58306 -1.283582 -0.882376 1.281652
3.45899 3.80846 8.75855 2.236952 -0.237711 -0.114008
11.02808 3.62024 8.94677 0.559148 -0.596164 1.958762
4.94889 3.85067 8.63737 -0.348418 -0.444240 -0.174431
11.32562 7.40231 7.43611 3.660754 -3.801437 -0.265438
3.75115 5.95549 12.84516 -0.225406 0.009750 -0.561888
1.12219 10.19188 12.12296 -0.085722 0.026614 0.138364
3.18439 0.58636 6.20949 -0.007205 0.457491 0.358080
10.40709 14.96506 5.30606 -0.386258 0.155473 -0.160495
3.01917 11.50682 1.12560 -2.338339 -2.093854 1.571262
10.90831 3.88848 7.71476 0.606338 -0.339049 0.210187
9.51087 9.88820 1.92441 0.503787 0.967726 1.455648
9.71658 5.72900 1.62431 0.038937 -1.324366 -0.811508
7.27225 6.99528 11.92317 -0.589434 0.933979 0.931107
5.32659 14.34266 2.58247 -0.422499 0.654652 0.300283
4.99669 14.57561 1.36495 -2.909067 2.199094 -2.095475
12.43631 5.22910 9.48835 -0.517765 1.531656 -0.498815
12.74730 2.78840 5.49567 -0.856454 0.926596 0.613155
1.44971 11.21278 11.26353 1.241263 -1.216104 0.259267
9.57318 13.75495 12.49434 -0.229851 0.393213 -0.682506
9.21242 0.28726 10.72277 0.316108 -0.122470 0.100302
5.83768 10.76281 5.75482 0.105960 0.471614 -0.535802
6.85234 5.66213 11.65484 0.152278 -0.035208 -0.207974
7.80481 7.05978 13.25839 -0.158734 0.509061 -0.223086
11.45449 10.96385 8.14348 0.775790 0.133415 0.699317
13.13029 0.00300 12.16137 -0.082550 -0.253337 0.526812
1.12949 0.09825 13.52038 0.126451 0.409249 0.816141
4.75654 12.77404 9.66263 -0.233148 0.766651 -0.283291
9.56616 6.78846 4.11751 -1.216864 -0.636935 0.904194
3.57767 3.11422 5.16884 -0.333303 0.640216 -0.572599
11.13368 12.25040 1.01752 0.215099 1.400482 0.958418
4.56824 8.84973 0.44703 0.313406 -0.315745 0.229163
14.19110 15.32756 1.54643 -0.057624 -0.074314 -0.867529
5.54004 1.70427 1.16912 0.808797 -0.457866 -0.816115
0.02153 4.30751 6.03531 0.356381 0.322380 -1.478667
14.97513 3.05068 2.98509 0.283420 -0.370986 0.022821
1.33939 5.66232 9.17213 -0.129572 -1.144917 0.056541
4.18119 7.20234 7.94041 0.347739 0.736858 1.735199
2.18756 8.14242 10.42199 -0.660396 -1.671359 -1.024374
4.34137 0.72880 9.28090 0.561842 -0.212398 0.507823
3.71214 1.28056 2.94099 0.314389 -0.572970 0.042636
14.04694 1.64955 7.91437 -0.721398 -0.236142 0.314013
2.40600 3.18302 12.28693 -0.509090 -0.864148 0.029049
11.47384 8.78977 6.10809 0.625621 1.044762 -1.768425
15.11344 13.25670 8.53185 -0.089113 -1.018378 0.002184
16.00037 13.70664 12.54706 0.117442 -0.171479 -0.148117
12.66826 11.98531 11.40186 1.034266 -0.442727 -0.519756
6.84079 10.89122 11.21920 0.099151 -0.005950 0.489892
6.72935 13.01024 0.52789 -0.762596 0.488483 -0.406101
0.30853 0.01530 6.50216 -1.870363 -1.625966 -1.117468
6.87087 1.18906 11.73059 -0.237061 0.487972 -3.161235
6.57813 7.31884 4.68309 1.160143 0.547589 0.688077
1.93751 3.06510 8.30972 -0.720358 2.594895 1.751226
15.21069 15.33080 3.05354 -0.692997 -3.173157 -1.412882
10.09981 14.70908 7.04248 0.321976 -0.130626 -1.086023
15.21265 2.23545 9.23716 -1.456442 -2.157886 -1.244601
1.62626 14.84191 8.06586 -0.316278 -0.717725 -1.470661
0.87748 4.11160 12.55354 0.027185 1.233417 -1.112876
15.57478 5.20100 1.22540 0.064611 1.067500 0.341607
2.08261 10.09631 1.80206 -0.677832 -0.053977 0.403184
15.45670 5.25935 4.33094 -0.494890 2.691676 -1.049028
4.40987 8.06802 3.54948 -0.348388 1.916883 -1.881164
14.74885 6.04555 6.95151 -2.037566 0.249429 -1.306813
2.95692 7.26815 11.91159 0.132378 1.791250 0.824524
15.56059 9.77703 12.92774 1.322180 -1.092859 0.312992
1.14807 12.43400 4.63710 0.183988 0.349240 0.007907
15.95167 9.78041 4.07164 0.364021 -0.140114 -0.150662
1.85760 9.86833 6.42616 -1.962697 2.351705 0.510790
1.20727 0.46370 10.63381 -0.270713 0.339225 -2.053341
3.19016 15.89128 1.81774 1.432294 -0.919477 -0.970030
6.73773 2.73547 0.23077 -1.244294 3.937193 1.459215
7.76148 3.18187 2.76470 1.931530 -0.703436 0.594881
7.58056 0.90887 5.14878 0.942481 -2.279494 1.221956
3.55418 14.18088 10.00696 0.158097 -0.521819 1.097251
4.36410 1.04360 11.16300 0.553057 -0.898250 -0.198987
4.31926 4.97305 0.72056 -1.325409 0.986317 -0.288757
5.66942 2.75751 6.18796 0.462781 0.748548 -2.544466
11.12669 9.15805 1.83601 0.574242 1.509778 -1.000585
12.03756 10.21763 9.87095 -2.484835 1.024284 -2.907204
4.56229 5.32841 10.42968 -1.526393 -0.978970 1.362257
3.81418 11.84539 12.16178 0.869259 -0.632939 1.066806
7.91775 10.77584 1.70023 3.986287 -1.769442 -0.910078
5.82126 10.76496 3.86740 -0.571093 1.814303 1.872077
5.55727 13.96262 4.19685 0.366817 -2.164437 2.872025
4.67957 7.39416 6.32984 0.244295 -1.917361 -1.063450
6.30665 9.55333 12.58538 -0.388893 1.902082 0.163330
6.24261 8.90402 10.25033 1.393243 -1.165613 1.131139
4.79364 14.42360 13.00861 -0.156172 -0.699674 -0.056038
9.55482 1.07063 1.84715 0.439059 -1.201836 0.104234
12.25284 1.66429 12.92390 -0.281150 0.900318 -1.968392
9.21186 0.12604 12.58691 0.882939 -1.065230 1.527922
10.72902 15.20624 3.55069 1.703734 0.945028 2.150910
10.06580 3.67848 6.09122 0.649261 -0.691055 0.943402
12.27752 14.56177 8.92735 2.901535 -0.287140 -1.508541
13.81268 11.90176 9.71561 -0.137347 1.039629 0.417457
11.78907 3.97378 10.66878 1.633793 -0.650933 0.507713
11.52821 6.52051 12.40663 2.525756 -0.425419 -0.166292
14.09273 9.51021 1.91268 -1.267937 0.263746 -1.400825
8.73274 4.97130 4.72230 3.574712 1.227906 0.538933
13.38412 6.66757 2.50093 1.197282 -0.285348 -1.959003
12.52236 5.06410 7.52969 0.153839 2.189679 -1.264812
1.02035 8.35599 8.60028 -0.322431 0.745108 0.660005
10.22518 6.23912 9.36851 -0.099953 -2.862226 -0.975380
14.62042 6.92554 12.69720 -1.562208 -0.460375 0.808370
10.06515 8.55590 10.55560 -1.186551 1.075402 0.622297
15.54740 13.09363 0.63829 -1.348258 -0.221592 -2.008185
10.99163 11.49805 2.76859 0.800998 -0.188294 -1.071084
14.68366 13.96485 6.83364 -0.729767 -1.323260 1.473980
0.50042 5.30874 11.63955 0.675583 -0.074991 -0.051175
1.39218 9.08325 0.90426 -1.332388 -0.580818 -0.821129
0.01421 3.91294 0.24692 -0.092468 0.075256 1.854440
14.13532 6.54978 3.97072 1.916542 -1.871197 -0.331168
4.48245 2.01816 5.08570 -0.753879 -0.283686 1.747527
5.73274 3.14087 9.37713 -0.725008 1.129247 -0.410747
6.85137 1.43074 10.50971 0.063661 -0.872892 2.393714
9.10130 5.42838 10.13807 0.172273 0.109209 -0.375672
11.12980 1.33933 11.83256 0.162129 0.761151 -0.111498
5.01370 10.13994 0.02088 0.524501 -0.791271 -0.407718
2.46887 10.00146 3.27187 1.960705 -0.263172 0.920495
0.59536 8.51971 3.36062 0.247594 -0.390314 -0.419230
5.74262 3.74200 4.80770 0.458250 2.984088 2.121333
0.36911 9.73792 5.64124 -0.030918 -0.724615 0.601480
4.82718 6.91147 2.62450 -0.738835 0.492305 -1.056364
4.06516 15.88176 6.07159 0.325058 -1.749297 0.304277
5.34513 4.82920 7.90702 0.630016 -0.745958 -0.010464
3.08367 10.32916 5.57761 0.702641 0.088321 0.149827
3.88134 7.83414 5.03210 -0.631607 0.869610 -0.643132
1.00808 4.28837 9.10469 -0.131422 1.544306 0.184171
4.57317 6.90362 10.38256 -0.414730 -1.507758 0.761456
2.35081 8.81014 12.67218 0.029330 -1.734765 -1.673233
5.87856 13.80226 5.74829 -0.232470 0.640281 -2.062957
4.99039 15.00636 11.48991 0.974232 1.500424 -0.284522
0.41789 11.34937 3.66698 -0.645758 -0.019254 1.092681
15.01231 0.67997 3.77776 -1.003437 1.934512 2.060024
7.47390 15.50926 1.29123 0.718599 0.243659 -2.385269
2.07727 13.77782 9.23295 1.054551 -0.121983 0.920829
6.29433 7.41595 6.07329 -0.768271 -0.007037 0.120539
1.51508 0.26728 8.71127 0.835518 0.308783 1.766697
3.86320 10.48854 11.51229 0.161575 0.535492 -0.494085
3.42757 13.35713 12.25010 -0.743221 2.557623 -0.284658
15.96218 3.28155 3.73352 -1.456256 -0.191159 -1.304482
15.66742 0.35025 10.22180 0.012163 1.252624 0.174580
7.92505 3.77560 0.37423 0.729101 -0.387256 -0.902128
13.55199 1.96168 0.06284 0.122963 0.488482 1.430688
8.73046 5.97923 7.83418 0.681614 -0.974554 1.088320
10.13242 6.31254 11.90454 -1.202549 -1.253583 0.965055
3.45075 4.67125 1.96799 -0.305687 -0.402498 -0.491246
7.25794 2.34812 4.66872 0.558441 -0.730468 -1.617315
2.95685 5.43230 5.92790 0.622736 0.506590 0.821692
12.18284 11.30104 3.77681 -1.750637 0.165780 -0.094190
8.42612 4.08803 6.22728 -0.105841 0.711613 -1.351734
10.28986 7.32122 8.08846 -1.742986 1.773155 1.510709
11.18651 15.36876 8.17199 -2.063895 0.911375 -0.811086
8.99526 3.71287 3.69004 -0.083912 0.880357 -1.236866
12.72270 6.66412 13.38166 1.523400 1.615194 0.353507
4.93444 9.69059 3.06602 0.673820 -1.797103 0.774121
8.48176 11.19907 13.16929 -0.092623 -0.564380 2.185410
5.53167 4.14753 0.15823 0.872965 -1.889632 -1.037605
7.14606 11.35031 3.03104 0.142524 -0.904541 -0.770103
8.91758 6.54794 1.58623 0.342958 0.424214 0.881413
13.58277 9.87533 9.84661 -0.605005 0.110031 -0.754287
7.61935 8.86156 9.65021 1.464402 -0.884165 -1.986964
12.11974 8.02918 2.31030 -1.448202 -0.099907 1.736413
11.45636 7.71373 10.27176 -0.755634 -0.534977 0.478901
8.23295 0.56768 8.60493 -0.481609 0.742843 -1.388410
9.89162 9.83217 9.67196 2.515476 1.332983 -0.156495
3.61611 12.40692 0.73838 1.304588 1.568259 -0.145756
8.05260 1.82411 1.73704 -0.368900 0.766237 2.487671
12.49246 10.04287 1.19467 0.636296 -1.317413 1.235125
6.58081 4.16277 2.75271 -1.105803 0.681195 -0.853869
7.85269 15.37842 13.38461 -0.350316 1.216085 1.572580
4.74808 9.06841 10.24046 -1.367708 1.178152 -1.382247
12.26636 13.05912 9.16289 0.082123 -2.486958 0.109790
3.26207 0.53702 12.17973 0.165662 -0.266396 0.561956
1.25676 15.06817 0.80450 1.203314 0.962271 0.923632
5.74240 13.07719 13.09334 0.441122 -1.182860 -0.421044
9.63602 15.42776 2.44881 -1.270968 0.626788 -0.593965
10.55189 1.94556 2.63841 0.664286 -0.156145 0.640010
0.82587 1.19410 2.16775 0.755806 0.460097 -0.128942
10.06135 0.85913 0.29025 -1.297703 -0.763800 -1.815083
13.24001 14.49296 6.60780 -0.307404 0.263909 0.890028
10.57580 5.01076 5.37074 -1.442481 -0.277137 -0.824593
13.84555 2.58588 5.27972 0.706439 -1.082518 -0.678585
10.55076 2.25915 5.60537 -1.266998 -1.584018 0.323031
12.25362 15.27360 3.24097 -0.034329 -0.555745 0.506779
14.08286 2.40727 10.33765 0.724393 1.936600 0.825538
1.81404 15.65237 3.62789 0.394304 -0.698985 -1.859836
12.12871 3.74918 12.25105 -1.167934 -0.006200 -1.787470
11.95795 8.53088 7.47005 1.155888 0.465350 -1.075068
14.00351 5.82705 11.57068 0.432184 1.022646 -0.456262
0.27191 5.28704 2.71595 -0.044865 1.130008 1.237281
14.34136 7.94706 1.62006 -1.045506 -1.911062 0.742020
14.69353 8.54243 12.28236 0.552068 -0.877360 0.292477
14.01771 5.26893 1.60200 -0.436023 0.168707 0.245333
15.54000 7.01173 5.97393 0.711236 -0.531118 0.439546
11.89194 6.03868 2.44441 -0.358539 -1.020619 0.558278
14.39584 9.83551 3.46511 -0.471849 0.557999 0.062260
14.07534 6.44820 10.23960 -1.466278 -1.552945 -0.803484
8.98761 13.72831 7.50868 -0.175294 -0.365728 0.406528
2.15270 8.65189 7.55581 0.111419 -0.963649 -1.772234
13.49381 5.17929 5.69355 -0.622188 0.605813 4.320757
15.74963 6.49879 0.14734 -0.322186 -0.172475 -0.175021
9.22661 8.67507 11.81590 -0.748946 -0.343099 2.565821
0.09145 9.39399 9.22518 -1.222348 -0.304083 -0.138793
8.54275 14.16118 11.71220 0.411540 -0.415869 0.298382
15.19214 10.14678 0.77659 -1.406151 0.498933 0.591816
0.41990 12.99727 1.87679 1.838241 -0.075932 1.614209
7.92639 0.43683 7.34966 0.403440 -0.500790 -0.376970
9.79979 11.82508 6.32622 0.024068 0.563333 -0.224425
0.46331 2.49244 7.92488 -0.313145 -1.876450 0.807409
7.17945 10.56367 0.20004 1.512404 -1.060008 -0.932511
1.38241 11.02435 7.47671 0.366862 1.026372 0.087033
15.84335 13.57743 5.81974 0.156636 -1.488110 -1.698667
14.10172 12.53157 0.55185 -0.714684 -0.121887 -0.327331
15.10112 11.45661 10.58985 1.505031 0.458622 1.565741
13.47773 15.11757 9.80610 -4.934020 3.162392 -0.411711
1.49033 12.23464 11.65490 -0.591735 0.175281 -0.229876
1.75835 11.04116 10.21033 0.561220 0.046612 0.354211
0.15004 11.53519 10.72489 -1.946067 -0.035218 -0.655314
10.30690 14.68672 12.83140 -0.014291 -0.415071 -0.214512
9.28707 13.36769 13.48253 0.136736 0.128275 -0.001769
10.25125 13.05592 11.97237 0.215589 0.124183 0.138974
8.35716 15.76178 10.29813 0.228002 0.062109 0.267665
9.26930 1.32398 10.37027 0.090435 -0.033221 0.137796
10.13787 15.77482 10.43363 -0.134786 0.145335 0.076213
5.83875 9.73533 6.13991 0.091866 -0.044258 0.012500
6.70009 11.32622 6.15271 -0.077720 -0.052553 -0.176052
4.84777 11.23822 6.00108 0.659378 -0.404748 -0.101808
5.81543 5.76993 12.05891 -0.290639 -0.054176 0.330521
6.86524 5.30717 10.63383 0.068891 -0.255694 -0.776166
7.30850 4.94300 12.36519 0.312973 -0.155369 -0.196295
8.07578 8.05415 13.63515 -0.113005 -0.175176 0.082370
7.22100 6.44202 0.33694 -0.069469 0.152294 -0.323084
8.75401 6.49848 13.09465 -0.326996 0.171393 0.086964
12.21209 11.33390 7.44500 0.104197 0.001319 0.020469
11.06882 9.99262 7.88720 -0.406917 0.497279 -0.237077
10.67079 11.67430 8.32693 -0.350409 0.343490 0.084868
13.87024 0.53192 11.56423 0.071001 0.004134 -0.148514
13.50108 15.48255 13.02188 0.177636 -0.202819 0.424377
12.42024 15.43608 11.60443 -0.318664 -0.114304 -0.034272
1.43104 15.74877 12.52805 -0.044733 -0.203518 -0.090922
0.13119 0.54761 13.48429 -0.299465 0.163442 0.060561
1.88834 0.87655 0.09976 -0.430581 0.096720 -0.191554
5.46368 13.13505 8.90502 0.178850 -0.025040 -0.282747
5.34865 12.68713 10.57235 0.367828 -0.022058 0.064051
4.30613 11.82804 9.36128 -0.184838 -0.089038 -0.199604
9.05117 7.51056 3.48481 -0.252653 -0.056296 0.108963
9.75246 7.18379 5.11569 -0.110573 0.002845 0.016151
10.50419 6.39385 3.68458 -0.274127 0.028401 0.071785
3.73419 3.75280 6.09892 -0.224357 0.528298 -0.055869
3.66946 3.81449 4.32550 -0.161512 -0.152066 -0.063136
2.54583 2.75577 5.25280 -0.112757 -0.041288 0.148339
11.20848 13.34748 0.99094 -0.079245 -0.053377 0.041591
12.09587 11.82689 0.68678 -0.046708 0.455724 0.211680
10.31439 11.87037 0.42670 -0.310994 -0.127070 -0.099715
3.58556 8.89626 0.93490 0.090609 -0.158774 -0.023257
4.44485 8.15595 13.23265 0.098074 0.036755 0.151595
5.30323 8.40673 1.12589 -0.036975 -0.160767 0.065357
13.59698 0.23204 1.59252 -0.170235 0.163211 -0.089727
14.87320 15.41516 0.67664 -0.166144 -0.005056 0.191142
13.54798 14.44354 1.43202 0.116003 0.131627 0.059721
5.95451 0.75468 1.52740 -0.069001 0.032585 -0.467727
4.54952 1.69499 0.74019 -0.246167 -0.027262 -0.459209
5.55009 2.43349 1.99092 -0.103553 0.223287 0.043614
0.91470 4.81569 6.39318 0.527400 0.178975 0.105046
15.16930 4.23660 6.73655 0.303080 -0.197798 -0.079227
0.23156 3.24864 5.80467 -0.061121 0.426781 0.076540
13.96523 3.34505 3.28339 -0.327393 0.289515 -0.317936
15.08134 2.54426 2.01161 0.037056 -0.019540 -0.095660
14.53429 1.45315 3.39634 -0.431202 -0.479922 0.257298
1.63689 6.01940 8.16990 0.090384 -0.053498 -0.394437
0.46220 6.20567 9.55855 -0.232038 -0.055087 0.234098
2.18810 5.83417 9.84991 -0.078518 -0.124723 0.005019
1.16051 1.08348 4.60361 0.106936 1.706899 0.945055
1.14212 1.72287 5.06515 0.099190 -0.703236 -1.027857
15.95751 16.00286 5.45920 0.270867 0.538150 -0.248899
5.02345 6.62585 8.32367 0.020198 -0.077277 -0.256713
4.16818 8.09248 8.57938 -0.296673 0.069989 -0.280502
3.29846 6.57622 7.81992 0.004092 -0.049181 0.341570
2.57521 9.13887 10.52545 0.054116 0.451843 -0.291083
2.61995 7.65875 9.50163 -0.068533 -0.093727 0.417560
1.10682 8.02504 10.62226 0.233840 0.029983 0.258924
5.10809 15.97208 9.04141 -0.066387 0.185984 0.047638
3.32998 0.45514 8.95508 0.219347 0.044014 0.035802
4.62424 1.62152 8.69574 0.169208 -0.306687 0.253370
4.68344 0.83363 3.24242 -0.260027 0.357116 0.004949
3.88606 2.29363 2.58718 -0.495221 0.119795 -0.068754
3.08077 1.25123 3.80901 -0.311217 0.174421 0.032129
13.09973 2.21456 8.00482 0.185770 -0.230354 -0.143231
14.34712 1.57718 6.88212 0.063517 0.094986 0.060636
13.83563 0.64458 8.31218 -0.168693 0.157696 -0.173914
2.51041 2.21015 12.80682 -0.012039 0.721060 -0.261848
2.48537 3.01615 11.19159 0.018556 0.090930 0.275507
3.18613 3.90420 12.56255 0.017850 0.021831 -0.017221
11.42445 9.87799 5.95010 0.366202 0.167301 0.030743
12.11909 8.27056 5.39313 -0.001646 0.103629 -0.119365
10.42956 8.50551 6.01002 -0.478260 -0.144185 -0.109567
15.54283 13.99097 9.26213 -0.376952 -0.484267 -0.134696
14.31669 14.78921 9.79546 4.067176 -1.316364 -0.006536
15.95947 12.57376 8.33810 -0.008697 -0.299782 -0.083614
15.46294 13.10283 11.80283 0.036988 0.115076 0.241776
15.64655 14.73882 12.45402 -0.260599 -0.084112 -0.073079
1.06417 13.73638 12.30732 -0.119187 0.081212 0.150921
11.59267 11.94718 11.49220 -0.731712 0.005860 0.096343
12.92128 13.04685 11.48268 -0.178513 0.432707 0.213563
13.20525 11.50396 12.22237 -0.277420 -0.227189 0.128928
6.35724 10.98691 10.23468 0.022392 0.009940 0.047244
6.62887 11.81062 11.79059 -0.094066 -0.040384 -0.188642
7.92171 10.80754 11.12280 0.086694 -0.120542 -0.221029
6.87329 14.02086 0.96956 0.357697 -0.317294 -0.192347
6.31154 12.37779 1.31007 -0.153145 0.020058 0.063443
7.64605 12.64885 0.05851 0.037522 0.244640 0.118963
15.42062 0.39595 6.99267 -0.051455 -0.685934 0.530592
0.43538 14.85075 6.24401 0.460991 0.874092 0.663372
1.06309 0.71717 6.68764 0.993472 0.535276 -0.092588
7.43122 1.86718 12.40979 1.035740 1.163780 0.654919
4.96583 2.28462 11.83335 -0.279445 -0.392511 -0.523701
6.48385 0.37726 12.31518 -0.568415 -0.873440 0.082514
6.79892 8.32319 4.25449 -0.017942 -0.087604 0.079232
7.52336 6.77786 4.56714 -0.219110 0.095909 -0.099049
5.82220 6.77619 4.12573 0.199626 -0.687706 -0.201973
-----------------------------------------------------------------------------------
total drift: 0.079546 -0.134880 0.008508
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1786.6070953667 eV
energy without entropy= -1786.1685451157 energy(sigma->0) = -1786.46091195
d Force = 0.5333686E+01[ 0.378E+01, 0.689E+01] d Energy = 0.5382711E+01-0.490E-01
d Force = 0.8198503E+02[ 0.752E+02, 0.888E+02] d Ewald = 0.8204492E+02-0.599E-01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.88E-02
Prediction of Wavefunctions ALPHA= 1.128 BETA=-0.383
Iteration 14( 1) number of electron 1184.9999540 magnetization
Iteration 14( 2) number of electron 1184.9999550 magnetization
Iteration 14( 3) number of electron 1184.9999508 magnetization
Iteration 14( 4) number of electron 1184.9999559 magnetization
Iteration 14( 5) number of electron 1184.9999545 magnetization
Iteration 14( 6) number of electron 1184.9999553 magnetization
Iteration 14( 7) number of electron 1184.9999548 magnetization
Iteration 14( 8) number of electron 1184.9999537 magnetization
Iteration 14( 9) number of electron 1184.9999540 magnetization
Iteration 14( 10) number of electron 1184.9999548 magnetization
Iteration 14( 11) number of electron 1184.9999544 magnetization
Iteration 14( 12) number of electron 1184.9999536 magnetization
Iteration 14( 13) number of electron 1184.9999540 magnetization
Iteration 14( 14) number of electron 1184.9999538 magnetization
Iteration 14( 15) number of electron 1184.9999541 magnetization
Iteration 14( 16) number of electron 1184.9999540 magnetization
Iteration 14( 17) number of electron 1184.9999541 magnetization
Iteration 14( 18) number of electron 1184.9999541 magnetization
Iteration 14( 19) number of electron 1184.9999541 magnetization
Iteration 14( 20) number of electron 1184.9999541 magnetization
Iteration 14( 21) number of electron 1184.9999541 magnetization
Iteration 14( 22) number of electron 1184.9999541 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 27.5221861 49.4743985 4.2821418 5.1786940 9.9592891 -11.1112283
in kB 12.6163223 22.6793378 1.9629575 2.3739420 4.5653932 -5.0934485
external PRESSURE = 12.4195392 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.34 kB
total pressure = 15.76 kB
Total+kin. 15.399 26.105 5.789 2.283 4.883 -4.785
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25044 0.14105 2.57417 -1.059747 -1.595837 2.027591
3.46438 3.80804 8.75962 2.083439 -0.260381 -0.139453
11.03208 3.61091 8.96352 0.424533 -0.445305 1.024147
4.93690 3.83589 8.62561 0.544656 0.039384 -0.123799
11.34159 7.40159 7.44879 3.094992 -4.585229 -0.187394
3.74590 5.96365 12.82666 0.003086 -0.418897 -0.140113
1.12094 10.19378 12.12638 0.017291 0.041957 0.021375
3.18531 0.59032 6.21290 0.830193 -0.243016 0.186794
10.40286 14.96687 5.30431 -0.407770 0.155385 -0.116292
3.01345 11.51088 1.13023 -3.036827 -3.059800 2.052739
10.91968 3.88680 7.72008 0.613449 -0.475588 0.750837
9.53347 9.88530 1.94156 -0.013256 1.271658 1.392240
9.70916 5.71841 1.61411 0.305756 -1.511582 -0.782127
7.26390 7.00816 11.92540 -0.675899 0.463197 0.783871
5.31889 14.35198 2.57322 -0.301596 0.595396 0.685640
4.97440 14.59594 1.36040 -3.046239 2.136358 -2.101058
12.43800 5.23349 9.48340 -0.478958 1.557651 -0.415158
12.74417 2.79605 5.50077 -0.139571 0.818895 0.478799
1.46710 11.20174 11.26866 1.188748 -0.725442 0.422989
9.58013 13.75595 12.49036 -0.221935 0.284874 -0.864456
9.21195 0.28752 10.72211 0.422261 0.132885 0.416851
5.84466 10.76439 5.74588 0.367637 0.203936 -0.239790
6.85624 5.65681 11.64929 0.089427 0.131595 -0.706206
7.79748 7.05968 13.26080 -0.110230 0.769128 -0.100948
11.45771 10.96924 8.14634 0.500284 0.099406 0.572239
13.13161 16.00431 12.16354 -0.084679 -0.903656 1.278251
1.12845 0.10539 13.51825 -0.268806 0.350926 0.931017
4.75719 12.78076 9.65776 0.021493 0.462679 -0.284577
9.54931 6.78688 4.12681 -1.125141 -0.546552 0.612227
3.56892 3.12235 5.16847 -0.257022 0.476291 -0.944415
11.13052 12.27048 1.02612 -0.414788 0.942406 0.578008
4.57062 8.83938 0.45006 0.488534 -0.246372 0.249434
14.19193 15.32875 1.54113 -0.416432 0.371497 -0.632663
5.54413 1.70570 1.15419 0.070045 -0.351948 -0.983604
0.03534 4.31545 6.03075 0.777319 0.631075 -1.458329
14.96840 3.04526 2.98082 0.526101 -0.261250 0.123636
1.33781 5.65934 9.17131 -0.203698 -1.027909 0.006138
4.18561 7.20812 7.94723 -0.166021 0.745061 1.052402
2.18154 8.13475 10.41055 -0.632737 -1.098618 -0.835343
4.34774 0.73048 9.28845 0.590900 -0.394223 0.378412
3.71295 1.27985 2.93940 -0.336662 -0.260906 0.376491
14.04018 1.64833 7.91604 -0.427174 -0.156767 -0.334351
2.39637 3.18189 12.28782 -0.155534 0.026875 -0.456687
11.47370 8.80047 6.08818 0.446104 1.131591 -1.473017
15.11518 13.23870 8.52533 -0.040361 -1.225446 0.071367
15.99767 13.70361 12.54631 0.025188 -0.107111 -0.099586
12.66471 11.98271 11.40295 0.337994 -0.138521 -0.474541
6.84008 10.88787 11.21826 0.002811 0.190769 0.266557
6.72944 13.01356 0.52988 -0.577624 0.476181 -0.521561
0.30423 0.00483 6.48411 -3.017860 -1.488048 -1.946354
6.87332 1.19544 11.71520 -0.309802 -0.147836 -1.156334
6.58797 7.31787 4.68468 1.576022 0.445030 0.970721
1.93978 3.08037 8.31943 -1.233684 2.162410 1.488457
15.20534 15.32350 3.04952 -0.519610 -2.686618 -1.129465
10.10275 14.71012 7.04023 -0.037862 -0.389519 -1.077676
15.20464 2.22508 9.22874 -1.509576 -2.021706 -0.937040
1.62461 14.84180 8.06038 0.047628 -1.134647 -1.170017
0.88109 4.11253 12.55176 -0.462993 1.448152 -0.840355
15.57863 5.20501 1.22398 -0.096928 1.169000 0.651029
2.08059 10.09783 1.80423 -1.020689 -0.698133 0.360284
15.45562 5.26843 4.32790 -0.395841 2.795830 -1.093097
4.40659 8.07651 3.54681 -0.207199 1.555473 -2.215142
14.73910 6.04518 6.94785 -1.849093 0.371624 -1.414523
2.95930 7.27559 11.91934 -0.083126 1.983753 0.353912
15.56461 9.77220 12.92956 1.278737 -1.069410 0.644883
1.14812 12.43209 4.63427 0.188137 0.707879 0.306560
15.95246 9.78085 4.07248 0.336999 -0.332242 -0.174843
1.84608 9.88455 6.43380 -1.389993 1.771672 -0.081614
1.20805 0.46496 10.62492 -0.266602 0.341180 -2.044123
3.19559 15.88689 1.81084 1.482028 -0.939651 -0.724159
6.73416 2.75237 0.23895 -1.245454 3.891353 1.308401
7.77403 3.17893 2.76583 0.843990 -0.169093 0.651688
7.58515 0.89673 5.15463 0.853529 -1.847706 1.127574
3.55371 14.17864 10.01291 0.193829 -0.490694 1.084691
4.36784 1.03807 11.16059 0.103178 -1.246558 -0.124958
4.32067 4.97604 0.71606 -1.629666 0.767642 0.180286
5.67020 2.75993 6.17891 0.538430 0.813279 -2.622414
11.13013 9.16623 1.83033 0.966729 0.986152 -0.822491
12.02225 10.21868 9.85872 -2.128092 0.978362 -2.935151
4.55519 5.31807 10.43644 -1.377574 -0.680462 1.327166
3.81793 11.84847 12.17131 0.786458 -0.623741 0.862101
7.92797 10.77184 1.69779 3.989583 -1.759333 -0.868339
5.81820 10.77177 3.87278 -0.668114 1.844318 1.709387
5.55684 13.95578 4.19990 0.320224 -2.189792 2.680417
4.67820 7.38726 6.31905 -0.143608 -2.067308 -0.449778
6.30452 9.56343 12.59139 -0.338125 1.697925 -0.052634
6.24787 8.89929 10.25487 1.344705 -1.207451 0.926139
4.79138 14.41459 12.99869 -0.223553 -0.314519 -0.089897
9.55267 1.06375 1.85498 0.763696 -0.821443 -0.161498
12.24831 1.66503 12.91297 0.792939 1.201582 -1.244747
9.21973 0.12170 12.59553 0.514934 -1.168990 1.144328
10.72728 15.21119 3.55472 2.057062 0.925625 2.176172
10.06607 3.67308 6.09152 0.747390 -0.750510 1.009190
12.28001 14.56383 8.91597 3.084612 -0.911545 -1.443028
13.81586 11.90631 9.72103 -0.485526 0.981151 0.214287
11.79524 3.97549 10.66075 1.723679 -0.772857 1.041720
11.53691 6.51890 12.40371 2.128043 -0.535563 -0.239625
14.08917 9.51014 1.90699 -1.248094 0.125314 -0.985391
8.74916 4.96991 4.72660 3.485802 1.429012 0.415542
13.38978 6.66536 2.49063 0.875779 -0.336615 -1.755709
12.52391 5.06930 7.52646 0.131615 2.242918 -1.326081
1.02403 8.35802 8.59753 -0.588281 1.042436 0.932703
10.22467 6.23157 9.36555 -0.175984 -2.749746 -1.218364
14.61421 6.92292 12.70181 -1.664174 -0.409976 0.796101
10.06388 8.55760 10.55745 -1.868291 1.327019 1.076613
15.54564 13.09446 0.63488 -1.335447 -0.405360 -1.565431
10.99047 11.49845 2.75868 0.957816 -0.244771 -0.725821
14.68437 13.95877 6.83954 -0.682234 -1.371768 0.788357
0.50401 5.31486 11.63624 0.709215 -0.298435 0.124356
1.38001 9.07503 0.89477 -0.925552 0.080313 -0.295418
0.01414 3.92047 0.26295 0.262671 -0.071022 1.249911
14.14932 6.53952 3.95581 1.825183 -1.915450 -0.112205
4.47862 2.01902 5.10210 -0.942454 -0.190021 1.815191
5.73754 3.14084 9.38465 -1.120649 1.336111 -0.754337
6.85019 1.42804 10.52248 0.137429 -0.389625 0.489271
9.09674 5.42620 10.13531 0.209472 0.130497 -0.314083
11.14014 1.35296 11.83237 -0.293677 0.582158 -0.576692
5.02298 10.13622 0.01553 0.308610 -0.970973 -0.219467
2.48955 9.99686 3.27737 1.756551 -0.246958 0.431189
0.59526 8.51567 3.35704 0.208386 -0.193670 -0.346874
5.74184 3.76902 4.82384 0.585965 2.894590 2.095767
0.37361 9.73266 5.64111 -0.157091 -0.743945 0.508038
4.82136 6.91593 2.61296 -0.772628 0.717962 -0.773276
4.06652 15.86950 6.07494 -0.515323 -1.052645 0.440777
5.35494 4.83129 7.90268 0.273384 -1.290762 0.345790
3.08708 10.33021 5.58348 0.489143 0.042586 0.260595
3.88695 7.83704 5.02497 -0.772687 0.855650 -0.534793
1.00845 4.28685 9.10276 -0.214788 1.577857 0.202714
4.57059 6.90252 10.39098 -0.420043 -1.670168 0.741743
2.34757 8.79687 12.65878 0.069208 -1.601019 -1.483314
5.88288 13.80301 5.76095 -0.273452 0.687059 -2.367260
5.00528 15.01879 11.48442 0.837546 1.392691 -0.178140
0.40573 11.35191 3.68472 -0.628673 -0.168293 0.805594
15.00456 0.68235 3.79043 0.825053 -1.028402 2.912106
7.47584 15.50805 1.27119 0.824384 0.342982 -2.238021
2.08667 13.77564 9.24070 1.026906 0.016801 0.928551
6.28487 7.41718 6.07698 -0.413123 -0.082221 -0.025520
1.53371 0.26203 8.72509 0.630620 0.318997 1.724160
3.86310 10.48692 11.50483 0.189994 0.997898 -0.290070
3.41714 13.37439 12.24384 -0.526975 2.005119 -0.270883
15.95685 3.28073 3.72793 -1.802432 -0.227810 -1.578777
15.65985 0.36019 10.23017 0.095989 1.180370 0.072652
7.93481 3.77347 0.36819 0.767724 -0.362115 -0.862114
13.55130 1.96756 0.07464 -0.422203 0.290143 1.050919
8.73700 5.97309 7.83990 0.723474 -0.988153 1.175125
10.12651 6.29853 11.92093 -0.712422 -1.130770 1.065823
3.43836 4.66429 1.97707 0.206984 -0.239430 -1.224715
7.26161 2.33985 4.65550 0.524495 -0.982242 -1.495234
2.96192 5.43589 5.93527 0.657904 0.500932 0.808467
12.17732 11.30110 3.78281 -1.950878 0.196615 -0.322192
8.42606 4.09958 6.21780 -0.073437 0.541277 -1.272312
10.29159 7.32842 8.08600 -1.647523 1.684057 1.566183
11.17697 15.36523 8.16772 -1.944309 0.917015 -0.673607
8.99158 3.72753 3.67298 0.274247 0.979289 -0.923537
12.73187 6.67791 13.38679 1.448400 1.554994 0.141614
4.94353 9.67951 3.07956 0.721090 -1.614713 0.692895
8.47876 11.19413 13.18928 0.077719 -0.522935 2.082932
5.53138 4.13270 0.14949 0.577470 -1.548528 -0.926379
7.14233 11.33786 3.02650 0.304088 -0.902560 -0.938686
8.92499 6.54801 1.59453 0.095813 0.651786 0.829760
13.57828 9.87572 9.83880 -0.925197 0.262139 -0.671495
7.62741 8.85377 9.63159 0.918672 -0.827149 -1.656604
12.10495 8.02220 2.32843 -1.504972 -0.015893 1.614080
11.44485 7.71836 10.27535 -0.506336 -0.674828 0.491096
8.23052 0.57371 8.59857 -0.493727 0.730479 -1.417366
9.90832 9.84399 9.67209 2.575062 1.081378 0.182052
3.61288 12.39875 0.75096 1.998855 2.563907 -0.689680
8.05254 1.83239 1.75898 -0.166378 0.400965 2.245721
12.49804 10.03502 1.20150 0.601763 -1.140474 1.104958
6.57737 4.16923 2.74623 -0.603262 0.136949 -0.816643
7.85181 15.38645 13.39914 -0.355611 1.212737 1.304913
4.74240 9.07576 10.22680 -0.748665 1.094156 -1.329689
12.26942 13.04759 9.16294 0.172765 -1.740170 0.052945
3.25638 0.54047 12.18645 0.430397 -0.221746 0.357853
1.26678 15.07320 0.81762 1.231340 1.210205 0.785929
5.74131 13.07918 13.08898 0.518176 -1.303711 -0.425222
9.63807 15.43253 2.45174 -1.364618 0.563989 -0.696414
10.55974 1.94688 2.64605 0.352122 -0.487931 0.294631
0.83554 1.19363 2.17328 0.479115 1.082689 -0.437946
10.05045 0.84959 0.26860 -1.258791 -0.517811 -0.833677
13.23293 14.49551 6.61390 0.006684 0.148002 1.065433
10.56600 5.01261 5.36342 -1.381739 -0.521991 -0.700989
13.84415 2.57521 5.27526 -0.026106 -0.902172 -0.560188
10.54261 2.24581 5.60934 -1.311248 -1.361552 0.375576
12.25776 15.27100 3.24510 -0.252159 -0.553962 0.525524
14.08746 2.42448 10.34749 0.854232 1.871514 0.593723
1.81520 15.64162 3.61953 0.323312 -0.497496 -2.201313
12.12226 3.74221 12.25851 -1.144652 0.139282 -2.109909
11.96135 8.51225 7.46551 1.477335 1.483542 -1.446563
14.01109 5.83981 11.55650 0.302155 0.735107 0.032825
0.26635 5.29933 2.72201 0.010020 1.030695 1.124323
14.33560 7.93974 1.63033 -1.031082 -1.726941 0.643166
14.70461 8.53355 12.29024 0.523881 -0.706747 0.181971
14.01762 5.27227 1.60504 -0.306403 0.061748 0.094860
15.55044 7.01242 5.97694 0.507597 -0.695941 0.546060
11.88783 6.03149 2.45290 -0.134889 -0.838602 0.514293
14.39805 9.83931 3.46429 -0.535556 0.478991 -0.126601
14.06627 6.43490 10.24313 -1.442073 -1.317961 -1.321429
8.98523 13.72558 7.51288 0.051005 -0.219957 0.282866
2.14411 8.64774 7.54219 0.156124 -0.980887 -1.723479
13.48575 5.18169 5.72392 -0.650091 0.608169 4.383328
15.74275 6.49427 0.14137 -0.207343 -0.145648 -0.068393
9.22282 8.67818 11.83258 -0.351109 -0.338118 1.880700
0.08041 9.39510 9.22434 -0.935952 -0.602670 -0.316456
8.54196 14.15802 11.71110 0.546506 -0.464842 0.323881
15.18047 10.14082 0.78003 -1.222367 0.555739 0.277305
0.42523 12.99642 1.88011 1.543214 -0.073526 1.198139
7.92815 0.43252 7.34139 0.427546 -0.501399 -0.325632
9.79979 11.82937 6.32393 -0.001299 0.621840 -0.202436
0.45225 2.48273 7.92871 0.160502 -1.635691 0.995472
7.19055 10.55277 0.18894 1.467388 -1.017739 -0.632129
1.39079 11.02274 7.46824 0.144505 1.586365 0.625986
15.84252 13.56691 5.81229 -0.265344 -1.645035 -1.477093
14.09361 12.53386 0.54838 -0.445218 -0.025626 -0.306286
15.10154 11.46509 10.59542 1.410694 0.358261 1.620226
13.46736 15.13111 9.80677 -0.119155 1.234876 -0.445436
1.41355 12.25554 11.62586 -0.554239 -0.447152 -0.421228
1.80670 11.02028 10.22396 0.457122 0.126008 0.468301
0.12092 11.54517 10.66864 -1.662621 -0.020307 -0.656968
10.31755 14.66955 12.81121 0.041565 -0.230428 -0.137681
9.29400 13.37308 13.47529 0.100037 0.067826 0.123565
10.27531 13.05687 11.98200 0.041304 0.155828 0.122083
8.36529 15.75886 10.30596 0.017750 -0.011706 0.138898
9.28403 1.32806 10.37565 0.036951 -0.132515 0.146215
10.13286 15.77378 10.44417 0.040995 0.051574 0.009375
5.85575 9.73107 6.13798 0.111383 0.185669 -0.068367
6.70301 11.34000 6.14208 -0.099956 -0.127914 -0.201346
4.86726 11.23360 6.01226 0.423151 -0.309740 -0.104362
5.81365 5.75711 12.06234 -0.072313 -0.097067 0.246408
6.86670 5.31676 10.60127 0.035857 -0.041255 -0.123907
7.33575 4.93025 12.33859 0.248289 -0.040516 -0.213535
8.07059 8.05722 13.63121 -0.119969 -0.176318 0.107132
7.21358 6.46371 0.35290 -0.127349 0.047044 -0.331186
8.75213 6.50826 13.11334 -0.335911 0.098453 0.011306
12.22525 11.33733 7.45488 0.020348 -0.027497 0.032702
11.03796 10.01116 7.86821 -0.271349 0.631695 -0.210658
10.68086 11.69588 8.34299 -0.148116 0.144811 -0.022857
13.86430 0.50683 11.55367 0.231417 0.147926 -0.201629
13.52439 15.46570 13.05181 -0.291756 0.288102 -0.514856
12.40466 15.43630 11.59944 -0.065601 -0.007910 0.242886
1.40317 15.74122 12.52710 0.039649 -0.201345 -0.086629
0.12130 0.55347 13.48628 -0.123858 0.006306 0.109043
1.86663 0.89573 0.09242 -0.299463 0.095277 -0.190203
5.46243 13.13930 8.88386 -0.007133 -0.107528 -0.067324
5.36783 12.66788 10.56488 0.157511 0.091578 -0.209017
4.29571 11.82853 9.35701 -0.064374 0.181776 -0.143912
9.03362 7.51643 3.48992 -0.126329 -0.226734 0.250152
9.75171 7.19111 5.11832 -0.140094 -0.027095 0.020985
10.48751 6.39055 3.68426 -0.361772 0.123514 0.124877
3.71995 3.79232 6.07404 -0.182393 0.631350 0.042737
3.66463 3.79610 4.30163 -0.171469 -0.188659 0.040458
2.53849 2.75614 5.25479 0.024521 0.035459 0.202024
11.18899 13.36314 0.99771 -0.089377 0.106020 0.048881
12.10208 11.86804 0.70491 0.027724 0.354538 0.124093
10.29687 11.86798 0.42553 0.348889 0.152188 0.279017
3.58786 8.89784 0.93874 0.117535 -0.171778 -0.085820
4.45950 8.13540 13.24090 0.054831 0.117259 0.145956
5.30329 8.38825 1.13479 -0.125007 0.000532 -0.016638
13.57458 0.23400 1.58277 0.108307 -0.129095 -0.102138
14.86422 15.41351 0.67273 -0.012294 0.031182 0.052820
13.54917 14.45014 1.43669 0.022464 -0.042101 0.028618
5.95192 0.75028 1.48044 0.041424 -0.115285 -0.266519
4.54084 1.68284 0.70906 0.286800 0.026322 -0.250986
5.52522 2.42673 1.98938 -0.029156 0.073853 -0.072280
0.94384 4.83452 6.38914 0.088125 -0.107097 -0.114215
15.20186 4.22991 6.74131 0.117388 -0.122451 0.062445
0.23207 3.26088 5.78607 0.027893 0.344647 0.099055
13.95499 3.34426 3.26637 -0.261648 0.265373 -0.252421
15.07164 2.52621 2.01286 0.060155 -0.040445 -0.034111
14.51134 1.36944 3.42705 -2.274677 2.052652 -0.982458
1.63466 6.01868 8.16482 0.039339 -0.072534 -0.271977
0.45561 6.19701 9.56620 -0.082009 -0.087152 0.159266
2.19056 5.82063 9.84670 -0.095654 -0.083381 0.009402
1.16222 1.21290 4.65238 0.095876 0.184834 -0.063271
1.14355 1.83065 5.05214 0.029232 0.402317 -0.060122
15.92152 0.05265 5.42877 0.552971 0.454915 0.570368
5.00671 6.64614 8.33858 0.620785 -0.398450 -0.020436
4.14812 8.09256 8.57284 -0.235087 0.390044 -0.109907
3.30669 6.57205 7.86382 0.013411 -0.015360 0.212332
2.57425 9.15303 10.48827 -0.125676 -0.249001 -0.322956
2.60466 7.60722 9.51724 -0.002335 -0.039341 0.275566
1.09907 8.01840 10.62373 0.355761 0.021898 0.229309
5.11034 15.96937 9.04145 -0.100899 0.173304 0.077626
3.33611 0.45486 8.96292 0.278362 0.097805 -0.020435
4.65285 1.61645 8.70318 0.093949 -0.288780 0.260952
4.68520 0.87949 3.25919 -0.034195 0.194686 0.043309
3.84573 2.30009 2.57502 -0.457975 0.008116 -0.078550
3.05553 1.26005 3.81121 0.081571 0.106962 -0.429893
13.09618 2.20580 7.99345 0.002599 -0.094894 -0.089072
14.35586 1.58376 6.87642 -0.019698 0.068483 0.438998
13.82763 0.64822 8.29717 -0.236584 -0.147399 -0.049697
2.50479 2.24388 12.80986 0.079414 -0.122279 0.131822
2.49274 3.01757 11.18821 -0.039665 0.090165 0.442267
3.18055 3.91603 12.56328 -0.213389 -0.156184 -0.091282
11.45184 9.90281 5.96548 0.312236 -0.215155 -0.012670
12.11380 8.27560 5.37246 0.045059 0.134801 -0.075573
10.42328 8.50591 5.98481 -0.130344 0.037867 0.001135
15.53317 13.96346 9.26650 -0.212774 -0.446244 -0.114762
14.40404 14.80251 9.80880 -0.895464 0.612703 -0.033035
15.96168 12.54467 8.32419 -0.142839 -0.089244 -0.023358
15.46407 13.09176 11.80887 0.019882 0.056864 0.207449
15.60909 14.72458 12.45047 -0.145351 -0.075599 -0.068666
1.05962 13.74538 12.30889 -0.069734 0.134698 0.130080
11.56125 11.93960 11.48581 0.136451 0.089489 -0.012511
12.93033 13.05274 11.50105 -0.348058 0.076842 0.181253
13.17738 11.49319 12.23111 -0.191676 -0.276866 0.164007
6.34008 10.98545 10.22942 0.217933 -0.065457 0.322818
6.62690 11.82181 11.77731 -0.023102 -0.200855 -0.214302
7.92344 10.80287 11.11796 0.003108 -0.097395 -0.220185
6.89690 14.03489 0.95776 0.152764 -0.533778 -0.143603
6.29456 12.37238 1.29607 -0.070572 0.099865 0.127656
7.65231 12.64598 0.06026 -0.195422 0.275363 0.193876
15.41483 0.31607 7.02245 -0.018852 -0.524947 0.466770
0.45520 14.89438 6.30257 0.637818 0.641054 0.365412
1.04200 0.67960 6.71437 1.597333 1.305597 0.113306
7.44249 1.88362 12.39858 0.751558 0.868547 0.613740
4.93353 2.29491 11.75654 -0.093983 -0.121098 -0.254648
6.45490 0.35307 12.26412 -0.223405 -0.343848 0.085801
6.77955 8.32949 4.27037 0.064483 -0.080529 -0.020972
7.55021 6.77651 4.56796 -0.621498 0.410912 0.027789
5.85017 6.76202 4.14137 -0.154069 -0.821246 -0.477321
-----------------------------------------------------------------------------------
total drift: 0.011201 -0.142492 0.032073
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1791.5216120965 eV
energy without entropy= -1791.0814314495 energy(sigma->0) = -1791.37488521
d Force = 0.4921728E+01[ 0.384E+01, 0.600E+01] d Energy = 0.4914517E+01 0.721E-02
d Force = 0.8938141E+02[ 0.846E+02, 0.941E+02] d Ewald = 0.8934783E+02 0.336E-01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.67E-02
Prediction of Wavefunctions ALPHA= 1.035 BETA=-0.243
Iteration 15( 1) number of electron 1184.9999604 magnetization
Iteration 15( 2) number of electron 1184.9999609 magnetization
Iteration 15( 3) number of electron 1184.9999603 magnetization
Iteration 15( 4) number of electron 1184.9999607 magnetization
Iteration 15( 5) number of electron 1184.9999586 magnetization
Iteration 15( 6) number of electron 1184.9999619 magnetization
Iteration 15( 7) number of electron 1184.9999613 magnetization
Iteration 15( 8) number of electron 1184.9999606 magnetization
Iteration 15( 9) number of electron 1184.9999604 magnetization
Iteration 15( 10) number of electron 1184.9999600 magnetization
Iteration 15( 11) number of electron 1184.9999609 magnetization
Iteration 15( 12) number of electron 1184.9999605 magnetization
Iteration 15( 13) number of electron 1184.9999607 magnetization
Iteration 15( 14) number of electron 1184.9999604 magnetization
Iteration 15( 15) number of electron 1184.9999605 magnetization
Iteration 15( 16) number of electron 1184.9999605 magnetization
Iteration 15( 17) number of electron 1184.9999605 magnetization
Iteration 15( 18) number of electron 1184.9999605 magnetization
Iteration 15( 19) number of electron 1184.9999605 magnetization
Iteration 15( 20) number of electron 1184.9999605 magnetization
Iteration 15( 21) number of electron 1184.9999605 magnetization
Iteration 15( 22) number of electron 1184.9999605 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 15.4129076 42.0508415 -2.2361758 6.5506084 11.9595569 -9.2056000
in kB 7.0653621 19.2763382 -1.0250753 3.0028351 5.4823270 -4.2198979
external PRESSURE = 8.4388750 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.81 kB
total pressure = 11.25 kB
Total+kin. 9.526 22.130 2.085 2.896 5.784 -3.870
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23615 0.13235 2.57336 -1.190043 -1.513895 2.140460
3.47403 3.80703 8.76000 1.683490 -0.303799 -0.163550
11.03612 3.60295 8.97841 0.312787 -0.351437 0.316216
4.92976 3.82535 8.61680 1.161258 0.333186 -0.091889
11.36164 7.38839 7.45741 2.393140 -4.622440 0.233708
3.74213 5.96837 12.81294 0.148896 -0.695390 0.137432
1.12009 10.19527 12.12890 0.172495 0.070171 -0.110449
3.18827 0.59250 6.21588 1.285869 -0.587099 0.087103
10.39869 14.96860 5.30273 -0.429300 0.153398 -0.062997
3.00093 11.50534 1.13924 -2.383440 -2.018612 1.642636
10.92958 3.88427 7.72598 0.623358 -0.560970 1.126403
9.54971 9.88674 1.95777 -0.274665 1.448571 1.337402
9.70466 5.70660 1.60460 0.142084 -1.248914 -0.768881
7.25601 7.01873 11.92917 -0.752930 0.123085 0.566450
5.31251 14.36034 2.56845 -0.344704 0.628486 0.476039
4.94992 14.61650 1.35132 -3.011378 1.986778 -1.534258
12.43789 5.24096 9.47868 -0.437792 1.539000 -0.311593
12.74153 2.80383 5.50577 0.549093 0.675758 0.339398
1.48291 11.19178 11.27352 1.025191 -0.553574 0.758126
9.58453 13.75747 12.48509 -0.240587 0.130837 -0.740938
9.21278 0.28808 10.72279 0.480682 0.176606 0.708610
5.85071 10.76609 5.73879 0.799068 -0.174892 -0.243536
6.85930 5.65334 11.64335 -0.011091 0.246620 -0.999380
7.79189 7.06174 13.26225 -0.296123 0.925837 -0.083393
11.46142 10.97339 8.14997 0.215794 0.524073 0.540493
13.13232 15.99582 12.16864 0.010199 -0.697324 0.979710
1.12697 0.11151 13.51928 -0.686797 0.157611 0.703118
4.75772 12.78688 9.65346 0.217345 0.292074 -0.334920
9.53406 6.78424 4.13520 -1.235806 -0.505177 0.619063
3.56191 3.12952 5.16558 -0.134470 0.318896 -0.883903
11.12709 12.28756 1.03392 -0.548955 0.813934 0.569982
4.57369 8.83124 0.45293 0.603561 -0.118883 0.250858
14.19138 15.33063 1.53556 -0.589297 0.456510 -0.398047
5.54726 1.70576 1.14071 -0.225511 -0.238350 -0.979949
0.04745 4.32291 6.02344 0.862263 1.104751 -1.295162
14.96500 3.04063 2.97809 0.067594 -0.372553 -0.040672
1.33612 5.65435 9.17073 -0.303823 -0.704833 -0.207540
4.18833 7.21435 7.95506 0.007147 0.480825 0.822650
2.17545 8.12618 10.40000 -0.460058 -0.699118 -0.687524
4.35397 0.73060 9.29494 0.584516 -0.536973 0.514419
3.71260 1.27862 2.93929 -0.629229 0.055950 0.183742
14.03413 1.64701 7.91633 -0.324837 -0.264453 -0.307760
2.38900 3.18115 12.28720 -0.099076 0.457817 -0.377937
11.47483 8.81130 6.06976 0.169490 0.897131 -1.094173
15.11632 13.22234 8.52083 -0.214384 -1.547342 -0.059266
15.99579 13.70113 12.54549 -0.052788 0.073786 0.083122
12.66308 11.98045 11.40243 0.064732 0.009083 -0.290986
6.83958 10.88598 11.21833 0.177118 0.075772 0.222172
6.72790 13.01728 0.52988 -0.692187 0.091419 -0.509946
0.29280 16.00282 6.46573 -1.475858 1.489840 -1.028133
6.87424 1.19963 11.70091 -0.110741 -0.469122 1.278967
6.59941 7.31841 4.68851 0.531299 0.084045 0.685907
1.93996 3.09394 8.32819 -1.453758 1.852936 1.319408
15.20087 15.31506 3.04529 -0.496523 -2.068142 -0.911002
10.10481 14.71042 7.03733 -0.315271 -0.591120 -1.073168
15.19708 2.21522 9.22156 -1.544144 -1.921424 -0.652655
1.62348 14.84038 8.05504 0.321892 -1.323395 -0.862476
0.88315 4.11491 12.54949 -0.803091 1.480018 -0.498397
15.58129 5.20928 1.22372 -0.212620 1.193320 0.936679
2.07792 10.09810 1.80622 -1.262531 -1.156578 0.415942
15.45438 5.27828 4.32442 -0.261727 2.795345 -1.154332
4.40398 8.08447 3.54227 -0.126929 1.255490 -2.288306
14.72989 6.04535 6.94354 -1.683916 0.431197 -1.431025
2.96091 7.28330 11.92534 -0.193451 2.048173 -0.001781
15.56902 9.76747 12.93164 1.210397 -1.085035 0.962087
1.14839 12.43154 4.63259 0.168759 0.982291 0.529338
15.95342 9.78077 4.07288 0.290490 -0.477776 -0.179272
1.83614 9.89834 6.43920 -0.905278 1.270449 -0.523258
1.20830 0.46627 10.61611 -0.203358 0.328793 -2.033206
3.20125 15.88262 1.80502 1.514319 -0.966887 -0.543610
6.73011 2.76915 0.24639 -1.236859 3.723063 1.116115
7.78407 3.17661 2.76742 0.000078 0.243148 0.730374
7.58947 0.88581 5.16017 0.777518 -1.481514 1.020851
3.55359 14.17645 10.01849 0.225084 -0.474346 1.091882
4.37065 1.03261 11.15870 -0.277685 -1.603621 -0.070735
4.31977 4.97910 0.71304 -1.622607 0.529184 0.349399
5.67139 2.76263 6.16929 0.611115 0.868835 -2.677436
11.13374 9.17329 1.82526 1.190943 0.561916 -0.657657
12.00870 10.22059 9.84645 -1.927742 0.888509 -2.950563
4.54844 5.30981 10.44287 -1.263047 -0.567981 1.330193
3.82156 11.84995 12.17920 0.659445 -0.363570 0.946385
7.94006 10.76688 1.69501 3.890895 -1.685817 -0.815124
5.81521 10.77885 3.87868 -0.736032 1.801534 1.422085
5.55691 13.94826 4.20527 0.203200 -2.125843 2.177344
4.67704 7.37985 6.31075 -0.522311 -2.159569 -0.040452
6.30259 9.57271 12.59565 -0.285884 1.535017 -0.234736
6.25326 8.89445 10.25923 1.202811 -1.245342 0.713798
4.78948 14.40773 12.99144 -0.265079 -0.069495 -0.128531
9.55202 1.05782 1.86043 0.918259 -0.504903 -0.312807
12.24599 1.66699 12.90363 1.574900 1.369754 -0.743076
9.22602 0.11719 12.60309 0.183530 -1.256513 0.756276
10.72846 15.21585 3.56019 2.033426 0.951244 1.995430
10.06716 3.66830 6.09292 0.769440 -0.832784 1.044473
12.28544 14.56423 8.90607 2.929928 -1.286253 -1.598682
13.81757 11.91075 9.72519 -0.687234 0.878127 0.118841
11.80173 3.97581 10.65620 1.773940 -0.806643 1.255954
11.54570 6.51710 12.40133 1.674157 -0.639647 -0.341296
14.08513 9.51024 1.90173 -1.193656 -0.066052 -0.590773
8.76510 4.97061 4.73019 3.375403 1.549840 0.266068
13.39490 6.66337 2.48113 0.605965 -0.420922 -1.512409
12.52518 5.07570 7.52256 0.099184 2.286422 -1.336862
1.02599 8.36072 8.59665 -0.640701 1.207406 1.006050
10.22410 6.22287 9.36197 -0.157121 -2.576976 -1.454570
14.60777 6.92054 12.70607 -1.729286 -0.360979 0.809390
10.06076 8.56039 10.56005 -2.301414 1.444860 1.402615
15.54280 13.09458 0.63057 -1.134994 -0.522825 -1.016055
10.99077 11.49845 2.75068 0.947208 -0.251569 -0.534541
14.68408 13.95277 6.84473 -0.462397 -1.427305 0.205354
0.50807 5.31866 11.63411 0.696783 -0.360026 0.175478
1.36933 9.06927 0.88731 -0.672440 0.492794 0.037364
0.01463 3.92574 0.27709 0.547528 -0.164842 0.747304
14.16320 6.52815 3.94483 1.682372 -1.918652 0.015000
4.47391 2.01924 5.11769 -1.140199 -0.065263 1.862123
5.73868 3.14359 9.38850 -1.264705 1.337999 -0.884865
6.84962 1.42529 10.53270 0.205049 0.069641 -1.284570
9.09389 5.42491 10.13267 0.187436 0.113840 -0.227503
11.14698 1.36399 11.83104 -0.634276 0.475476 -0.911241
5.03031 10.13152 0.01122 0.156287 -1.059831 -0.077539
2.50810 9.99303 3.28223 1.554494 -0.277966 0.040929
0.59561 8.51235 3.35373 0.190541 -0.021072 -0.290387
5.74250 3.79450 4.83982 0.657381 2.825605 2.063543
0.37654 9.72733 5.64207 -0.266582 -0.747587 0.402679
4.81556 6.92064 2.60303 -0.793130 0.818423 -0.625105
4.06643 15.85848 6.07827 -0.957754 -0.684841 0.508383
5.36257 4.83012 7.90026 0.071175 -1.530781 0.468063
3.09056 10.33106 5.58825 0.299178 0.021350 0.360288
3.88940 7.84091 5.01872 -0.805327 0.820831 -0.444230
1.00827 4.28903 9.10180 -0.294285 1.410704 0.182290
4.56786 6.89826 10.39859 -0.431060 -1.631683 0.733102
2.34539 8.78399 12.64604 0.069608 -1.431144 -1.278177
5.88543 13.80498 5.76516 -0.243479 0.680582 -2.307009
5.01775 15.03063 11.48009 0.732680 1.284194 -0.088639
0.39566 11.35339 3.69918 -0.602342 -0.272541 0.599445
15.00069 0.68193 3.80560 -1.020309 1.107868 1.234210
7.47895 15.50788 1.25211 0.899614 0.441270 -2.040162
2.09557 13.77410 9.24821 1.008036 0.105985 0.956714
6.27720 7.41789 6.07959 -0.119298 -0.129680 -0.098267
1.54843 0.25891 8.73862 0.506189 0.231808 1.709966
3.86343 10.48782 11.49885 0.216201 1.222698 -0.198731
3.40852 13.39099 12.23877 -0.316320 1.493215 -0.337340
15.94926 3.27967 3.72063 -1.676752 -0.093760 -1.435869
15.65459 0.36981 10.23635 0.085013 1.128377 -0.024783
7.94343 3.77119 0.36206 0.845173 -0.283622 -0.782036
13.54993 1.97240 0.08532 -0.803507 0.161694 0.768272
8.74321 5.96663 7.84646 0.760580 -0.999134 1.225415
10.12078 6.28609 11.93495 -0.194391 -1.010585 1.180892
3.42986 4.65877 1.98106 0.476396 -0.151907 -1.606179
7.26534 2.33184 4.64287 0.488496 -1.179022 -1.378507
2.96695 5.43951 5.94226 0.723703 0.423727 0.808134
12.16930 11.30155 3.78646 -1.984130 0.202296 -0.409840
8.42586 4.10903 6.20833 -0.034394 0.389469 -1.168866
10.28941 7.33711 8.08747 -1.016217 1.613733 1.254824
11.16607 15.36458 8.16324 -1.608303 0.787256 -0.400187
8.98950 3.74012 3.65878 0.561132 1.096673 -0.656350
12.74148 6.69108 13.39078 1.370863 1.495337 -0.027930
4.95157 9.66818 3.09075 0.829161 -1.352687 0.656894
8.47677 11.18949 13.20800 0.245605 -0.456618 2.002312
5.53237 4.11880 0.14127 0.205600 -1.142832 -0.805712
7.14028 11.32701 3.02129 0.405795 -0.925209 -1.056619
8.93053 6.54942 1.60222 0.271576 0.429876 0.777625
13.57312 9.87655 9.83179 -1.148200 0.413625 -0.588642
7.63513 8.84644 9.61474 0.465074 -0.773306 -1.351072
12.09117 8.01714 2.34485 -1.531054 0.017965 1.515105
11.43550 7.72029 10.27896 -0.380098 -0.725459 0.542106
8.22773 0.57957 8.59104 -0.482586 0.733211 -1.332044
9.92570 9.85476 9.67255 2.623517 0.893305 0.475561
3.61469 12.39818 0.75859 1.409292 1.598172 -0.473724
8.05214 1.83919 1.77945 0.039913 0.042672 1.994087
12.50332 10.02700 1.20870 0.563030 -0.951707 0.960310
6.57364 4.17417 2.73987 -0.244787 -0.269332 -0.773415
7.85044 15.39475 13.41232 -0.373666 1.172899 1.010238
4.73675 9.08332 10.21420 -0.136459 0.990491 -1.264572
12.27199 13.03567 9.16308 0.265282 -1.043819 0.017114
3.25318 0.54249 12.19202 0.604842 -0.189257 0.228765
1.27656 15.07934 0.82870 1.321447 1.361301 0.719124
5.74159 13.07790 13.08496 0.520484 -1.270237 -0.465542
9.63671 15.43714 2.45241 -1.252327 0.451193 -0.586555
10.56613 1.94681 2.65217 0.154900 -0.711725 0.054730
0.84350 1.19554 2.17636 0.494125 1.064369 -0.481104
10.03998 0.84164 0.25127 -1.134564 -0.289077 -0.060144
13.22785 14.49765 6.62051 0.158529 0.072257 1.226876
10.55607 5.01285 5.35670 -1.256087 -0.694612 -0.587932
13.84309 2.56566 5.27089 -0.739575 -0.696441 -0.386725
10.53401 2.23337 5.61298 -1.329867 -1.152093 0.429082
12.26023 15.26797 3.24917 -0.311136 -0.548751 0.510062
14.09255 2.44075 10.35580 0.942183 1.811838 0.411407
1.81671 15.63285 3.60894 0.407277 -0.492006 -2.202032
12.11523 3.73749 12.25951 -1.076344 0.232693 -2.187460
11.96687 8.50191 7.45923 1.426350 1.681311 -1.747944
14.01718 5.85053 11.54636 0.196489 0.489062 0.382038
0.26236 5.31032 2.72870 0.053084 0.961932 0.977263
14.32931 7.93088 1.63906 -0.998245 -1.448442 0.560213
14.71367 8.52568 12.29629 0.527609 -0.527484 0.106530
14.01693 5.27481 1.60742 -0.205034 0.001308 -0.043360
15.55902 7.01147 5.98024 0.360823 -0.790181 0.594154
11.88460 6.02457 2.46009 0.052971 -0.660980 0.472174
14.39853 9.84304 3.46343 -0.560606 0.397760 -0.287249
14.05674 6.42258 10.24293 -1.437161 -1.138465 -1.726803
8.98362 13.72316 7.51649 0.210866 -0.128898 0.184006
2.13824 8.64271 7.52879 0.078170 -0.982624 -1.590943
13.47859 5.18469 5.75489 -0.724541 0.607595 4.395769
15.73737 6.49070 0.13693 -0.122287 -0.114128 -0.007712
9.21935 8.67972 11.84850 -0.060018 -0.315071 1.339540
0.07052 9.39466 9.22308 -0.766716 -0.757702 -0.405917
8.54253 14.15479 11.71097 0.549074 -0.472473 0.287715
15.16953 10.13769 0.78310 -1.051325 0.581363 -0.020561
0.43226 12.99565 1.88499 1.148106 -0.036046 0.692161
7.93031 0.42838 7.33475 0.435014 -0.521814 -0.366755
9.79978 11.83375 6.32186 -0.034942 0.686432 -0.186867
0.44461 2.47233 7.93354 0.470634 -1.389559 1.146520
7.20159 10.54280 0.17964 1.373817 -1.000719 -0.378793
1.39713 11.02487 7.46344 -0.015702 1.997138 1.032618
15.84137 13.55593 5.80385 -0.594779 -1.648890 -1.243276
14.08684 12.53546 0.54525 -0.274695 0.026062 -0.287185
15.10477 11.47195 10.60280 -1.102693 0.108915 1.596580
13.45964 15.14344 9.80633 0.958416 0.803361 -0.443185
1.33983 12.25575 11.59095 -0.505758 -0.691466 -0.467915
1.85670 11.00942 10.24932 0.422980 0.123040 0.313736
0.04473 11.55169 10.60630 0.937857 0.213451 -0.715316
10.32660 14.64953 12.79209 0.122096 0.031680 -0.056446
9.30232 13.37921 13.47418 0.085794 0.046321 0.094978
10.29402 13.06272 11.99299 -0.030945 0.059617 0.030709
8.37173 15.75637 10.31621 -0.141142 -0.074855 0.017315
9.29587 1.32660 10.38439 0.001518 -0.042973 0.094116
10.13062 15.77474 10.45208 0.169158 -0.032293 -0.038747
5.87169 9.73416 6.13432 0.131684 0.173874 -0.079547
6.70179 11.34569 6.12774 0.064822 -0.041982 -0.125090
4.89534 11.21999 6.01684 -0.183520 -0.002933 0.038055
5.80996 5.74466 12.07299 0.203911 -0.143637 0.109692
6.86894 5.32230 10.57370 -0.012198 0.129404 0.383875
7.36363 4.91973 12.31234 0.164093 0.087512 -0.233032
8.06287 8.05357 13.63192 -0.074522 0.015122 0.178345
7.20400 6.48090 0.35341 -0.222780 -0.095749 -0.202338
8.73962 6.51857 13.12718 -0.079383 -0.090454 -0.051772
12.23540 11.33890 7.46308 -0.034625 -0.029795 0.034456
11.00673 10.04550 7.84754 -0.268231 0.357384 -0.282683
10.68320 11.71623 8.35381 0.175553 -0.124521 -0.133873
13.86771 0.49366 11.53936 -0.005951 0.012263 0.048433
13.53151 15.46313 13.05629 -0.317184 0.254768 -0.529492
12.39125 15.43621 11.60390 0.071871 0.034366 0.364819
1.38440 15.72910 12.52354 0.020314 -0.081591 0.120656
0.11006 0.55789 13.49132 0.064440 -0.155601 0.126818
1.84104 0.91271 0.08081 -0.071712 0.197391 -0.132776
5.46129 13.13879 8.86638 -0.134976 -0.130332 0.062228
5.38688 12.65706 10.55255 0.008621 0.153149 -0.334408
4.28607 11.83491 9.34915 0.003387 0.300660 -0.092102
9.01678 7.51314 3.50192 -0.131125 -0.200728 0.206531
9.74653 7.19548 5.12091 -0.145152 -0.037811 0.050723
10.46348 6.39228 3.68817 -0.175334 0.092672 0.052221
3.70363 3.84175 6.05754 -0.174720 0.621314 -0.094578
3.65546 3.77658 4.28578 -0.132894 -0.094163 -0.058893
2.53401 2.75759 5.26293 0.117502 0.091409 0.254919
11.17199 13.37794 1.00420 -0.110149 0.194731 0.068044
12.10748 11.90945 0.72210 0.139512 0.240486 0.038463
10.29583 11.87131 0.43395 0.462448 0.194097 0.278663
3.59342 8.89329 0.93866 0.025194 -0.140293 -0.076035
4.47188 8.12449 13.25169 0.014297 0.061353 0.004350
5.29919 8.37495 1.14065 -0.073880 0.070153 0.008744
13.56204 0.23112 1.57236 0.192045 -0.165770 -0.085111
14.85734 15.41335 0.67166 0.135004 0.049149 -0.118075
13.55077 14.45349 1.44100 -0.042390 -0.142274 -0.012265
5.95144 0.74327 1.43776 0.096416 -0.161085 -0.107904
4.54411 1.67497 0.67829 0.448783 0.063707 -0.151913
5.50633 2.42431 1.98587 0.017271 -0.122779 -0.201535
0.96776 4.84454 6.38243 -0.178109 -0.241964 -0.244123
15.22922 4.22102 6.74681 0.049245 -0.019179 0.113369
0.23337 3.28114 5.77596 0.137867 -0.060159 -0.009526
13.93892 3.35250 3.24573 0.045715 0.190558 -0.259499
15.06664 2.51187 2.01262 0.078620 -0.003834 0.016631
14.41928 1.37728 3.41655 -0.338310 -0.584523 0.372993
1.63436 6.01575 8.15213 -0.063501 -0.120043 0.046947
0.44814 6.18788 9.57700 0.109505 -0.124556 0.036732
2.18916 5.80811 9.84470 -0.046778 -0.035152 0.032746
1.16664 1.31228 4.68542 0.098298 -1.027166 -0.708045
1.14554 1.92166 5.04078 -0.043165 1.317990 0.562289
15.91395 0.11057 5.42578 0.403520 0.321242 0.489093
5.01526 6.64753 8.34864 0.447220 -0.156691 -0.090711
4.12587 8.10558 8.56447 -0.116572 0.414833 -0.062314
3.31306 6.56854 7.90250 0.061009 0.023792 0.110468
2.56939 9.15496 10.45076 -0.164824 -0.558116 -0.276294
2.59356 7.56880 9.53763 0.100991 -0.128273 0.015609
1.10530 8.01434 10.63240 0.122385 -0.039359 0.230308
5.10860 15.97317 9.04406 0.036353 -0.026354 0.050012
3.34976 0.45791 8.96789 0.100973 0.072728 -0.126890
4.67659 1.60320 8.71720 0.116437 -0.005340 0.110027
4.68534 0.91899 3.27272 0.173234 0.082460 0.081066
3.80147 2.30501 2.56365 -0.369281 -0.131014 -0.094605
3.04006 1.26995 3.79852 0.089115 0.013977 -0.356667
13.09371 2.19634 7.98230 -0.197949 0.061425 -0.036028
14.36150 1.59078 6.88689 0.054283 0.012408 0.220363
13.81401 0.64595 8.28471 -0.230222 -0.207984 -0.026426
2.50337 2.26413 12.81642 0.125341 -0.580247 0.347913
2.49673 3.02159 11.20046 -0.041791 -0.000861 0.112606
3.16944 3.91937 12.56078 -0.197033 -0.119005 -0.064732
11.48194 9.91355 5.97614 0.231933 -0.219677 -0.099388
12.11147 8.28370 5.35506 0.088629 0.114602 -0.085343
10.41443 8.50745 5.96668 0.274737 0.226269 0.076910
15.51915 13.92882 9.26584 -0.016000 -0.175287 0.140211
14.43724 14.83244 9.81731 -1.981117 1.010010 -0.062426
15.95854 12.52075 8.31339 -0.156450 -0.002889 -0.017564
15.46554 13.08568 11.82011 -0.063505 -0.103139 0.041923
15.57727 14.71180 12.44563 -0.049636 -0.077454 -0.050219
1.05403 13.75634 12.31433 0.039672 0.146942 0.079975
11.54314 11.93711 11.48079 0.560926 0.104978 -0.099991
12.92529 13.05953 11.52030 -0.412845 -0.202056 0.158716
13.15093 11.47624 12.24285 -0.185876 -0.181863 0.024616
6.33496 10.98222 10.23634 0.175461 -0.096454 0.196665
6.62471 11.82320 11.76063 0.004355 -0.079006 -0.068790
7.92479 10.79627 11.10716 -0.086905 -0.061215 -0.166622
6.91899 14.02727 0.94448 -0.037511 -0.285940 0.024977
6.27998 12.37179 1.29022 0.047913 0.194072 0.083890
7.65033 12.65306 0.06795 -0.132034 0.147660 0.111784
15.41003 0.24109 7.05940 0.162390 -0.354197 0.296386
0.49066 14.94710 6.35688 0.809278 -0.482458 -0.058518
1.07984 0.69588 6.73739 -0.323164 -0.193117 -0.375055
7.47557 1.92430 12.41088 0.067552 0.112354 0.103764
4.90714 2.29830 11.69275 0.087092 0.186100 -0.025702
6.42662 0.32423 12.23018 0.235183 0.364787 -0.011953
6.76774 8.33136 4.28111 0.085500 -0.008884 -0.115287
7.54891 6.78919 4.56946 -0.188668 0.258615 0.093975
5.86520 6.72455 4.13679 0.222096 -0.301141 -0.162759
-----------------------------------------------------------------------------------
total drift: -0.035910 -0.109698 0.006412
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1796.0636454784 eV
energy without entropy= -1795.6350155978 energy(sigma->0) = -1795.92076885
d Force = 0.4531011E+01[ 0.368E+01, 0.539E+01] d Energy = 0.4542033E+01-0.110E-01
d Force = 0.7339406E+02[ 0.698E+02, 0.770E+02] d Ewald = 0.7338728E+02 0.678E-02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.69E-02
Prediction of Wavefunctions ALPHA= 1.024 BETA=-0.216
Iteration 16( 1) number of electron 1184.9999664 magnetization
Iteration 16( 2) number of electron 1184.9999659 magnetization
Iteration 16( 3) number of electron 1184.9999672 magnetization
Iteration 16( 4) number of electron 1184.9999654 magnetization
Iteration 16( 5) number of electron 1184.9999656 magnetization
Iteration 16( 6) number of electron 1184.9999666 magnetization
Iteration 16( 7) number of electron 1184.9999679 magnetization
Iteration 16( 8) number of electron 1184.9999657 magnetization
Iteration 16( 9) number of electron 1184.9999667 magnetization
Iteration 16( 10) number of electron 1184.9999661 magnetization
Iteration 16( 11) number of electron 1184.9999660 magnetization
Iteration 16( 12) number of electron 1184.9999667 magnetization
Iteration 16( 13) number of electron 1184.9999663 magnetization
Iteration 16( 14) number of electron 1184.9999661 magnetization
Iteration 16( 15) number of electron 1184.9999663 magnetization
Iteration 16( 16) number of electron 1184.9999663 magnetization
Iteration 16( 17) number of electron 1184.9999663 magnetization
Iteration 16( 18) number of electron 1184.9999663 magnetization
Iteration 16( 19) number of electron 1184.9999663 magnetization
Iteration 16( 20) number of electron 1184.9999663 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 10.7648486 35.6310263 -4.9028883 7.3383471 12.7051466 -6.9495924
in kB 4.9346661 16.3334594 -2.2475111 3.3639389 5.8241095 -3.1857316
external PRESSURE = 6.3402048 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.42 kB
total pressure = 8.76 kB
Total+kin. 7.048 18.877 0.351 3.201 6.000 -2.954
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22255 0.12189 2.57871 -1.612017 -0.965333 1.789846
3.48564 3.80545 8.75983 1.180728 -0.349495 -0.178296
11.03991 3.59624 8.99002 0.237953 -0.327872 -0.048154
4.92783 3.81868 8.61019 1.479095 0.480623 -0.084870
11.38273 7.36610 7.46427 1.838143 -3.937409 0.722222
3.73982 5.96985 12.80343 0.202952 -0.822919 0.278724
1.11995 10.19654 12.13041 0.314084 -0.086873 -0.143328
3.19396 0.59245 6.21827 1.236570 -0.564729 0.088566
10.39449 14.97027 5.30142 -0.451542 0.152064 -0.006722
2.98531 11.49577 1.15028 -1.213108 -0.275810 0.904783
10.93843 3.88090 7.73335 0.614094 -0.577367 1.221373
9.56067 9.89178 1.97315 -0.302803 1.500239 1.281724
9.70181 5.69463 1.59561 -0.205677 -0.771691 -0.739931
7.24823 7.02668 11.93346 -0.777826 -0.051215 0.373461
5.30696 14.36811 2.56633 -0.475035 0.706818 0.040035
4.92394 14.63681 1.34052 -2.880953 1.794214 -0.774504
12.43660 5.25060 9.47442 -0.381449 1.487661 -0.197042
12.74115 2.81130 5.51032 0.853702 0.588275 0.267897
1.49715 11.18307 11.27913 0.771197 -0.640126 0.806012
9.58704 13.75892 12.47925 -0.232340 0.005750 -0.471702
9.21471 0.28897 10.72524 0.458257 -0.049572 0.795156
5.85728 10.76684 5.73299 0.890106 -0.220475 -0.259316
6.86147 5.65153 11.63630 0.003522 0.431339 -0.832912
7.78704 7.06579 13.26307 -0.480094 0.929897 -0.038206
11.46468 10.97784 8.15409 0.136035 0.629472 0.405047
13.13287 15.98776 12.17503 -0.003921 -0.044682 0.276138
1.12400 0.11636 13.52197 -0.762601 0.036241 0.508904
4.75871 12.79210 9.64944 0.210302 0.325652 -0.403295
9.51964 6.78094 4.14296 -1.327066 -0.537254 0.767634
3.55648 3.13558 5.16106 0.138619 0.238929 -0.717179
11.12310 12.30212 1.04112 -0.112798 1.010071 0.811856
4.57757 8.82505 0.45570 0.601536 -0.010180 0.188263
14.18935 15.33326 1.53045 -0.513707 0.177829 -0.348670
5.54890 1.70514 1.12828 0.009418 -0.370086 -0.890173
0.05856 4.33135 6.01458 0.516876 1.132399 -1.187240
14.96273 3.03627 2.97600 -0.375170 -0.458097 -0.332479
1.33405 5.64881 9.16974 -0.279030 -0.403459 -0.291161
4.19031 7.22017 7.96298 0.439551 0.334073 0.855088
2.16979 8.11807 10.39049 -0.404510 -0.866264 -0.712164
4.36008 0.72921 9.30104 0.575571 -0.603603 0.578135
3.71062 1.27789 2.93971 -0.423653 0.140778 -0.210472
14.02886 1.64533 7.91568 -0.551184 -0.446284 0.025431
2.38342 3.18188 12.28571 -0.159287 -0.073459 0.216280
11.47612 8.82160 6.05346 0.276226 0.542116 -0.722459
15.11655 13.20626 8.51741 -0.418339 -1.580540 -0.069413
15.99429 13.69954 12.54513 -0.079633 0.148127 0.174447
12.66209 11.97884 11.40124 0.235945 -0.103621 -0.129706
6.83971 10.88483 11.21899 0.362856 -0.113356 0.317141
6.72489 13.02021 0.52847 -0.876267 -0.300146 -0.481579
0.28047 15.99853 6.44964 -0.525691 2.377861 0.027894
6.87459 1.20136 11.69414 0.162584 -0.338667 2.431227
6.60913 7.31903 4.69316 -0.549371 -0.055088 0.377491
1.93838 3.10591 8.33607 -1.496017 1.616000 1.214129
15.19706 15.30653 3.04117 -0.446766 -1.452277 -0.733083
10.10593 14.70993 7.03397 -0.527136 -0.738422 -1.087115
15.18981 2.20584 9.21561 -1.534506 -1.850642 -0.390077
1.62305 14.83779 8.05017 0.512058 -1.336582 -0.522385
0.88368 4.11838 12.54726 -0.996214 1.376261 -0.165103
15.58296 5.21378 1.22464 -0.265757 1.175073 1.124249
2.07451 10.09693 1.80815 -1.414809 -1.458878 0.535738
15.45317 5.28869 4.32054 -0.112643 2.766504 -1.193676
4.40194 8.09169 3.53629 -0.121436 1.016760 -2.191826
14.72126 6.04598 6.93875 -1.530672 0.467732 -1.357880
2.96184 7.29128 11.92967 -0.198961 1.956862 -0.245676
15.57363 9.76277 12.93427 1.126895 -1.109046 1.173801
1.14878 12.43231 4.63200 0.145034 1.121639 0.638479
15.95446 9.78015 4.07296 0.220654 -0.580189 -0.161585
1.82790 9.90978 6.44248 -0.567695 0.916560 -0.756561
1.20824 0.46761 10.60734 -0.142485 0.306223 -2.004394
3.20713 15.87840 1.80018 1.516753 -0.997704 -0.416123
6.72574 2.78565 0.25308 -1.203311 3.531773 0.965606
7.79130 3.17523 2.76942 -0.593889 0.543573 0.839036
7.59351 0.87618 5.16538 0.714960 -1.177136 0.918985
3.55377 14.17431 10.02380 0.278312 -0.450996 1.124345
4.37235 1.02678 11.15725 -0.448030 -1.744069 0.018485
4.31719 4.98194 0.71127 -1.441150 0.324041 0.318227
5.67298 2.76560 6.15919 0.684906 0.916672 -2.710159
11.13776 9.17904 1.82083 1.231386 0.239897 -0.505689
11.99666 10.22302 9.83411 -1.804776 0.768808 -2.982968
4.54208 5.30318 10.44909 -1.214194 -0.562988 1.352907
3.82496 11.85059 12.18601 0.534236 -0.015177 1.169713
7.95338 10.76131 1.69205 3.707452 -1.568885 -0.740885
5.81217 10.78610 3.88461 -0.767518 1.726911 1.085462
5.55720 13.94033 4.21171 0.051058 -2.027925 1.486988
4.67559 7.37195 6.30472 -0.862751 -2.186042 0.169780
6.30086 9.58122 12.59845 -0.235094 1.415118 -0.381070
6.25856 8.88949 10.26321 1.031923 -1.277736 0.528311
4.78780 14.40270 12.98606 -0.265398 0.060513 -0.171615
9.55264 1.05295 1.86399 0.940763 -0.264481 -0.401756
12.24617 1.67002 12.89601 1.999797 1.423639 -0.471700
9.23076 0.11245 12.60944 -0.060222 -1.340906 0.413983
10.73171 15.22034 3.56649 1.754546 1.002755 1.702619
10.06885 3.66388 6.09516 0.740954 -0.930096 1.062174
12.29283 14.56300 8.89704 2.593856 -1.444867 -1.849583
13.81799 11.91499 9.72833 -0.813827 0.775265 0.059498
11.80850 3.97509 10.65440 1.794635 -0.782900 1.211764
11.55401 6.51505 12.39921 1.291844 -0.706282 -0.442699
14.08081 9.51024 1.89723 -1.111557 -0.255998 -0.259376
8.78059 4.97294 4.73310 3.244754 1.602162 0.127586
13.39930 6.66144 2.47249 0.367334 -0.506696 -1.248813
12.52621 5.08302 7.51817 0.054486 2.320998 -1.293685
1.02665 8.36409 8.59721 -0.529776 1.270447 0.936380
10.22349 6.21356 9.35768 -0.107300 -2.379767 -1.655693
14.60108 6.91841 12.71009 -1.771836 -0.309536 0.809444
10.05578 8.56412 10.56359 -2.501366 1.431610 1.589461
15.53940 13.09406 0.62626 -0.861265 -0.578068 -0.506940
10.99211 11.49815 2.74428 0.815173 -0.225705 -0.459816
14.68332 13.94676 6.84871 -0.230001 -1.473615 -0.162456
0.51245 5.32065 11.63294 0.649709 -0.304269 0.139676
1.36022 9.06614 0.88201 -0.552819 0.719039 0.204314
0.01613 3.92921 0.28884 0.736274 -0.201234 0.395184
14.17671 6.51597 3.93694 1.500230 -1.887468 0.072554
4.46815 2.01927 5.13279 -1.327088 0.090782 1.868057
5.73687 3.14835 9.38944 -1.205528 1.202842 -0.849089
6.84964 1.42345 10.53740 0.240131 0.317757 -2.213702
9.09222 5.42422 10.13029 0.133334 0.078553 -0.125271
11.15060 1.37293 11.82818 -0.798629 0.425881 -1.076427
5.03592 10.12593 0.00795 0.060326 -1.066972 0.023294
2.52470 9.98970 3.28581 1.375363 -0.327466 -0.247724
0.59627 8.50992 3.35074 0.190273 0.111667 -0.253431
5.74434 3.81874 4.85562 0.668458 2.745931 2.042460
0.37809 9.72194 5.64360 -0.354724 -0.735142 0.305145
4.80974 6.92573 2.59458 -0.788379 0.831162 -0.558908
4.06437 15.84912 6.08173 -0.923740 -0.694363 0.493886
5.36823 4.82611 7.89949 -0.000130 -1.523568 0.424943
3.09369 10.33171 5.59243 0.151680 0.029762 0.430216
3.88949 7.84540 5.01329 -0.752441 0.764508 -0.366219
1.00753 4.29353 9.10148 -0.370166 1.095778 0.133984
4.56500 6.89180 10.40559 -0.435245 -1.476116 0.734289
2.34396 8.77174 12.63420 0.039743 -1.181309 -1.071123
5.88676 13.80782 5.76341 -0.168374 0.651597 -2.009644
5.02826 15.04184 11.47679 0.652179 1.185550 -0.008041
0.38716 11.35389 3.71085 -0.550113 -0.302526 0.478860
14.99578 0.68393 3.81910 -1.884664 1.516969 0.391551
7.48306 15.50868 1.23411 0.942869 0.524767 -1.795355
2.10408 13.77322 9.25560 0.958589 0.167896 0.941209
6.27142 7.41814 6.08127 0.074136 -0.158072 -0.134873
1.56010 0.25714 8.75192 0.419308 0.054663 1.596585
3.86412 10.49100 11.49412 0.264390 1.295314 -0.151829
3.40166 13.40606 12.23441 -0.125551 1.057957 -0.432034
15.94032 3.27871 3.71238 -1.419255 0.056404 -1.186571
15.65098 0.37908 10.24076 0.050114 1.153188 -0.110481
7.95140 3.76896 0.35601 0.917286 -0.218110 -0.720321
13.54727 1.97623 0.09462 -1.010903 0.091617 0.590392
8.74926 5.95989 7.85374 0.805101 -1.002930 1.260284
10.11624 6.27502 11.94752 0.241156 -0.913009 1.282520
3.42472 4.65448 1.98061 0.571991 -0.116776 -1.739492
7.26904 2.32363 4.63090 0.450342 -1.311389 -1.278461
2.97207 5.44300 5.94897 0.825872 0.267323 0.807237
12.15939 11.30230 3.78825 -1.895178 0.190223 -0.383106
8.42565 4.11666 6.19908 0.011254 0.260797 -1.056391
10.28574 7.34672 8.09114 -0.195453 1.507958 0.818856
11.15487 15.36575 8.15918 -1.137341 0.588315 -0.050851
8.98917 3.75148 3.64718 0.754458 1.197994 -0.457519
12.75126 6.70368 13.39360 1.275860 1.437101 -0.161820
4.95909 9.65721 3.10018 0.959212 -1.046365 0.639553
8.47584 11.18519 13.22566 0.409173 -0.375650 1.927983
5.53351 4.10641 0.13368 -0.168397 -0.732918 -0.688989
7.13964 11.31727 3.01533 0.460226 -0.954530 -1.136169
8.93509 6.55133 1.60939 0.629980 -0.006122 0.713980
13.56702 9.87800 9.82550 -1.317858 0.509688 -0.511010
7.64166 8.83955 9.59978 0.130729 -0.725843 -1.090082
12.07805 8.01352 2.35983 -1.528267 0.020515 1.442341
11.42797 7.72018 10.28268 -0.370772 -0.707298 0.619524
8.22473 0.58532 8.58285 -0.454382 0.747162 -1.175206
9.94367 9.86437 9.67388 2.664372 0.768646 0.716385
3.61893 12.40109 0.76311 0.343218 -0.039731 0.001431
8.05194 1.84418 1.79836 0.218596 -0.269683 1.754163
12.50829 10.01924 1.21589 0.520877 -0.767149 0.809784
6.57044 4.17717 2.73368 -0.014642 -0.549916 -0.746350
7.84868 15.40317 13.42392 -0.401187 1.104902 0.681243
4.73240 9.09084 10.20248 0.394706 0.876997 -1.198941
12.27439 13.02491 9.16322 0.349369 -0.434873 0.005898
3.25212 0.54356 12.19652 0.695981 -0.183604 0.172357
1.28635 15.08659 0.83818 1.460090 1.427349 0.710616
5.74288 13.07435 13.08109 0.451254 -1.141453 -0.520954
9.63313 15.44140 2.45167 -1.011908 0.308407 -0.344459
10.57106 1.94528 2.65670 0.061755 -0.840283 -0.088668
0.85026 1.19913 2.17758 0.658675 0.633743 -0.333129
10.03007 0.83531 0.23865 -0.976659 -0.079578 0.519345
13.22451 14.49934 6.62782 0.216859 0.031366 1.356087
10.54630 5.01159 5.35064 -1.069358 -0.803923 -0.476133
13.84080 2.55732 5.26693 -1.072421 -0.557398 -0.288551
10.52505 2.22201 5.61649 -1.329351 -0.967799 0.484782
12.26136 15.26466 3.25316 -0.239761 -0.537086 0.470260
14.09817 2.45626 10.36265 0.983089 1.757504 0.269177
1.81865 15.62550 3.59673 0.643442 -0.605107 -1.914092
12.10793 3.73456 12.25569 -0.983282 0.290517 -2.092327
11.97382 8.49794 7.45108 1.068600 1.146873 -1.969480
14.02198 5.85928 11.53984 0.105061 0.298990 0.582091
0.25960 5.32025 2.73556 0.090608 0.898886 0.828753
14.32270 7.92149 1.64653 -0.951125 -1.133974 0.487289
14.72131 8.51892 12.30088 0.542509 -0.371406 0.063329
14.01600 5.27664 1.60905 -0.122174 -0.057045 -0.153814
15.56595 7.00915 5.98385 0.267236 -0.834683 0.586608
11.88237 6.01821 2.46625 0.204747 -0.515910 0.439332
14.39772 9.84656 3.46222 -0.552135 0.323440 -0.404387
14.04689 6.41133 10.23920 -1.452598 -1.025468 -1.987951
8.98290 13.72115 7.51947 0.307572 -0.089409 0.114789
2.13417 8.63705 7.51583 -0.079113 -0.963718 -1.413837
13.47192 5.18811 5.78634 -0.824326 0.589291 4.350877
15.73324 6.48790 0.13371 -0.066243 -0.088137 0.029663
9.21673 8.68017 11.86276 0.120682 -0.277057 0.961981
0.06179 9.39276 9.22133 -0.699501 -0.796049 -0.426367
8.54408 14.15148 11.71148 0.480981 -0.458117 0.233303
15.15946 10.13663 0.78526 -0.909256 0.584683 -0.255049
0.43972 12.99502 1.88994 0.763888 0.006813 0.223370
7.93276 0.42431 7.32920 0.430253 -0.553832 -0.456514
9.79970 11.83834 6.31998 -0.070667 0.751800 -0.173877
0.44008 2.46195 7.93940 0.649906 -1.171991 1.259090
7.21240 10.53353 0.17214 1.239533 -1.005266 -0.172301
1.40167 11.03056 7.46212 -0.098082 2.212096 1.255165
15.83931 13.54459 5.79519 -0.809626 -1.525129 -1.039804
14.08139 12.53667 0.54239 -0.188435 0.043213 -0.260257
15.10481 11.47712 10.61143 -1.905225 0.015457 1.775264
13.45606 15.15399 9.80509 -0.804782 1.173810 -0.549665
1.26987 12.23294 11.55024 -0.428902 -0.427750 -0.322008
1.90681 11.00567 10.27803 0.455024 0.070529 0.112179
0.02095 11.56348 10.53759 1.878585 0.250070 -0.909765
10.33719 14.63615 12.77643 0.149599 0.231998 -0.007719
9.31117 13.38518 13.47653 0.089258 0.060940 -0.013929
10.30648 13.06893 12.00193 -0.037507 -0.068537 -0.072886
8.37169 15.75209 10.32417 -0.066919 -0.009812 -0.000707
9.30446 1.32412 10.39382 -0.020798 0.088716 0.032341
10.13462 15.77436 10.45649 0.112115 -0.020459 -0.030027
5.88757 9.74217 6.12904 0.143274 -0.022358 -0.022137
6.70306 11.34839 6.11324 0.212272 0.069380 -0.040784
4.90950 11.21008 6.02142 -0.424750 0.131695 0.101150
5.81407 5.73091 12.08431 0.310949 -0.173538 0.021861
6.87015 5.33059 10.56657 -0.046578 0.138826 0.327937
7.38919 4.91504 12.28567 0.112334 0.158812 -0.203932
8.05483 8.05145 0.00202 -0.038974 0.148108 0.215199
7.18969 6.49012 0.34705 -0.234824 -0.157653 -0.112073
8.72796 6.52300 13.13544 0.100381 -0.202908 -0.077905
12.24158 11.33903 7.47014 -0.028534 -0.007263 0.004021
10.97529 10.08213 7.82324 -0.239633 0.122831 -0.316598
10.69072 11.72678 8.35716 0.217066 -0.098083 -0.138831
13.86997 0.48457 11.53066 -0.208377 -0.104510 0.254826
13.52610 15.46974 13.04193 -0.017451 -0.124023 0.116550
12.38397 15.43728 11.61924 -0.013317 -0.052793 0.272903
1.37155 15.71765 12.52498 -0.003980 0.029943 0.251673
0.10410 0.55592 13.49918 0.046326 -0.203636 0.127885
1.82021 0.93151 0.06803 0.020464 0.183905 -0.079106
5.45599 13.13410 8.85584 -0.111897 -0.058360 0.002610
5.40090 12.65434 10.53256 0.026559 0.140759 -0.202234
4.27923 11.84950 9.34042 -0.033887 0.189329 -0.083276
9.00028 7.50410 3.51742 -0.216215 -0.055051 0.055836
9.73796 7.19738 5.12447 -0.134830 -0.032604 0.080737
10.44033 6.39661 3.69273 0.055068 0.034521 -0.043377
3.68606 3.89804 6.04250 -0.189118 0.621454 -0.273454
3.64444 3.75938 4.27240 -0.078661 0.008755 -0.211272
2.53469 2.76167 5.27727 0.056697 0.081317 0.307087
11.15607 13.39509 1.01115 -0.129649 0.120884 0.094877
12.11600 11.94731 0.73576 0.120126 0.199819 0.016365
10.31044 11.88016 0.44928 0.112710 0.017961 -0.035608
3.59827 8.88534 0.93608 -0.068994 -0.092401 -0.053361
4.48128 8.11866 13.25961 0.000072 -0.015643 -0.116272
5.29377 8.36769 1.14516 0.050220 0.064476 0.092890
13.55937 0.22354 1.56202 0.064959 0.041057 -0.067830
14.85686 15.41487 0.66697 0.118722 0.031663 -0.096303
13.55052 14.45119 1.44370 -0.006499 -0.082266 -0.049253
5.95429 0.73288 1.40340 0.063626 -0.018268 -0.043099
4.56137 1.67141 0.65106 0.192582 0.070212 -0.219158
5.49329 2.41849 1.97665 0.027525 -0.188380 -0.170738
0.97909 4.84373 6.36949 -0.080090 -0.133171 -0.204560
15.25058 4.21398 6.75455 0.134305 0.080151 0.034195
0.23889 3.29376 5.76836 0.162241 -0.244330 -0.077914
13.92885 3.36477 3.22222 0.222454 0.109994 -0.223401
15.06565 2.50140 2.01301 0.078958 -0.014448 0.049715
14.34166 1.36352 3.42137 0.581881 -1.497626 0.900176
1.63203 6.00965 8.14454 -0.106494 -0.103699 0.205438
0.44639 6.17715 9.58601 0.156703 -0.078105 -0.023281
2.18660 5.79791 9.84435 -0.007687 -0.003225 0.033078
1.17309 1.34983 4.68573 0.011821 1.012620 0.490932
1.14555 2.03106 5.05126 0.019201 -0.921446 -0.629920
15.92189 0.16301 5.43987 0.018868 0.201552 -0.121679
5.03628 6.64333 8.35289 -0.002890 0.253523 -0.240684
4.10595 8.12874 8.55637 0.034511 0.159592 -0.154907
3.31968 6.56680 7.93406 0.076678 0.027517 0.045909
2.56041 9.13782 10.41454 -0.012977 -0.273116 -0.182349
2.58892 7.53682 9.55286 0.123831 -0.194450 -0.116203
1.11386 8.01011 10.64630 -0.133082 -0.105072 0.218066
5.10856 15.97504 9.04760 0.151979 -0.189491 0.022033
3.36296 0.46253 8.96726 -0.061230 0.044344 -0.208281
4.69757 1.59347 8.73097 0.140868 0.191265 0.008986
4.69120 0.95022 3.28517 0.099478 0.089584 0.023998
3.75729 2.30421 2.55231 -0.239054 -0.157164 -0.142277
3.03186 1.27756 3.77752 -0.156652 -0.065631 0.039900
13.08536 2.19156 7.97306 -0.161787 0.076561 -0.015460
14.36737 1.59626 6.90176 0.168559 -0.042840 -0.189774
13.79655 0.63741 8.27484 -0.160182 -0.020468 -0.102815
2.50651 2.25945 12.83271 0.061602 -0.136908 0.049286
2.49822 3.02445 11.21303 -0.019130 -0.107695 -0.280419
3.15489 3.91783 12.55682 -0.009737 0.055064 0.020251
11.51136 9.91399 5.98052 0.172976 0.051116 -0.186201
12.11274 8.29335 5.33968 0.084135 0.094170 -0.091028
10.41717 8.51608 5.95617 0.278376 0.269748 0.081560
15.50851 13.89802 9.27002 0.028433 -0.004248 0.270134
14.39538 14.88756 9.82138 -0.177401 0.483485 -0.009438
15.95107 12.50341 8.30503 -0.053486 -0.054426 -0.060999
15.46449 13.07786 11.82960 -0.069799 -0.192833 -0.050313
15.55268 14.70002 12.44047 -0.002120 -0.044276 -0.036663
1.05132 13.76912 12.32091 0.065305 0.113914 0.037275
11.54871 11.93881 11.47384 0.319950 0.061207 -0.137333
12.90795 13.05772 11.53946 -0.330875 -0.182165 0.155315
13.12569 11.45798 12.25214 -0.167622 -0.061622 -0.133559
6.33709 10.97669 10.24787 0.008080 -0.092876 -0.104960
6.62328 11.82158 11.74632 0.016332 0.109066 0.091118
7.92287 10.78948 11.09384 -0.065908 -0.029755 -0.097047
6.93367 14.01228 0.93574 -0.166198 0.123267 0.182908
6.27105 12.37782 1.28879 0.101959 0.189762 0.074969
7.64451 12.66306 0.07721 0.063909 -0.027030 -0.025484
15.41196 0.17526 7.09589 0.270906 -0.197867 0.126628
0.54311 14.96909 6.39411 0.731713 -0.797439 -0.390078
1.09639 0.70121 6.74154 -1.092879 -0.659640 -0.490182
7.50166 1.95736 12.42320 -0.349973 -0.336877 -0.197801
4.89100 2.30693 11.64590 0.155663 0.297354 0.089232
6.41404 0.31554 12.20531 0.363769 0.499484 0.117191
6.76205 8.33241 4.28502 0.059146 -0.002827 -0.145886
7.54172 6.80692 4.57367 0.487029 -0.043528 0.127190
5.88341 6.68753 4.12808 0.497387 0.186494 0.138151
-----------------------------------------------------------------------------------
total drift: -0.059419 -0.051624 0.018847
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1800.1181935207 eV
energy without entropy= -1799.7075562377 energy(sigma->0) = -1799.98131443
d Force = 0.4057105E+01[ 0.348E+01, 0.464E+01] d Energy = 0.4054548E+01 0.256E-02
d Force = 0.4917926E+02[ 0.474E+02, 0.509E+02] d Ewald = 0.4917184E+02 0.742E-02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.66E-02
Prediction of Wavefunctions ALPHA= 1.167 BETA=-0.341
Iteration 17( 1) number of electron 1184.9999837 magnetization
Iteration 17( 2) number of electron 1184.9999839 magnetization
Iteration 17( 3) number of electron 1184.9999825 magnetization
Iteration 17( 4) number of electron 1184.9999842 magnetization
Iteration 17( 5) number of electron 1184.9999848 magnetization
Iteration 17( 6) number of electron 1184.9999818 magnetization
Iteration 17( 7) number of electron 1184.9999842 magnetization
Iteration 17( 8) number of electron 1184.9999835 magnetization
Iteration 17( 9) number of electron 1184.9999834 magnetization
Iteration 17( 10) number of electron 1184.9999836 magnetization
Iteration 17( 11) number of electron 1184.9999831 magnetization
Iteration 17( 12) number of electron 1184.9999838 magnetization
Iteration 17( 13) number of electron 1184.9999838 magnetization
Iteration 17( 14) number of electron 1184.9999835 magnetization
Iteration 17( 15) number of electron 1184.9999836 magnetization
Iteration 17( 16) number of electron 1184.9999836 magnetization
Iteration 17( 17) number of electron 1184.9999836 magnetization
Iteration 17( 18) number of electron 1184.9999836 magnetization
Iteration 17( 19) number of electron 1184.9999836 magnetization
Iteration 17( 20) number of electron 1184.9999836 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 6.6591442 31.8968799 -6.4891741 8.2599591 12.9455838 -4.1737723
in kB 3.0525885 14.6217061 -2.9746733 3.7864109 5.9343272 -1.9132803
external PRESSURE = 4.8998738 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.17 kB
total pressure = 7.07 kB
Total+kin. 4.978 16.924 -0.702 3.616 5.986 -1.831
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20827 0.11166 2.58752 -2.095829 -0.331324 1.336622
3.49730 3.80335 8.75921 0.683218 -0.387643 -0.190373
11.04330 3.59048 8.99829 0.193721 -0.363184 -0.108970
4.93053 3.81518 8.60517 1.497291 0.534641 -0.106674
11.40306 7.33909 7.47123 1.421871 -2.854763 1.101023
3.73871 5.96864 12.79733 0.178312 -0.830013 0.311827
1.12072 10.19721 12.13111 0.403925 -0.351226 -0.091846
3.20149 0.59085 6.22023 0.847375 -0.322626 0.142009
10.39021 14.97191 5.30045 -0.471961 0.150493 0.041386
2.97066 11.48809 1.16076 -0.285028 1.068543 0.327053
10.94653 3.87687 7.74206 0.586703 -0.529667 1.068776
9.56775 9.89957 1.98782 -0.142690 1.449896 1.233076
9.69919 5.68385 1.58707 -0.477869 -0.370820 -0.700774
7.24046 7.03230 11.93759 -0.744138 -0.080501 0.235867
5.30163 14.37568 2.56491 -0.620124 0.779261 -0.337427
4.89719 14.65646 1.33058 -2.712108 1.590235 -0.107914
12.43462 5.26169 9.47079 -0.304957 1.421062 -0.072904
12.74323 2.81834 5.51434 0.740161 0.585603 0.274418
1.50957 11.17501 11.28541 0.614701 -0.749868 0.540355
9.58821 13.75999 12.47372 -0.115326 -0.050615 -0.279387
9.21738 0.28948 10.72921 0.415910 -0.224735 0.725287
5.86449 10.76677 5.72809 0.601491 0.042158 -0.051798
6.86305 5.65140 11.62889 0.133592 0.648092 -0.433456
7.78221 7.07129 13.26356 -0.487333 0.802656 0.086508
11.46742 10.98280 8.15819 0.117554 0.315685 0.100417
13.13325 15.98182 12.18040 -0.149149 0.272190 0.071416
1.11974 0.11997 13.52532 -0.550582 0.113596 0.493541
4.76000 12.79678 9.64542 0.100763 0.435829 -0.459005
9.50555 6.77707 4.15070 -1.250697 -0.554773 0.778798
3.55294 3.14062 5.15580 0.320524 0.206797 -0.735973
11.11991 12.31545 1.04857 0.324127 1.166065 0.962291
4.58205 8.82054 0.45822 0.514876 -0.031211 0.100500
14.18647 15.33565 1.52579 -0.365162 -0.083804 -0.395019
5.55011 1.70367 1.11683 0.325238 -0.572464 -0.885600
0.06803 4.34058 6.00489 0.138413 0.648239 -1.243849
14.96006 3.03184 2.97358 -0.546270 -0.474784 -0.636045
1.33179 5.64368 9.16822 -0.140295 -0.183944 -0.177776
4.19296 7.22530 7.97107 0.574774 0.386218 0.698844
2.16458 8.10982 10.38165 -0.529898 -1.273197 -0.841552
4.36609 0.72652 9.30704 0.576057 -0.622833 0.368909
3.70801 1.27775 2.93944 -0.252777 0.081238 -0.359265
14.02353 1.64288 7.91528 -0.750137 -0.504070 -0.008724
2.37894 3.18221 12.28523 -0.157206 -0.558517 0.416950
11.47781 8.83055 6.03967 0.683584 0.391550 -0.425950
15.11556 13.19027 8.51476 -0.496877 -1.345365 0.109162
15.99299 13.69881 12.54535 -0.088841 0.065723 0.107405
12.66203 11.97740 11.40003 0.498392 -0.275089 -0.128622
6.84081 10.88368 11.22034 0.353365 -0.123952 0.342588
6.72028 13.02150 0.52611 -0.803665 -0.374446 -0.447655
0.27010 16.00202 6.43808 -0.249455 0.896708 0.292552
6.87530 1.20167 11.69598 0.458225 0.212328 2.090472
6.61464 7.31932 4.69757 -0.502448 -0.088700 0.242806
1.93546 3.11647 8.34320 -1.432448 1.446518 1.151432
15.19378 15.29865 3.03732 -0.319761 -0.932492 -0.606945
10.10612 14.70871 7.03026 -0.646885 -0.817600 -1.058933
15.18273 2.19687 9.21085 -1.492251 -1.783997 -0.164638
1.62334 14.83434 8.04604 0.641783 -1.251523 -0.202296
0.88288 4.12252 12.54545 -1.054299 1.179513 0.118828
15.58385 5.21842 1.22664 -0.252427 1.112339 1.205210
2.07037 10.09436 1.81017 -1.487023 -1.642182 0.692603
15.45216 5.29949 4.31632 0.054283 2.709057 -1.198267
4.40033 8.09811 3.52937 -0.169610 0.833631 -1.995917
14.71321 6.04699 6.93367 -1.395675 0.498941 -1.210030
2.96228 7.29936 11.93250 -0.141158 1.758292 -0.404561
15.57829 9.75806 12.93757 1.051386 -1.132584 1.285101
1.14923 12.43420 4.63233 0.112567 1.156533 0.658044
15.95547 9.77902 4.07283 0.144760 -0.661428 -0.145787
1.82127 9.91914 6.44395 -0.366814 0.729305 -0.790279
1.20803 0.46894 10.59864 -0.074681 0.291492 -1.937087
3.21317 15.87417 1.79619 1.452831 -1.044805 -0.305080
6.72115 2.80177 0.25906 -1.161944 3.371226 0.900526
7.79584 3.17487 2.77187 -0.949955 0.727797 0.967423
7.59727 0.86782 5.17023 0.673297 -0.951581 0.829124
3.55424 14.17223 10.02897 0.387100 -0.401244 1.179366
4.37305 1.02050 11.15623 -0.391430 -1.611857 0.155567
4.31363 4.98437 0.71037 -1.173869 0.176232 0.170434
5.67494 2.76884 6.14868 0.775818 0.947659 -2.685343
11.14212 9.18349 1.81703 1.126348 0.025970 -0.372824
11.98581 10.22569 9.82166 -1.724860 0.618992 -2.993323
4.53605 5.29773 10.45518 -1.202808 -0.629378 1.369284
3.82805 11.85104 12.19232 0.446720 0.338978 1.394921
7.96739 10.75543 1.68902 3.473191 -1.424857 -0.651941
5.80908 10.79337 3.89019 -0.762743 1.650723 0.758411
5.55747 13.93219 4.21813 -0.128970 -1.926408 0.687371
4.67352 7.36365 6.30055 -1.139537 -2.167286 0.223388
6.29934 9.58905 12.60002 -0.192290 1.321501 -0.488974
6.26361 8.88440 10.26672 0.860155 -1.295082 0.380413
4.78627 14.39914 12.98197 -0.238144 0.138502 -0.230817
9.55420 1.04912 1.86609 0.890094 -0.097561 -0.448246
12.24868 1.67390 12.88994 2.085527 1.387444 -0.417378
9.23412 0.10744 12.61451 -0.195930 -1.423975 0.145458
10.73614 15.22477 3.57307 1.348054 1.068312 1.375023
10.07095 3.65958 6.09804 0.664083 -1.038063 1.065914
12.30124 14.56040 8.88832 2.208886 -1.427999 -2.102578
13.81733 11.91898 9.73067 -0.938435 0.709875 0.015173
11.81553 3.97364 10.65454 1.791030 -0.719956 0.971946
11.56155 6.51273 12.39715 1.038234 -0.731567 -0.524655
14.07637 9.50993 1.89368 -1.006211 -0.418891 -0.007139
8.79563 4.97653 4.73535 3.099302 1.582263 -0.007591
13.40292 6.65945 2.46477 0.142136 -0.592731 -0.977468
12.52703 5.09106 7.51347 -0.003806 2.342309 -1.182731
1.02649 8.36804 8.59872 -0.312837 1.258536 0.796323
10.22293 6.20401 9.35261 -0.054269 -2.170865 -1.833479
14.59415 6.91650 12.71396 -1.787828 -0.254854 0.796402
10.04923 8.56850 10.56803 -2.502984 1.319381 1.648063
15.53593 13.09299 0.62254 -0.589548 -0.597407 -0.099571
10.99404 11.49766 2.73911 0.589336 -0.179867 -0.483507
14.68250 13.94067 6.85139 -0.052048 -1.512892 -0.377185
0.51696 5.32145 11.63238 0.586356 -0.174251 0.051337
1.35250 9.06538 0.87860 -0.523427 0.828644 0.250214
0.01874 3.93129 0.29815 0.832021 -0.176464 0.196844
14.18958 6.50325 3.93139 1.281747 -1.819854 0.077780
4.46122 2.01948 5.14759 -1.445588 0.271635 1.833404
5.73306 3.15430 9.38836 -0.987382 0.973763 -0.683680
6.85015 1.42278 10.53619 0.245565 0.284458 -2.008972
9.09130 5.42388 10.12831 0.065115 0.036681 -0.018234
11.15155 1.38027 11.82388 -0.780973 0.419463 -1.070172
5.04009 10.11968 0.00563 0.002720 -0.999476 0.088594
2.53956 9.98661 3.28789 1.235099 -0.362470 -0.458741
0.59714 8.50840 3.34806 0.185452 0.209223 -0.226400
5.74706 3.84196 4.87128 0.625742 2.651165 1.997027
0.37848 9.71651 5.64534 -0.417903 -0.708368 0.229921
4.80389 6.93114 2.58731 -0.758013 0.783573 -0.533911
4.06097 15.84091 6.08525 -0.580711 -0.943986 0.430719
5.37231 4.82004 7.89982 0.024609 -1.323156 0.272843
3.09626 10.33225 5.59635 0.042542 0.057129 0.472939
3.88799 7.85024 5.00861 -0.644743 0.690587 -0.292810
1.00623 4.29906 9.10153 -0.442742 0.712347 0.076783
4.56203 6.88406 10.41218 -0.429297 -1.263896 0.728562
2.34301 8.76042 12.62342 0.003630 -0.898147 -0.873568
5.88738 13.81122 5.75796 -0.064263 0.618123 -1.561111
5.03721 15.05241 11.47438 0.579550 1.080987 0.057840
0.37986 11.35363 3.72029 -0.475633 -0.275063 0.422480
14.98832 0.68853 3.82968 -1.278841 0.395221 0.457086
7.48799 15.51035 1.21737 0.944618 0.581319 -1.495296
2.11222 13.77293 9.26291 0.867189 0.219460 0.889538
6.26740 7.41799 6.08220 0.139094 -0.173739 -0.141582
1.56941 0.25598 8.76486 0.337386 -0.176929 1.373157
3.86516 10.49600 11.49039 0.325080 1.267380 -0.131069
3.39643 13.41915 12.23036 0.026768 0.704467 -0.513877
15.93090 3.27813 3.70395 -1.159013 0.169136 -0.934895
15.64848 0.38819 10.24372 -0.020792 1.174154 -0.192680
7.95907 3.76689 0.35014 0.955188 -0.202052 -0.704328
13.54325 1.97918 0.10257 -1.068261 0.072256 0.502913
8.75531 5.95294 7.86161 0.864440 -1.003327 1.296540
10.11346 6.26512 11.95926 0.549050 -0.846378 1.360070
3.42220 4.65114 1.97667 0.546123 -0.122063 -1.701228
7.27266 2.31496 4.61960 0.404618 -1.374295 -1.195667
2.97749 5.44609 5.95550 0.955924 0.044895 0.798487
12.14830 11.30323 3.78874 -1.721065 0.163630 -0.272552
8.42552 4.12271 6.19020 0.056571 0.159991 -0.949321
10.28267 7.35681 8.09549 0.583609 1.327941 0.414553
11.14441 15.36782 8.15614 -0.690672 0.362270 0.242253
8.99049 3.76218 3.63784 0.853675 1.264723 -0.333160
12.76098 6.71577 13.39530 1.156267 1.379562 -0.269504
4.96652 9.64710 3.10833 1.081467 -0.730214 0.619103
8.47602 11.18131 13.24243 0.567545 -0.296663 1.843072
5.53399 4.09593 0.12675 -0.491400 -0.363114 -0.591930
7.14013 11.30825 3.00866 0.479063 -0.979634 -1.185736
8.93969 6.55269 1.61605 0.906945 -0.372280 0.639840
13.55987 9.88012 9.81990 -1.436268 0.560599 -0.448645
7.64665 8.83307 9.58671 -0.088812 -0.688331 -0.878196
12.06540 8.01096 2.37365 -1.501634 0.011489 1.389685
11.42176 7.71863 10.28666 -0.448415 -0.639449 0.715908
8.22161 0.59102 8.57448 -0.423173 0.766294 -1.009178
9.96220 9.87292 9.67633 2.698563 0.692608 0.909158
3.62270 12.40311 0.76638 -0.491206 -1.285867 0.348479
8.05225 1.84722 1.81566 0.353818 -0.514171 1.543001
12.51297 10.01204 1.22277 0.477546 -0.593625 0.662389
6.56810 4.17820 2.72765 0.102899 -0.716908 -0.733282
7.84657 15.41155 13.43372 -0.413259 1.022166 0.314172
4.73007 9.09809 10.19153 0.803276 0.764970 -1.137795
12.27685 13.01623 9.16333 0.432753 -0.013252 0.003325
3.25281 0.54395 12.20013 0.708067 -0.194435 0.172019
1.29646 15.09480 0.84651 1.628445 1.419793 0.756486
5.74475 13.06941 13.07721 0.314585 -0.984822 -0.576734
9.62844 15.44512 2.45042 -0.725015 0.160960 -0.053582
10.57475 1.94244 2.65978 0.048104 -0.892631 -0.152986
0.85652 1.20304 2.17776 0.813243 0.130992 -0.132612
10.02089 0.83056 0.23060 -0.826879 0.102285 0.913642
13.22255 14.50063 6.63593 0.244736 0.010233 1.447651
10.53701 5.00900 5.34526 -0.836122 -0.854675 -0.365828
13.83691 2.55014 5.26347 -0.994578 -0.509800 -0.305036
10.51581 2.21179 5.62004 -1.311008 -0.811558 0.536836
12.26168 15.26114 3.25703 -0.082614 -0.521281 0.420795
14.10428 2.47111 10.36816 0.987761 1.709245 0.165535
1.82138 15.61893 3.58392 0.958869 -0.775641 -1.544308
12.10061 3.73305 12.24858 -0.879952 0.317942 -1.867630
11.98105 8.49746 7.44109 0.632492 0.270355 -2.111341
14.02567 5.86622 11.53633 0.021327 0.168033 0.639415
0.25779 5.32929 2.74223 0.126440 0.839761 0.683186
14.31595 7.91235 1.65293 -0.888687 -0.827204 0.419282
14.72795 8.51325 12.30433 0.559620 -0.246194 0.042186
14.01507 5.27785 1.60991 -0.058592 -0.117482 -0.235491
15.57152 7.00573 5.98768 0.215363 -0.842706 0.539575
11.88119 6.01254 2.47162 0.324709 -0.416152 0.415060
14.39598 9.84978 3.46051 -0.517996 0.258496 -0.476824
14.03675 6.40107 10.23237 -1.485969 -0.974532 -2.102751
8.98302 13.71951 7.52186 0.343360 -0.095835 0.071075
2.13107 8.63096 7.50353 -0.268882 -0.928028 -1.224632
13.46539 5.19181 5.81812 -0.931776 0.552561 4.242657
15.73011 6.48569 0.13144 -0.034163 -0.065928 0.052611
9.21508 8.67993 11.87506 0.207612 -0.230246 0.732624
0.05403 9.38974 9.21918 -0.715491 -0.750274 -0.402463
8.54619 14.14813 11.71233 0.396402 -0.440057 0.180741
15.15029 10.13708 0.78629 -0.806465 0.570712 -0.410498
0.44670 12.99459 1.89399 0.445580 0.037307 -0.156915
7.93543 0.42021 7.32424 0.426270 -0.589525 -0.543017
9.79950 11.84321 6.31826 -0.103922 0.811291 -0.165542
0.43816 2.45202 7.94625 0.738591 -1.006979 1.334650
7.22280 10.52475 0.16636 1.078141 -1.025088 -0.007153
1.40475 11.03926 7.46377 -0.114576 2.230480 1.299584
15.83614 13.53322 5.78677 -0.957683 -1.385849 -0.873175
14.07705 12.53763 0.53979 -0.157797 0.045835 -0.231525
15.10088 11.48089 10.62136 1.285854 0.319444 1.412253
13.45180 15.16406 9.80305 -2.997914 1.549560 -0.654629
1.20504 12.20223 11.51011 -0.351975 -0.036985 -0.127682
1.95816 11.00531 10.30251 0.440043 0.036215 0.088471
0.06620 11.58032 10.45768 -1.169251 -0.149361 -0.523127
10.34981 14.63418 12.76485 0.088285 0.283679 -0.010934
9.32053 13.39151 13.47777 0.081420 0.072264 -0.064068
10.31424 13.07113 12.00597 -0.051531 -0.115755 -0.119757
8.36944 15.74866 10.32991 0.082176 0.095530 0.024330
9.30998 1.32528 10.40170 -0.041705 0.087080 0.021627
10.14124 15.77340 10.45868 -0.015523 0.036697 0.003254
5.90380 9.74722 6.12449 0.141537 -0.156061 0.020945
6.71104 11.35266 6.10140 0.180661 0.079180 -0.023096
4.90562 11.20729 6.02808 -0.091353 -0.011176 0.001498
5.82738 5.71520 12.09322 0.218644 -0.187601 0.012041
6.86947 5.34120 10.57232 -0.064361 0.050447 -0.090171
7.41139 4.91694 12.25961 0.113814 0.150455 -0.130336
8.04772 8.05484 0.01383 -0.048184 0.088671 0.172487
7.17155 6.49154 0.33873 -0.135548 -0.110023 -0.116954
8.72287 6.51946 13.13882 0.015171 -0.133610 -0.063503
12.24509 11.33889 7.47538 0.007039 0.020874 -0.033822
10.94460 10.11269 7.79516 -0.085878 0.143114 -0.229012
10.70337 11.73114 8.35497 0.041366 0.139344 -0.070184
13.86468 0.47453 11.53284 -0.131151 -0.053614 0.196155
13.52162 15.47039 13.03542 0.185779 -0.338031 0.531248
12.37827 15.43630 11.63940 -0.148234 -0.152808 0.117331
1.36212 15.71037 12.53439 0.005311 0.058354 0.182960
0.10133 0.54772 13.50910 -0.114631 -0.158826 0.122745
1.80584 0.95122 0.05617 -0.056075 0.033630 -0.053098
5.44844 13.12876 8.84831 -0.019763 0.047059 -0.141408
5.41192 12.65706 10.51139 0.115962 0.087259 0.012049
4.27316 11.86635 9.33134 -0.100151 0.009787 -0.083551
8.98117 7.49573 3.53049 -0.238005 0.019887 -0.025783
9.72729 7.19767 5.12972 -0.120264 -0.018539 0.089731
10.42543 6.40088 3.69458 0.096606 0.051228 -0.048970
3.66707 3.95938 6.02253 -0.208309 0.720678 -0.367909
3.63385 3.74724 4.25570 -0.041855 -0.001536 -0.225150
2.53706 2.76732 5.29784 0.017969 0.093361 0.344386
11.14025 13.41150 1.01933 -0.142123 0.027156 0.115665
12.12616 11.98131 0.74619 0.019475 0.204596 0.032621
10.32475 11.88716 0.45918 -0.168310 -0.126532 -0.281366
3.59948 8.87653 0.93244 -0.069511 -0.052728 -0.062816
4.48808 8.11393 13.26147 0.021675 -0.021179 -0.102517
5.29153 8.36458 1.15151 0.116368 0.051255 0.123132
13.55960 0.21943 1.55229 -0.072201 0.217655 -0.065919
14.86046 15.41702 0.66037 0.012783 0.000914 0.048194
13.55013 14.44679 1.44402 0.045579 0.024252 -0.078262
5.95847 0.72475 1.37713 0.019055 0.108507 -0.017005
4.58025 1.67117 0.62409 -0.102836 0.054002 -0.306950
5.48477 2.40802 1.96430 0.004497 -0.129572 -0.019608
0.98462 4.83871 6.35333 0.176981 0.075701 -0.095767
15.27048 4.21156 6.76127 0.215050 0.148510 -0.048857
0.24827 3.29475 5.76027 0.088505 0.001107 -0.040925
13.92897 3.37730 3.19781 0.149689 0.072321 -0.136523
15.06756 2.49336 2.01494 0.060443 -0.092911 0.043201
14.30490 1.30378 3.45478 -0.041816 -0.785245 0.546575
1.62681 6.00180 8.14589 -0.070723 -0.016392 0.125712
0.45033 6.16681 9.59174 0.066498 0.033253 -0.009528
2.18449 5.79044 9.84519 -0.008314 0.005306 0.002805
1.17814 1.41064 4.70228 0.026677 0.274170 0.113097
1.14619 2.07951 5.03789 -0.020525 -0.331979 -0.256432
15.92826 0.20762 5.44601 -0.275465 0.075443 -0.460898
5.05138 6.64872 8.34795 -0.122250 0.381963 -0.188982
4.09270 8.15079 8.54537 0.145316 -0.038686 -0.198449
3.32702 6.56646 7.95840 0.066623 0.014914 0.013227
2.55348 9.11636 10.38229 0.161821 0.145009 -0.099350
2.58967 7.50725 9.56000 0.043487 -0.152138 -0.063860
1.11562 8.00355 10.66360 -0.134976 -0.135770 0.132654
5.11358 15.97009 9.05089 0.116728 -0.169387 0.033762
3.37047 0.46734 8.95988 -0.019634 0.062391 -0.204406
4.71742 1.59280 8.74122 0.101601 0.114254 0.065358
4.69873 0.97577 3.29496 -0.088122 0.132130 -0.062530
3.71740 2.29841 2.53938 -0.118844 -0.086913 -0.192745
3.02073 1.28087 3.76367 -0.239226 -0.118950 0.220059
13.07394 2.19065 7.96587 0.016101 0.007332 -0.025429
14.37722 1.59879 6.90619 0.137953 -0.066959 -0.201599
13.77860 0.63055 8.26430 -0.105733 0.098076 -0.155210
2.51083 2.25152 12.84613 -0.005336 0.286620 -0.235262
2.49866 3.02295 11.21279 -0.027310 -0.127766 -0.248621
3.14405 3.91854 12.55464 0.102217 0.151146 0.056917
11.53837 9.91602 5.97750 0.135898 0.221383 -0.236977
12.11646 8.30346 5.32553 0.038959 0.078874 -0.082348
10.42841 8.53129 5.95127 -0.025254 0.195355 0.040747
15.50176 13.87562 9.28202 -0.042659 -0.060048 0.143277
14.35923 14.94348 9.82400 2.068405 -0.032995 0.070651
15.94390 12.48907 8.29695 0.064892 -0.127323 -0.094365
15.46142 13.06581 11.83479 0.034097 -0.140006 0.002921
15.53483 14.69003 12.43553 0.004973 0.007372 -0.033341
1.05153 13.78215 12.32691 0.001198 0.057884 0.015218
11.56338 11.94207 11.46426 -0.186672 -0.013279 -0.151413
12.88441 13.05036 11.55846 -0.181426 0.016798 0.163888
13.10187 11.44273 12.25441 -0.081541 -0.032586 -0.147623
6.33890 10.96961 10.25271 -0.078526 -0.083914 -0.208816
6.62279 11.82404 11.73900 0.052927 0.131251 0.120179
7.91930 10.78358 11.08099 0.034697 -0.008151 -0.036146
6.93875 14.00555 0.93550 -0.258359 0.274143 0.188305
6.26799 12.38849 1.29025 0.068912 0.082774 0.126956
7.64244 12.66940 0.08305 0.112664 -0.099776 -0.064849
15.42237 0.12109 7.12648 0.221824 -0.086444 0.025420
0.60535 14.95848 6.40805 0.223715 0.208118 -0.601200
1.07202 0.68313 6.72824 -0.607858 -0.069899 -0.156636
7.50889 1.97006 12.42552 -0.473900 -0.486465 -0.294731
4.88451 2.32305 11.61500 0.099576 0.157325 0.092584
6.41704 0.32587 12.19123 0.201249 0.167467 0.382174
6.75992 8.33307 4.28300 0.022180 -0.067609 -0.112081
7.55271 6.81829 4.58094 0.504666 -0.015092 0.202041
5.91312 6.66697 4.12638 0.359601 0.270559 0.154322
-----------------------------------------------------------------------------------
total drift: -0.073458 -0.044239 -0.028774
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1803.9818599376 eV
energy without entropy= -1803.5895141351 energy(sigma->0) = -1803.85107800
d Force = 0.3861061E+01[ 0.337E+01, 0.435E+01] d Energy = 0.3863666E+01-0.261E-02
d Force = 0.3887788E+02[ 0.376E+02, 0.401E+02] d Ewald = 0.3890110E+02-0.232E-01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.56E-02
Prediction of Wavefunctions ALPHA= 1.101 BETA=-0.256
Iteration 18( 1) number of electron 1185.0000040 magnetization
Iteration 18( 2) number of electron 1185.0000038 magnetization
Iteration 18( 3) number of electron 1185.0000032 magnetization
Iteration 18( 4) number of electron 1185.0000045 magnetization
Iteration 18( 5) number of electron 1185.0000048 magnetization
Iteration 18( 6) number of electron 1185.0000016 magnetization
Iteration 18( 7) number of electron 1185.0000042 magnetization
Iteration 18( 8) number of electron 1185.0000040 magnetization
Iteration 18( 9) number of electron 1185.0000038 magnetization
Iteration 18( 10) number of electron 1185.0000039 magnetization
Iteration 18( 11) number of electron 1185.0000037 magnetization
Iteration 18( 12) number of electron 1185.0000040 magnetization
Iteration 18( 13) number of electron 1185.0000040 magnetization
Iteration 18( 14) number of electron 1185.0000041 magnetization
Iteration 18( 15) number of electron 1185.0000038 magnetization
Iteration 18( 16) number of electron 1185.0000039 magnetization
Iteration 18( 17) number of electron 1185.0000039 magnetization
Iteration 18( 18) number of electron 1185.0000039 magnetization
Iteration 18( 19) number of electron 1185.0000039 magnetization
Iteration 18( 20) number of electron 1185.0000039 magnetization
Iteration 18( 21) number of electron 1185.0000039 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 1.7622733 29.1150733 -9.0380287 9.9401285 12.6312014 -2.5738159
in kB 0.8078358 13.3465106 -4.1430823 4.5566099 5.7902125 -1.1798514
external PRESSURE = 3.3370880 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 1.98 kB
total pressure = 5.32 kB
Total+kin. 2.596 15.444 -2.084 4.422 5.807 -1.089
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19210 0.10332 2.59762 -2.485682 0.116923 0.951660
3.50765 3.80075 8.75823 0.288697 -0.408354 -0.188724
11.04630 3.58530 9.00397 0.170650 -0.438752 0.027464
4.93663 3.81413 8.60124 1.261155 0.522262 -0.147167
11.42174 7.31158 7.47933 1.077625 -1.743569 1.308730
3.73840 5.96547 12.79377 0.107444 -0.762623 0.267602
1.12240 10.19673 12.13136 0.493058 -0.542454 -0.043184
3.20931 0.58880 6.22206 0.381453 -0.040693 0.220248
10.38580 14.97351 5.29986 -0.489413 0.151227 0.061659
2.95925 11.48549 1.16927 0.143578 1.671949 0.072767
10.95404 3.87247 7.75134 0.546541 -0.440460 0.761770
9.57249 9.90924 2.00188 0.131549 1.326112 1.190341
9.69595 5.67500 1.57893 -0.553563 -0.194327 -0.666024
7.23277 7.03614 11.94124 -0.686924 -0.015372 0.143620
5.29605 14.38333 2.56294 -0.736411 0.829332 -0.553269
4.87027 14.67512 1.32307 -2.555319 1.395392 0.337745
12.43233 5.27367 9.46796 -0.210086 1.343990 0.055712
12.74679 2.82506 5.51802 0.377352 0.643198 0.331783
1.52029 11.16708 11.29146 0.488161 -0.595152 0.281920
9.58874 13.76063 12.46894 0.084768 -0.054840 -0.229689
9.22046 0.28922 10.73410 0.390661 -0.171708 0.636502
5.87139 10.76683 5.72439 0.422700 0.185764 0.235097
6.86457 5.65311 11.62232 0.298372 0.764980 -0.231187
7.77736 7.07750 13.26415 -0.419171 0.623922 0.204213
11.46973 10.98727 8.16144 0.040725 0.090125 -0.242243
13.13311 15.97826 12.18450 -0.265498 -0.047297 0.626905
1.11512 0.12290 13.52912 -0.381320 0.249325 0.549300
4.76122 12.80138 9.64122 0.076453 0.462513 -0.490488
9.49187 6.77272 4.15846 -1.082287 -0.470078 0.613773
3.55126 3.14485 5.14995 0.379686 0.154516 -0.908616
11.11849 12.32834 1.05664 0.272799 1.024943 0.801862
4.58672 8.81719 0.46033 0.437209 -0.165817 0.058920
14.18336 15.33715 1.52131 -0.353833 -0.056037 -0.347684
5.55188 1.70102 1.10608 0.320996 -0.599775 -1.009238
0.07528 4.34908 5.99442 0.071839 0.318689 -1.293751
14.95661 3.02732 2.97005 -0.578398 -0.526269 -0.878247
1.32976 5.63946 9.16663 -0.020691 0.014615 0.014656
4.19648 7.23009 7.97887 0.415030 0.461909 0.310218
2.15933 8.10030 10.37290 -0.607774 -1.279587 -0.943270
4.37204 0.72286 9.31242 0.565811 -0.650147 0.063120
3.70541 1.27787 2.93825 -0.458594 0.059685 -0.247369
14.01759 1.63971 7.91497 -0.692934 -0.440504 -0.368917
2.37526 3.18090 12.28603 -0.064624 -0.430826 0.102852
11.48094 8.83812 6.02850 0.974508 0.510631 -0.223683
15.11347 13.17494 8.51313 -0.454036 -1.188229 0.279195
15.99180 13.69846 12.54581 -0.099745 -0.022038 0.013711
12.66336 11.97559 11.39879 0.460137 -0.284893 -0.239864
6.84259 10.88251 11.22227 0.226728 0.020636 0.204638
6.71471 13.02139 0.52317 -0.509215 -0.185793 -0.329195
0.26190 16.00703 6.43051 -0.594071 -0.460019 -0.365677
6.87708 1.20248 11.70310 0.585435 0.698698 1.017348
6.61724 7.31929 4.70144 0.309454 -0.085344 0.276290
1.93164 3.12585 8.34973 -1.323806 1.305913 1.097914
15.19102 15.29183 3.03380 -0.152836 -0.508533 -0.524295
10.10549 14.70685 7.02631 -0.652915 -0.818261 -0.972873
15.17583 2.18825 9.20721 -1.446277 -1.715295 -0.006150
1.62431 14.83035 8.04280 0.708836 -1.149063 0.004717
0.88106 4.12692 12.54428 -1.014400 0.927478 0.348678
15.58419 5.22310 1.22952 -0.191761 1.010130 1.221209
2.06560 10.09055 1.81246 -1.479462 -1.690516 0.839501
15.45150 5.31053 4.31185 0.255675 2.582405 -1.171295
4.39896 8.10376 3.52199 -0.260655 0.703521 -1.711196
14.70571 6.04832 6.92856 -1.262023 0.535385 -1.003239
2.96244 7.30731 11.93408 -0.043711 1.489050 -0.513968
15.58293 9.75330 12.94148 1.012640 -1.184957 1.356485
1.14969 12.43693 4.63335 0.055150 1.146723 0.650049
15.95638 9.77742 4.07256 0.061794 -0.713049 -0.132930
1.81603 9.92679 6.44408 -0.279281 0.681900 -0.666989
1.20779 0.47025 10.59003 0.052869 0.291964 -1.849996
3.21928 15.86986 1.79293 1.315885 -1.086768 -0.176700
6.71644 2.81744 0.26446 -1.114503 3.278311 0.928101
7.79799 3.17548 2.77479 -1.103533 0.814686 1.113138
7.60080 0.86064 5.17473 0.653152 -0.795579 0.755679
3.55503 14.17025 10.03412 0.506058 -0.345988 1.242815
4.37310 1.01403 11.15567 -0.215737 -1.380361 0.294297
4.30965 4.98634 0.70991 -0.882629 0.089539 -0.037463
5.67728 2.77231 6.13788 0.892285 0.983896 -2.605700
11.14662 9.18674 1.81383 0.936342 -0.111024 -0.247000
11.97590 10.22836 9.80908 -1.722332 0.486915 -2.973814
4.53025 5.29303 10.46122 -1.213969 -0.741868 1.391636
3.83082 11.85176 12.19854 0.405332 0.632797 1.550701
7.98167 10.74948 1.68606 3.206733 -1.264864 -0.562975
5.80593 10.80061 3.89513 -0.713490 1.585306 0.456499
5.55752 13.92401 4.22360 -0.310255 -1.847510 -0.124373
4.67067 7.35506 6.29780 -1.335613 -2.105539 0.155756
6.29800 9.59629 12.60058 -0.151520 1.234320 -0.579478
6.26830 8.87916 10.26972 0.717698 -1.298747 0.269641
4.78488 14.39672 12.97873 -0.190466 0.207976 -0.287466
9.55639 1.04622 1.86708 0.786035 0.004048 -0.474906
12.25296 1.67835 12.88505 1.945896 1.269320 -0.525631
9.23633 0.10211 12.61837 -0.213858 -1.469287 -0.037109
10.74095 15.22925 3.57946 0.915733 1.136612 1.066903
10.07326 3.65523 6.10140 0.561104 -1.124036 1.058869
12.30995 14.55683 8.87951 1.843107 -1.319241 -2.341036
13.81574 11.92271 9.73239 -1.035241 0.638257 0.069945
11.82274 3.97174 10.65579 1.765078 -0.632194 0.585802
11.56825 6.51018 12.39503 0.913361 -0.722099 -0.575213
14.07196 9.50922 1.89109 -0.885202 -0.543651 0.183379
8.81021 4.98100 4.73697 2.943120 1.506216 -0.107037
13.40572 6.65730 2.45801 -0.047501 -0.682660 -0.718520
12.52761 5.09967 7.50865 -0.075717 2.358256 -1.019289
1.02601 8.37239 8.60076 -0.049377 1.204161 0.643305
10.22246 6.19451 9.34676 -0.027091 -1.972030 -1.981079
14.58700 6.91481 12.71771 -1.779303 -0.205622 0.781275
10.04151 8.57325 10.57320 -2.367986 1.134844 1.605346
15.53272 13.09151 0.61973 -0.368213 -0.589623 0.196977
10.99614 11.49710 2.73478 0.307493 -0.123931 -0.582909
14.68184 13.93446 6.85289 0.085144 -1.534560 -0.518040
0.52145 5.32167 11.63209 0.523617 -0.009347 -0.063049
1.34581 9.06655 0.87666 -0.547569 0.860522 0.215113
0.02236 3.93244 0.30532 0.857375 -0.105064 0.115375
14.20159 6.49023 3.92753 1.026640 -1.709294 0.045857
4.45320 2.02020 5.16214 -1.497993 0.508260 1.745767
5.72825 3.16063 9.38615 -0.668532 0.687253 -0.426859
6.85104 1.42289 10.53114 0.223506 0.072915 -1.136308
9.09076 5.42371 10.12684 0.003796 -0.000659 0.083826
11.15062 1.38648 11.81854 -0.631574 0.457252 -0.926708
5.04313 10.11306 0.00414 -0.025975 -0.873787 0.122610
2.55290 9.98361 3.28845 1.141165 -0.372890 -0.603915
0.59816 8.50772 3.34564 0.172225 0.271269 -0.210529
5.75034 3.86432 4.88680 0.517968 2.493577 1.954912
0.37789 9.71111 5.64708 -0.453293 -0.667900 0.178709
4.79807 6.93669 2.58093 -0.712832 0.696053 -0.542596
4.05730 15.83299 6.08870 -0.179220 -1.229342 0.349603
5.37533 4.81288 7.90062 0.117451 -0.984781 0.049652
3.09822 10.33276 5.60018 -0.026698 0.094992 0.487164
3.88556 7.85518 5.00460 -0.511082 0.607785 -0.230841
1.00436 4.30456 9.10173 -0.511729 0.358129 0.027336
4.55898 6.87583 10.41848 -0.420604 -1.028480 0.716942
2.34232 8.75035 12.61379 -0.039468 -0.621528 -0.686837
5.88769 13.81497 5.75077 0.054577 0.589564 -1.045228
5.04491 15.06232 11.47276 0.502129 0.961435 0.100809
0.37359 11.35287 3.72800 -0.386879 -0.215841 0.404468
14.98024 0.69268 3.83829 0.066508 -1.080087 0.857426
7.49353 15.51277 1.20212 0.919638 0.604747 -1.172950
2.11993 13.77317 9.27006 0.785183 0.257067 0.860139
6.26477 7.41752 6.08258 0.086843 -0.179123 -0.116367
1.57686 0.25477 8.77709 0.268044 -0.389429 1.167019
3.86660 10.50226 11.48741 0.387637 1.179750 -0.127995
3.39270 13.43011 12.22636 0.134372 0.437371 -0.569674
15.92166 3.27807 3.69589 -0.907750 0.267438 -0.692280
15.64662 0.39723 10.24546 -0.161718 1.103136 -0.278043
7.96662 3.76497 0.34442 0.949999 -0.232294 -0.731990
13.53812 1.98148 0.10938 -1.027035 0.100159 0.490186
8.76150 5.94581 7.87002 0.934854 -0.997135 1.339210
10.11259 6.25618 11.97061 0.730434 -0.807823 1.409244
3.42150 4.64846 1.97027 0.437740 -0.157445 -1.541338
7.27612 2.30582 4.60891 0.364612 -1.387671 -1.131783
2.98341 5.44841 5.96190 1.123901 -0.256607 0.774237
12.13667 11.30425 3.78853 -1.493492 0.130529 -0.106859
8.42555 4.12743 6.18178 0.099626 0.084304 -0.851620
10.28167 7.36688 8.09951 1.210194 1.088912 0.115038
11.13539 15.37008 8.15444 -0.378331 0.133933 0.402020
8.99323 3.77257 3.63037 0.862828 1.287119 -0.283988
12.77043 6.72742 13.39598 1.020809 1.322612 -0.354087
4.97416 9.63825 3.11553 1.180617 -0.438166 0.590611
8.47733 11.17788 13.25842 0.712522 -0.228779 1.750038
5.53331 4.08758 0.12050 -0.740078 -0.056543 -0.518091
7.14149 11.29967 3.00136 0.473451 -1.004040 -1.204176
8.94492 6.55291 1.62222 0.984353 -0.520025 0.566067
13.55170 9.88281 9.81490 -1.472801 0.610750 -0.397613
7.65008 8.82693 9.57540 -0.206601 -0.664409 -0.712947
12.05310 8.00912 2.38657 -1.453233 -0.008128 1.351476
11.41632 7.71618 10.29104 -0.569057 -0.539865 0.816264
8.21847 0.59676 8.56632 -0.390787 0.781820 -0.847685
9.98126 9.88056 9.67999 2.724082 0.650783 1.054066
3.62442 12.40190 0.76948 -0.880424 -1.852997 0.468764
8.05322 1.84837 1.83142 0.441862 -0.674288 1.370196
12.51736 10.00558 1.22914 0.430402 -0.434418 0.521801
6.56662 4.17746 2.72175 0.140051 -0.793391 -0.739442
7.84418 15.41976 13.44148 -0.421511 0.932554 -0.057291
4.73006 9.10494 10.18121 1.086288 0.662748 -1.080771
12.27953 13.00991 9.16342 0.511043 0.181385 -0.001042
3.25478 0.54383 12.20310 0.660557 -0.212897 0.213523
1.30718 15.10371 0.85413 1.802011 1.361928 0.816976
5.74676 13.06378 13.07319 0.132764 -0.839574 -0.621835
9.62353 15.44816 2.44940 -0.450156 0.025387 0.225602
10.57753 1.93851 2.66170 0.101926 -0.883747 -0.152284
0.86275 1.20615 2.17763 0.896996 -0.220155 0.036180
10.01250 0.82734 0.22667 -0.706599 0.239047 1.132714
13.22163 14.50159 6.64481 0.260212 -0.010191 1.499783
10.52854 5.00535 5.34060 -0.571873 -0.861094 -0.257769
13.83202 2.54387 5.26033 -0.675523 -0.525888 -0.389212
10.50638 2.20269 5.62373 -1.276070 -0.689740 0.580252
12.26174 15.25751 3.26070 0.106676 -0.504382 0.370052
14.11077 2.48544 10.37250 0.968771 1.664462 0.097467
1.82536 15.61255 3.57143 1.264277 -0.938010 -1.220010
12.09347 3.73262 12.23953 -0.771956 0.317963 -1.548770
11.98762 8.49767 7.42946 0.293267 -0.564227 -2.177364
14.02839 5.87161 11.53512 -0.060567 0.080929 0.557397
0.25674 5.33759 2.74850 0.165607 0.796086 0.534597
14.30920 7.90399 1.65845 -0.815595 -0.545378 0.352140
14.73393 8.50864 12.30692 0.580816 -0.141345 0.032905
14.01428 5.27848 1.61004 -0.022114 -0.163989 -0.294976
15.57601 7.00151 5.99158 0.187426 -0.814669 0.463595
11.88100 6.00757 2.47637 0.407643 -0.350508 0.396508
14.39365 9.85265 3.45827 -0.466616 0.203552 -0.510535
14.02630 6.39161 10.22305 -1.530294 -0.976647 -2.086867
8.98382 13.71812 7.52375 0.323241 -0.148885 0.045707
2.12825 8.62461 7.49205 -0.454192 -0.872618 -1.042574
13.45871 5.19565 5.85000 -1.039244 0.498648 4.063798
15.72778 6.48395 0.12991 -0.025489 -0.041095 0.060566
9.21432 8.67927 11.88551 0.221686 -0.175107 0.623130
0.04692 9.38598 9.21678 -0.784232 -0.648130 -0.356073
8.54856 14.14479 11.71333 0.287921 -0.418752 0.136027
15.14197 10.13860 0.78619 -0.740524 0.547740 -0.499237
0.45269 12.99435 1.89660 0.211214 0.050365 -0.440519
7.93826 0.41602 7.31952 0.423872 -0.622482 -0.623859
9.79914 11.84844 6.31667 -0.134885 0.867495 -0.156588
0.43830 2.44272 7.95399 0.769060 -0.885933 1.377918
7.23258 10.51625 0.16216 0.908945 -1.058397 0.124939
1.40674 11.05022 7.46767 -0.081136 2.083843 1.199217
15.83185 13.52209 5.77884 -1.061272 -1.266929 -0.730630
14.07358 12.53843 0.53742 -0.154022 0.042451 -0.210139
15.10071 11.48429 10.63149 1.839250 0.431969 1.058739
13.44247 15.17459 9.80021 -0.665242 0.975263 -0.502487
1.14632 12.17873 11.47675 -0.225927 -0.032109 -0.067381
2.01005 11.00625 10.32321 0.305023 0.049003 0.216178
0.06010 11.58756 10.38231 -1.661952 -0.302793 -0.272598
10.36191 14.64221 12.75609 -0.014833 0.218739 -0.045235
9.33003 13.39851 13.47653 0.057992 0.062286 -0.019907
10.31815 13.06888 12.00492 -0.085524 -0.071869 -0.104735
8.37054 15.74937 10.33488 0.109598 0.122805 0.012713
9.31259 1.32902 10.40814 -0.058256 -0.022270 0.055074
10.14552 15.77393 10.46038 -0.054972 0.055692 0.017924
5.92029 9.74568 6.12189 0.130367 -0.089305 -0.007553
6.72285 11.35838 6.09205 0.036884 0.012765 -0.048371
4.89976 11.20490 6.03297 0.246939 -0.154586 -0.087416
5.84431 5.69756 12.10008 0.029974 -0.191964 0.052381
6.86684 5.35057 10.57348 -0.071371 -0.000589 -0.363943
7.43128 4.92332 12.23638 0.146118 0.097317 -0.061043
8.04096 8.06025 0.02813 -0.074333 -0.042988 0.095236
7.15388 6.48891 0.32880 -0.016100 -0.031194 -0.133231
8.71968 6.51245 13.13915 -0.154742 0.009503 -0.031613
12.24787 11.33949 7.47805 0.023819 0.036044 -0.042157
10.91949 10.13961 7.76717 0.070958 0.205486 -0.111021
10.71392 11.73894 8.35104 -0.060527 0.278379 -0.019832
13.85647 0.46546 11.54095 0.081815 0.065403 -0.008528
13.52455 15.45962 13.04839 0.042423 -0.102932 0.185208
12.36920 15.43050 11.65792 -0.122052 -0.135511 0.060026
1.35547 15.70703 12.54730 0.024376 0.030387 0.008399
0.09551 0.53649 13.52039 -0.217016 -0.112132 0.111543
1.79354 0.96663 0.04580 -0.137888 -0.066595 -0.032480
5.44230 13.12647 8.83814 0.009679 0.104940 -0.198852
5.42378 12.66193 10.49643 0.118816 0.046574 0.076267
4.26542 11.87889 9.32198 -0.097843 -0.051022 -0.046389
8.95939 7.49033 3.53910 -0.149280 -0.038534 0.019362
9.71555 7.19726 5.13652 -0.108655 -0.005069 0.067488
10.41784 6.40569 3.69429 -0.025936 0.124806 0.026443
3.64637 4.02786 5.99581 -0.256939 0.952931 -0.362731
3.62479 3.73839 4.23609 -0.024164 -0.091138 -0.125327
2.53938 2.77453 5.32423 0.040792 0.139317 0.359075
11.12405 13.42430 1.02910 -0.149085 0.030703 0.124952
12.13418 12.01278 0.75483 -0.030532 0.198040 0.039000
10.32952 11.88802 0.45699 -0.009275 -0.039638 -0.178749
3.59804 8.86838 0.92770 -0.003471 -0.027537 -0.089294
4.49373 8.10979 13.25941 0.061355 0.016928 -0.003302
5.29378 8.36404 1.16022 0.080444 0.062732 0.063814
13.55737 0.22369 1.54305 -0.052421 0.157847 -0.071160
14.86350 15.41861 0.65720 -0.030769 -0.016709 0.124421
13.55136 14.44441 1.44164 0.029069 0.058867 -0.101468
5.96213 0.72248 1.35751 0.018250 0.072964 0.010407
4.59052 1.67280 0.59431 -0.099671 0.030107 -0.250067
5.47875 2.39612 1.95470 -0.026841 -0.066090 0.085811
0.99453 4.83760 6.33843 0.245615 0.171408 -0.068825
15.29208 4.21474 6.76453 0.190205 0.174274 -0.040116
0.25802 3.29551 5.75304 0.011497 0.228049 -0.010817
13.93404 3.38879 3.17555 -0.045651 0.070017 -0.056311
15.07096 2.48443 2.01777 0.031295 -0.178076 0.007535
14.27685 1.23432 3.49721 -1.447284 0.426392 -0.104798
1.62067 5.99556 8.15104 -0.004965 0.084364 -0.050746
0.45541 6.16041 9.59559 -0.033281 0.125896 0.017615
2.18269 5.78519 9.84590 -0.017490 0.000776 -0.027479
1.18270 1.46387 4.71804 0.103068 -1.198523 -0.569182
1.14598 2.10359 5.01966 -0.105114 1.042274 0.420351
15.92370 0.24247 5.43512 -0.321249 -0.084921 -0.106661
5.05826 6.66535 8.33808 0.094688 0.236598 0.021095
4.08792 8.16549 8.53078 0.176306 -0.018453 -0.117138
3.33456 6.56670 7.97649 0.058701 0.007806 0.006496
2.55385 9.10562 10.35560 0.154404 0.123107 -0.042893
2.59167 7.48074 9.56305 -0.048699 -0.082238 0.028436
1.11240 7.99428 10.68056 0.021741 -0.136177 0.003194
5.12111 15.96086 9.05440 0.006538 -0.049908 0.063257
3.37526 0.47291 8.94773 0.125694 0.095712 -0.146253
4.73520 1.59612 8.75083 0.050937 -0.060804 0.169048
4.70127 0.99870 3.29998 -0.135089 0.129181 -0.091642
3.68453 2.29131 2.52359 -0.040386 -0.031514 -0.196082
3.00469 1.27932 3.76095 -0.040880 -0.134323 0.037190
13.06620 2.19024 7.95981 0.109216 -0.015858 -0.041779
14.38895 1.59840 6.90270 -0.000464 -0.063177 0.083237
13.76206 0.62885 8.25148 -0.103954 0.022240 -0.129297
2.51379 2.25532 12.84802 -0.010138 0.204312 -0.193285
2.49808 3.01760 11.20434 -0.058774 -0.071273 0.068613
3.13959 3.92409 12.55495 0.027997 0.074919 0.007748
11.56248 9.92486 5.96742 0.098691 0.112818 -0.239191
12.12045 8.31342 5.31254 -0.011503 0.047154 -0.082149
10.43572 8.54882 5.94908 -0.222105 0.132651 0.001851
15.49545 13.85737 9.29550 -0.084279 -0.185506 -0.047770
14.40188 14.98294 9.82826 -0.168183 0.592906 0.016303
15.94086 12.47442 8.28795 0.093552 -0.115077 -0.081667
15.46032 13.05240 11.83865 0.138824 -0.038986 0.086808
15.52206 14.68304 12.43083 -0.001287 0.029008 -0.031531
1.05172 13.79352 12.33177 -0.058580 0.006701 0.004592
11.56780 11.94399 11.45227 -0.352871 -0.082208 -0.177663
12.86131 13.04557 11.57770 -0.074073 0.131877 0.163722
13.08188 11.43059 12.25114 0.027864 -0.085452 -0.040805
6.33760 10.96168 10.24927 -0.025798 -0.078753 -0.037353
6.62419 11.83019 11.73770 0.105264 0.009405 0.040850
7.91786 10.77904 11.07046 0.092315 0.007625 0.013833
6.93384 14.00979 0.94160 -0.330019 0.095550 0.045152
6.26807 12.39897 1.29553 0.016554 -0.020995 0.145447
7.64469 12.67067 0.08513 -0.020130 -0.049294 0.005903
15.43730 0.07894 7.14951 0.076756 -0.030920 -0.008508
0.65793 14.95771 6.39814 -0.199554 0.840074 -0.695577
1.03411 0.66770 6.71338 0.313108 0.818042 0.292197
7.49836 1.96308 12.41740 -0.363704 -0.397102 -0.239392
4.88312 2.33998 11.59567 -0.002137 -0.072789 0.053058
6.42592 0.33894 12.19374 -0.004758 -0.173357 0.529956
6.75910 8.33131 4.27781 -0.004540 -0.107211 -0.060817
7.57748 6.82603 4.59294 0.009775 0.234975 0.283152
5.94663 6.66107 4.13028 -0.003745 0.040564 -0.036026
-----------------------------------------------------------------------------------
total drift: -0.060304 -0.033866 -0.024649
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1807.5364713416 eV
energy without entropy= -1807.1554224307 energy(sigma->0) = -1807.40945504
d Force = 0.3551171E+01[ 0.316E+01, 0.394E+01] d Energy = 0.3554611E+01-0.344E-02
d Force = 0.3581220E+02[ 0.348E+02, 0.368E+02] d Ewald = 0.3582190E+02-0.970E-02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.60E-02
Prediction of Wavefunctions ALPHA= 1.135 BETA=-0.276
Iteration 19( 1) number of electron 1185.0000266 magnetization
Iteration 19( 2) number of electron 1185.0000252 magnetization
Iteration 19( 3) number of electron 1185.0000266 magnetization
Iteration 19( 4) number of electron 1185.0000264 magnetization
Iteration 19( 5) number of electron 1185.0000279 magnetization
Iteration 19( 6) number of electron 1185.0000243 magnetization
Iteration 19( 7) number of electron 1185.0000266 magnetization
Iteration 19( 8) number of electron 1185.0000266 magnetization
Iteration 19( 9) number of electron 1185.0000261 magnetization
Iteration 19( 10) number of electron 1185.0000266 magnetization
Iteration 19( 11) number of electron 1185.0000262 magnetization
Iteration 19( 12) number of electron 1185.0000267 magnetization
Iteration 19( 13) number of electron 1185.0000263 magnetization
Iteration 19( 14) number of electron 1185.0000265 magnetization
Iteration 19( 15) number of electron 1185.0000264 magnetization
Iteration 19( 16) number of electron 1185.0000264 magnetization
Iteration 19( 17) number of electron 1185.0000264 magnetization
Iteration 19( 18) number of electron 1185.0000264 magnetization
Iteration 19( 19) number of electron 1185.0000264 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.5036607 24.9939418 -10.9338874 11.4010843 11.7737876 -3.5032629
in kB -0.6892864 11.4573611 -5.0121544 5.2263201 5.3971693 -1.6059151
external PRESSURE = 1.9186401 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 1.84 kB
total pressure = 3.76 kB
Total+kin. 1.028 13.394 -3.131 5.127 5.431 -1.511
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.17342 0.09757 2.60761 -2.701585 0.276048 0.745074
3.51599 3.79772 8.75699 0.017453 -0.419392 -0.174193
11.04896 3.58031 9.00819 0.162879 -0.522982 0.243166
4.94458 3.81481 8.59797 0.854238 0.444613 -0.184888
11.43834 7.28672 7.48886 0.780018 -0.814191 1.358747
3.73848 5.96104 12.79192 0.016851 -0.644461 0.175774
1.12499 10.19487 12.13142 0.589158 -0.663853 -0.009273
3.21605 0.58719 6.22400 0.075375 0.111937 0.299008
10.38123 14.97509 5.29961 -0.500578 0.156850 0.057873
2.95134 11.48823 1.17567 0.103600 1.614018 0.118053
10.96102 3.86805 7.76022 0.509956 -0.334763 0.417462
9.57631 9.91997 2.01541 0.463993 1.170233 1.156422
9.69207 5.66801 1.57116 -0.444606 -0.241687 -0.643866
7.22526 7.03890 11.94430 -0.638519 0.084798 0.067342
5.28994 14.39120 2.55998 -0.806504 0.850351 -0.617623
4.84358 14.69259 1.31854 -2.409867 1.208031 0.568332
12.43009 5.28613 9.46606 -0.104088 1.259897 0.175042
12.75044 2.83174 5.52162 -0.003566 0.713230 0.402036
1.52945 11.15965 11.29665 0.278487 -0.292339 0.171190
9.58936 13.76094 12.46482 0.226602 -0.040590 -0.234919
9.22379 0.28856 10.73943 0.358538 -0.032066 0.597545
5.87759 10.76739 5.72235 0.515959 0.067265 0.382091
6.86651 5.65648 11.61690 0.395646 0.708200 -0.389470
7.77266 7.08376 13.26515 -0.423463 0.454623 0.217963
11.47153 10.99077 8.16313 -0.089892 0.256105 -0.494915
13.13228 15.97554 12.18923 -0.312915 -0.376853 1.011389
1.11071 0.12573 13.53341 -0.425264 0.280037 0.515828
4.76232 12.80601 9.63681 0.180224 0.400419 -0.518240
9.47890 6.76825 4.16583 -0.960221 -0.327743 0.459725
3.55110 3.14835 5.14317 0.422898 -0.019211 -1.093158
11.11821 12.34057 1.06474 0.019190 0.786783 0.556532
4.59133 8.81428 0.46202 0.392265 -0.289865 0.066529
14.18012 15.33808 1.51709 -0.438754 0.105949 -0.195345
5.55407 1.69742 1.09544 0.116140 -0.444983 -1.105750
0.08075 4.35615 5.98320 0.274955 0.467794 -1.231970
14.95249 3.02256 2.96505 -0.625487 -0.603788 -1.005943
1.32822 5.63642 9.16550 -0.002123 0.255231 0.117028
4.20019 7.23486 7.98542 0.279661 0.430917 -0.052268
2.15382 8.08982 10.36391 -0.527485 -0.939808 -0.989056
4.37795 0.71838 9.31652 0.522645 -0.686476 -0.105370
3.70225 1.27813 2.93669 -0.738907 0.121245 -0.233570
14.01134 1.63618 7.91372 -0.532439 -0.392178 -0.548486
2.37240 3.17874 12.28691 -0.024386 0.019498 -0.216026
11.48592 8.84505 6.01974 0.889111 0.618022 -0.114012
15.11068 13.16048 8.51272 -0.378807 -1.224540 0.297243
15.99065 13.69814 12.54619 -0.103989 -0.007491 0.025238
12.66561 11.97348 11.39723 0.123178 -0.124428 -0.291975
6.84451 10.88171 11.22425 0.198937 0.124827 0.045435
6.70925 13.02080 0.52011 -0.318547 -0.039620 -0.120698
0.25427 16.00940 6.42398 -0.347514 -0.247440 -0.768182
6.88001 1.20502 11.71112 0.331212 0.584484 0.038334
6.61999 7.31903 4.70503 0.769878 -0.040751 0.332438
1.92729 3.13423 8.35579 -1.193806 1.190961 1.062869
15.18883 15.28626 3.03062 -0.029826 -0.156609 -0.522811
10.10425 14.70452 7.02228 -0.597948 -0.766585 -0.853334
15.16909 2.17993 9.20454 -1.399202 -1.671716 0.099774
1.62586 14.82609 8.04044 0.700630 -1.049823 0.088528
0.87852 4.13122 12.54384 -0.911105 0.675613 0.511844
15.58422 5.22771 1.23307 -0.099874 0.871466 1.178767
2.06038 10.08576 1.81513 -1.405439 -1.629567 0.961150
15.45132 5.32164 4.30720 0.476697 2.394201 -1.123648
4.39765 8.10871 3.51458 -0.374495 0.636888 -1.403560
14.69876 6.04992 6.92364 -1.133134 0.585085 -0.766994
2.96250 7.31487 11.93462 0.085601 1.172326 -0.583877
15.58750 9.74843 12.94594 1.007921 -1.254632 1.399891
1.15010 12.44029 4.63487 -0.024397 1.115842 0.637469
15.95712 9.77540 4.07220 -0.030775 -0.712637 -0.114996
1.81188 9.93317 6.44339 -0.283150 0.743086 -0.456104
1.20767 0.47155 10.58156 0.169463 0.287627 -1.780867
3.22528 15.86544 1.79035 1.103615 -1.111858 -0.018807
6.71170 2.83276 0.26950 -1.064772 3.214873 1.006923
7.79826 3.17689 2.77823 -1.096457 0.808238 1.254429
7.60414 0.85446 5.17890 0.645874 -0.699739 0.697594
3.55621 14.16839 10.03934 0.599008 -0.306538 1.293136
4.37287 1.00769 11.15561 -0.019400 -1.211054 0.375068
4.30571 4.98789 0.70954 -0.605289 0.056410 -0.283599
5.68004 2.77601 6.12691 1.056088 0.990591 -2.391455
11.15101 9.18898 1.81120 0.713943 -0.182171 -0.142882
11.96665 10.23088 9.79639 -1.771004 0.375604 -2.910364
4.52459 5.28872 10.46727 -1.227145 -0.857792 1.416643
3.83332 11.85304 12.20492 0.410721 0.841205 1.614677
7.99588 10.74364 1.68323 2.935982 -1.107156 -0.472430
5.80278 10.80776 3.89927 -0.643064 1.565694 0.206942
5.55718 13.91586 4.22744 -0.484952 -1.801230 -0.863337
4.66701 7.34631 6.29598 -1.427630 -2.014126 0.029810
6.29685 9.60303 12.60030 -0.107146 1.172361 -0.645513
6.27256 8.87381 10.27222 0.633935 -1.305919 0.189593
4.78365 14.39520 12.97602 -0.130817 0.276872 -0.327788
9.55892 1.04412 1.86723 0.643406 0.051939 -0.479024
12.25839 1.68310 12.88086 1.639615 1.117425 -0.741407
9.23768 0.09649 12.62113 -0.156658 -1.465433 -0.124972
10.74554 15.23386 3.58539 0.534378 1.196648 0.797391
10.07561 3.65073 6.10510 0.442613 -1.178819 1.042804
12.31849 14.55266 8.87031 1.570078 -1.141633 -2.535806
13.81336 11.92618 9.73372 -1.073525 0.555290 0.194905
11.83009 3.96960 10.65740 1.731060 -0.532084 0.116841
11.57422 6.50747 12.39281 0.885294 -0.685492 -0.607858
14.06769 9.50805 1.88943 -0.765007 -0.626779 0.311368
8.82432 4.98605 4.73803 2.780855 1.388885 -0.180532
13.40769 6.65492 2.45224 -0.201486 -0.763310 -0.486327
12.52795 5.10874 7.50394 -0.175140 2.360557 -0.800849
1.02560 8.37699 8.60301 0.201479 1.134900 0.494129
10.22209 6.18525 9.34015 -0.026574 -1.786809 -2.104642
14.57969 6.91334 12.72137 -1.750722 -0.155286 0.764072
10.03307 8.57805 10.57887 -2.165301 0.926815 1.502055
15.52994 13.08973 0.61792 -0.202166 -0.565611 0.379903
10.99803 11.49654 2.73094 0.012260 -0.078358 -0.710023
14.68147 13.92812 6.85337 0.231541 -1.554649 -0.574671
0.52581 5.32182 11.63174 0.469821 0.151167 -0.176304
1.33979 9.06919 0.87568 -0.602007 0.844016 0.125639
0.02679 3.93306 0.31077 0.836331 -0.007665 0.115116
14.21247 6.47719 3.92482 0.746049 -1.564909 -0.006603
4.44423 2.02178 5.17637 -1.517479 0.812570 1.582199
5.72335 3.16668 9.38365 -0.311846 0.385977 -0.126604
6.85215 1.42312 10.52510 0.184376 -0.164408 -0.220097
9.09038 5.42358 10.12594 -0.047791 -0.027609 0.170013
11.14863 1.39195 11.81271 -0.414989 0.509431 -0.710527
5.04529 10.10643 0.00330 -0.032136 -0.715922 0.130762
2.56500 9.98065 3.28759 1.093057 -0.366117 -0.691569
0.59926 8.50780 3.34344 0.160084 0.292271 -0.209910
5.75380 3.88580 4.90217 0.315327 2.277820 1.868809
0.37651 9.70578 5.64872 -0.464319 -0.624587 0.150987
4.79235 6.94219 2.57515 -0.666939 0.581741 -0.577993
4.05425 15.82466 6.09194 0.060905 -1.363008 0.276131
5.37777 4.80562 7.90131 0.253083 -0.573675 -0.215956
3.09959 10.33332 5.60398 -0.066019 0.134373 0.482164
3.88273 7.86005 5.00120 -0.371269 0.526636 -0.187914
1.00194 4.30930 9.10193 -0.575256 0.111979 -0.005827
4.55588 6.86768 10.42456 -0.420139 -0.788608 0.704758
2.34175 8.74172 12.60534 -0.093130 -0.352932 -0.523134
5.88803 13.81894 5.74335 0.170793 0.572221 -0.555237
5.05156 15.07154 11.47179 0.423914 0.834829 0.119289
0.36821 11.35186 3.73447 -0.294104 -0.148494 0.404464
14.97450 0.69346 3.84636 -0.812014 -0.659001 0.277773
7.49948 15.51579 1.18857 0.880930 0.613221 -0.845079
2.12718 13.77389 9.27705 0.747717 0.276259 0.871876
6.26304 7.41681 6.08261 -0.047179 -0.175349 -0.062847
1.58285 0.25307 8.78844 0.233938 -0.530388 1.054275
3.86845 10.50928 11.48498 0.453303 1.081580 -0.126180
3.39026 13.43901 12.22225 0.203578 0.249522 -0.597681
15.91304 3.27858 3.68858 -0.726762 0.359942 -0.517896
15.64493 0.40611 10.24615 -0.308376 1.046535 -0.355430
7.97410 3.76309 0.33872 0.909598 -0.286976 -0.785614
13.53223 1.98336 0.11536 -0.909478 0.151169 0.534194
8.76796 5.93854 7.87894 1.007841 -0.994851 1.404119
10.11348 6.24799 11.98181 0.804706 -0.789784 1.429831
3.42191 4.64618 1.96240 0.283748 -0.212356 -1.306055
7.27940 2.29627 4.59877 0.325185 -1.357256 -1.086945
2.99007 5.44957 5.96817 1.358123 -0.689102 0.713953
12.12509 11.30526 3.78816 -1.251818 0.093798 0.080098
8.42577 4.13105 6.17387 0.132007 0.028787 -0.769227
10.28346 7.37649 8.10267 1.663907 0.833247 -0.059223
11.12803 15.37200 8.15404 -0.162259 -0.069342 0.482426
8.99702 3.78282 3.62435 0.800790 1.261822 -0.294433
12.77944 6.73865 13.39573 0.877844 1.268874 -0.418610
4.98218 9.63089 3.12200 1.249475 -0.205923 0.555421
8.47977 11.17490 13.27372 0.833571 -0.164504 1.671401
5.53128 4.08137 0.11487 -0.912552 0.178765 -0.469410
7.14346 11.29133 2.99354 0.456091 -1.027162 -1.199388
8.95078 6.55198 1.62789 0.873603 -0.446184 0.503874
13.54268 9.88605 9.81044 -1.448669 0.651677 -0.354520
7.65215 8.82108 9.56567 -0.249413 -0.645353 -0.585391
12.04111 8.00776 2.39879 -1.392773 -0.036669 1.322760
11.41117 7.71326 10.29593 -0.704008 -0.425323 0.910570
8.21537 0.60256 8.55860 -0.364809 0.794610 -0.718303
10.00081 9.88748 9.68486 2.742153 0.627526 1.157093
3.62383 12.39716 0.77271 -0.867647 -1.832406 0.395996
8.05484 1.84779 1.84576 0.485726 -0.744805 1.242685
12.52145 9.99997 1.23486 0.378275 -0.295426 0.395410
6.56583 4.17526 2.71592 0.120084 -0.799227 -0.766734
7.84156 15.42768 13.44702 -0.424949 0.832888 -0.400905
4.73231 9.11131 10.17145 1.256731 0.577527 -1.030585
12.28255 13.00569 9.16348 0.567473 0.285211 0.005573
3.25759 0.54330 12.20572 0.573975 -0.237824 0.286094
1.31875 15.11304 0.86138 1.965145 1.286523 0.850834
5.74850 13.05793 13.06898 -0.069084 -0.715312 -0.651826
9.61902 15.45042 2.44913 -0.216316 -0.084350 0.458017
10.57977 1.93382 2.66278 0.196021 -0.839429 -0.112167
0.86916 1.20796 2.17760 0.912407 -0.348428 0.132293
10.00493 0.82549 0.22617 -0.626749 0.316536 1.189633
13.22151 14.50227 6.65441 0.233781 -0.018788 1.542454
10.52118 5.00090 5.33667 -0.292656 -0.843164 -0.151798
13.82705 2.53821 5.25723 -0.342691 -0.555216 -0.463097
10.49686 2.19463 5.62762 -1.228833 -0.605734 0.610462
12.26201 15.25381 3.26415 0.281218 -0.487221 0.327309
14.11751 2.49935 10.37587 0.925159 1.625427 0.059409
1.83089 15.60595 3.55978 1.489717 -1.037279 -1.037700
12.08666 3.73297 12.22972 -0.663099 0.298238 -1.166130
11.99301 8.49665 7.41645 0.105161 -1.166134 -2.180973
14.03024 5.87570 11.53540 -0.142702 0.028591 0.384603
0.25633 5.34530 2.75417 0.211256 0.766300 0.386638
14.30259 7.89677 1.66320 -0.740356 -0.308579 0.294701
14.73950 8.50498 12.30887 0.598247 -0.062687 0.032851
14.01366 5.27860 1.60952 -0.008439 -0.194188 -0.336735
15.57967 6.99673 5.99539 0.180154 -0.766119 0.367603
11.88172 6.00321 2.48066 0.459084 -0.311017 0.382984
14.39098 9.85517 3.45558 -0.404903 0.158315 -0.510101
14.01551 6.38268 10.21191 -1.575514 -1.010016 -1.976635
8.98507 13.71680 7.52522 0.276667 -0.217695 0.037145
2.12526 8.61817 7.48153 -0.611004 -0.805623 -0.883528
13.45169 5.19948 5.88167 -1.132408 0.430404 3.813622
15.72602 6.48259 0.12892 -0.035205 -0.014881 0.057739
9.21423 8.67843 11.89442 0.182208 -0.117484 0.607285
0.04010 9.38190 9.21430 -0.875605 -0.526394 -0.299624
8.55088 14.14148 11.71434 0.184411 -0.400055 0.098942
15.13436 10.14084 0.78507 -0.706955 0.518146 -0.526205
0.45749 12.99428 1.89758 0.056175 0.052465 -0.627226
7.94120 0.41167 7.31478 0.427703 -0.651815 -0.677933
9.79859 11.85405 6.31518 -0.157940 0.916162 -0.147188
0.44001 2.43410 7.96251 0.756208 -0.785555 1.399022
7.24159 10.50785 0.15936 0.748058 -1.095371 0.224059
1.40802 11.06254 7.47301 -0.016706 1.827944 1.002675
15.82652 13.51135 5.77155 -1.118435 -1.169202 -0.633080
14.07074 12.53909 0.53525 -0.158347 0.036328 -0.192667
15.10442 11.48766 10.64108 0.253520 0.355912 1.231944
13.43430 15.18428 9.79710 0.392688 0.763983 -0.407956
1.09602 12.16054 11.45022 -0.041971 -0.261029 -0.086778
2.05800 11.00858 10.34549 0.162439 0.067862 0.287561
0.00023 11.58273 10.31834 -0.044362 -0.231803 -0.619256
10.37022 14.65534 12.74820 -0.090145 0.118336 -0.077757
9.33888 13.40569 13.47497 0.038868 0.049340 0.045280
10.31815 13.06484 12.00066 -0.093116 -0.005369 -0.068595
8.37500 15.75397 10.33892 0.023685 0.070935 -0.032761
9.31255 1.33100 10.41467 -0.056981 -0.082833 0.081986
10.14681 15.77618 10.46222 0.005118 0.025334 0.006891
5.93664 9.74158 6.11974 0.118648 0.050140 -0.061718
6.73267 11.36298 6.08363 -0.052637 -0.022488 -0.051000
4.90373 11.19800 6.03361 0.253804 -0.139115 -0.058192
5.85764 5.67832 12.10682 -0.090659 -0.188532 0.076588
6.86255 5.35738 10.56219 -0.068620 0.054071 -0.209771
7.45064 4.93122 12.21742 0.159987 0.058769 -0.042996
8.03356 8.06275 0.04173 -0.078982 -0.082177 0.049446
7.14047 6.48596 0.31713 0.039310 0.005800 -0.088644
8.71221 6.50766 13.13835 -0.195173 0.088326 -0.003507
12.25070 11.34112 7.47859 0.014265 0.036968 -0.019969
10.90357 10.16607 7.74308 0.105982 0.134576 -0.064814
10.71959 11.75390 8.34752 0.035041 0.178671 -0.027073
13.85323 0.46104 11.54657 0.139446 0.078420 -0.082628
13.52810 15.44833 13.06401 -0.123748 0.157371 -0.207874
12.35852 15.42176 11.67342 0.015364 -0.035427 0.080729
1.35143 15.70562 12.55698 0.011373 0.021317 -0.093505
0.08403 0.52458 13.53233 -0.155548 -0.114278 0.091706
1.78000 0.97563 0.03716 -0.127897 -0.013302 -0.004378
5.43816 13.12829 8.82410 -0.051124 0.096936 -0.127976
5.43637 12.66703 10.48809 0.021457 0.035132 -0.025331
4.25653 11.88632 9.31361 -0.024451 0.015321 0.019666
8.93855 7.48511 3.54602 -0.050571 -0.112070 0.084888
9.70338 7.19679 5.14372 -0.099927 0.006113 0.029764
10.41145 6.41335 3.69497 -0.123885 0.169724 0.090030
3.62272 4.10950 5.96425 -0.389441 1.379143 -0.262864
3.61738 3.72890 4.21764 -0.008706 -0.137315 -0.066274
2.54243 2.78442 5.35541 0.067173 0.193052 0.370720
11.10728 13.43465 1.04039 -0.149917 0.085949 0.127388
12.13899 12.04230 0.76243 -0.000276 0.176692 0.028357
10.33269 11.88732 0.44943 0.261747 0.117748 0.037069
3.59688 8.86153 0.92128 0.043700 -0.011738 -0.094143
4.49989 8.10735 13.25780 0.093245 0.021505 0.066267
5.29810 8.36574 1.16868 0.016126 0.071821 -0.009976
13.55399 0.23206 1.53394 0.050342 -0.015235 -0.066831
14.86468 15.41921 0.65903 0.017693 -0.018947 0.078327
13.55322 14.44463 1.43653 -0.041889 0.025387 -0.122341
5.96541 0.72325 1.34358 0.043924 -0.048840 0.026461
4.59468 1.67498 0.56429 0.084105 0.000749 -0.097190
5.47347 2.38525 1.95057 -0.041383 -0.079998 0.044849
1.00993 4.84250 6.32528 0.063584 0.115265 -0.143009
15.31415 4.22287 6.76556 0.104404 0.168739 0.030905
0.26551 3.30367 5.74742 -0.015092 0.147829 -0.050886
13.93621 3.39949 3.15747 -0.153166 0.045690 -0.031780
15.07448 2.47199 2.02009 -0.002441 -0.212238 -0.016118
14.20817 1.19796 3.52461 -0.624265 -0.167138 0.294721
1.61603 5.99383 8.15311 0.027209 0.127501 -0.123023
0.45799 6.15995 9.59897 -0.041807 0.137555 0.003775
2.18079 5.78140 9.84549 -0.004633 -0.005347 -0.032716
1.18945 1.46265 4.71054 0.015016 0.551750 0.260503
1.14231 2.15588 5.02040 0.016894 -0.752521 -0.408585
15.90968 0.26503 5.42363 -0.306393 -0.140995 0.296739
5.06643 6.68535 8.33160 0.297593 0.072538 0.188177
4.09033 8.17558 8.51625 0.146964 0.114576 0.007585
3.34200 6.56714 7.98988 0.058160 0.004143 0.025813
2.55927 9.10190 10.33473 0.022177 -0.194872 0.000758
2.59150 7.45869 9.56622 -0.079148 -0.071018 0.047702
1.11079 7.98299 10.69302 0.101560 -0.131064 -0.085331
5.12681 15.95248 9.05907 -0.042102 0.013838 0.067522
3.38294 0.48015 8.93400 0.182851 0.095598 -0.106314
4.74984 1.59651 8.76346 0.057272 -0.118884 0.195437
4.69861 1.01970 3.30058 -0.033189 0.086197 -0.068601
3.65924 2.28509 2.50556 -0.002930 -0.039722 -0.146111
2.99165 1.27371 3.76021 0.127134 -0.114579 -0.143691
13.06420 2.18941 7.95400 0.059175 0.035672 -0.050226
14.39748 1.59601 6.90293 -0.072448 -0.053543 0.186495
13.74656 0.62835 8.23784 -0.121104 -0.095401 -0.084404
2.51560 2.26489 12.84296 0.023617 -0.144343 0.033719
2.49569 3.01133 11.20048 -0.069318 -0.023459 0.228745
3.13728 3.93063 12.55543 -0.091557 -0.044172 -0.057240
11.58333 9.93506 5.95210 0.070834 -0.062945 -0.201234
12.12298 8.32224 5.30033 -0.051036 0.000656 -0.092412
10.43363 8.56601 5.94755 -0.080187 0.150874 -0.013922
15.48804 13.83790 9.30372 -0.087931 -0.192474 -0.109521
14.42732 15.03144 9.83190 -1.134722 0.820376 -0.011209
15.94177 12.45993 8.27867 0.022442 -0.037007 -0.047071
15.46415 13.04134 11.84436 0.150480 -0.007971 0.079792
15.51271 14.67891 12.42636 -0.001079 0.006033 -0.028576
1.04991 13.80203 12.33546 -0.051151 -0.024248 -0.004880
11.55925 11.94265 11.43762 -0.079087 -0.126733 -0.201699
12.84201 13.04649 11.59717 -0.042365 0.039758 0.137973
13.06826 11.41890 12.24740 0.078477 -0.117998 0.028981
6.33580 10.95328 10.24552 0.043232 -0.062340 0.147444
6.62873 11.83498 11.73811 0.133522 -0.075727 -0.029263
7.91989 10.77598 11.06326 0.052541 0.020099 0.056806
6.91926 14.01607 0.94755 -0.340873 -0.100498 -0.099257
6.26868 12.40591 1.30423 0.006675 -0.043352 0.060274
7.64565 12.66995 0.08685 -0.128350 0.023251 0.072012
15.45073 0.04721 7.16599 -0.050939 -0.034582 -0.009530
0.68956 14.98517 6.36773 -0.276381 0.712701 -0.686338
1.01695 0.68374 6.71230 0.229183 0.762306 0.293707
7.47856 1.94475 12.40350 -0.061528 -0.084749 -0.030977
4.88203 2.34988 11.58337 -0.073831 -0.227814 0.022777
6.43223 0.34267 12.21324 -0.018350 -0.106337 0.360160
6.75836 8.32644 4.27200 -0.023294 -0.064570 -0.030195
7.59584 6.83951 4.61112 -0.237907 0.311234 0.290513
5.97091 6.65813 4.13192 -0.227650 -0.157446 -0.170582
-----------------------------------------------------------------------------------
total drift: -0.084610 0.021381 -0.068835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1810.9673769031 eV
energy without entropy= -1810.5813455608 energy(sigma->0) = -1810.83869979
d Force = 0.3430981E+01[ 0.315E+01, 0.372E+01] d Energy = 0.3430906E+01 0.750E-04
d Force = 0.2944513E+02[ 0.287E+02, 0.302E+02] d Ewald = 0.2944772E+02-0.259E-02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.73E-02
Prediction of Wavefunctions ALPHA= 1.096 BETA=-0.170
Iteration 20( 1) number of electron 1185.0000389 magnetization
Iteration 20( 2) number of electron 1185.0000374 magnetization
Iteration 20( 3) number of electron 1185.0000398 magnetization
Iteration 20( 4) number of electron 1185.0000384 magnetization
Iteration 20( 5) number of electron 1185.0000387 magnetization
Iteration 20( 6) number of electron 1185.0000379 magnetization
Iteration 20( 7) number of electron 1185.0000394 magnetization
Iteration 20( 8) number of electron 1185.0000385 magnetization
Iteration 20( 9) number of electron 1185.0000386 magnetization
Iteration 20( 10) number of electron 1185.0000394 magnetization
Iteration 20( 11) number of electron 1185.0000384 magnetization
Iteration 20( 12) number of electron 1185.0000390 magnetization
Iteration 20( 13) number of electron 1185.0000386 magnetization
Iteration 20( 14) number of electron 1185.0000389 magnetization
Iteration 20( 15) number of electron 1185.0000387 magnetization
Iteration 20( 16) number of electron 1185.0000388 magnetization
Iteration 20( 17) number of electron 1185.0000388 magnetization
Iteration 20( 18) number of electron 1185.0000388 magnetization
Iteration 20( 19) number of electron 1185.0000388 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -2.3645308 24.8958418 -9.8935050 11.5999408 11.6665149 -5.0154296
in kB -1.0839140 11.4123915 -4.5352374 5.3174770 5.3479949 -2.2991007
external PRESSURE = 1.9310800 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 1.75 kB
total pressure = 3.68 kB
Total+kin. 0.515 13.292 -2.755 5.219 5.396 -2.250
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.15224 0.09414 2.61700 -2.702440 0.145751 0.801273
3.52214 3.79434 8.75561 -0.137764 -0.431910 -0.152145
11.05136 3.57520 9.01196 0.158487 -0.591054 0.420008
4.95278 3.81655 8.59506 0.393158 0.323192 -0.207205
11.45265 7.26626 7.49961 0.544172 -0.126908 1.279996
3.73858 5.95601 12.79105 -0.077017 -0.511305 0.059582
1.12853 10.19167 12.13144 0.671034 -0.773259 0.029101
3.22120 0.58632 6.22625 0.020572 0.060587 0.337617
10.37649 14.97669 5.29958 -0.503822 0.167332 0.040319
2.94584 11.49473 1.18068 -0.273156 1.108298 0.371974
10.96754 3.86389 7.76787 0.482129 -0.236958 0.135001
9.58039 9.93107 2.02854 0.795537 1.013904 1.126244
9.68799 5.66223 1.56368 -0.240915 -0.411011 -0.636025
7.21799 7.04115 11.94673 -0.607399 0.178625 0.007631
5.28323 14.39933 2.55609 -0.835309 0.848653 -0.585480
4.81734 14.70872 1.31680 -2.262172 1.021793 0.623631
12.42815 5.29874 9.46515 0.005366 1.167468 0.285019
12.75309 2.83862 5.52538 -0.212810 0.739031 0.431817
1.53692 11.15341 11.30093 0.063107 -0.158855 0.165006
9.59044 13.76105 12.46115 0.252569 -0.029081 -0.195892
9.22723 0.28799 10.74499 0.286624 -0.000336 0.563661
5.88355 10.76799 5.72192 0.712656 -0.121990 0.334330
6.86902 5.66092 11.61185 0.366347 0.563222 -0.568516
7.76805 7.08960 13.26649 -0.520461 0.318028 0.146036
11.47260 10.99405 8.16299 -0.161606 0.560283 -0.668449
13.13080 15.97250 12.19550 -0.274273 -0.297807 0.827574
1.10629 0.12858 13.53799 -0.527998 0.197192 0.362618
4.76363 12.81051 9.63214 0.280496 0.353185 -0.547175
9.46674 6.76407 4.17249 -0.901914 -0.210866 0.440689
3.55215 3.15087 5.13517 0.472980 -0.488067 -1.283497
11.11807 12.35171 1.07222 -0.030513 0.719846 0.472915
4.59580 8.81135 0.46345 0.354367 -0.328881 0.078937
14.17653 15.33906 1.51345 -0.477885 0.141200 -0.048620
5.55600 1.69355 1.08459 0.051913 -0.307412 -1.058223
0.08553 4.36262 5.97157 0.434879 0.700063 -1.132398
14.94774 3.01741 2.95859 -0.688844 -0.615474 -0.995255
1.32709 5.63491 9.16501 -0.043647 0.499061 0.067266
4.20369 7.23955 7.99006 0.413964 0.332088 -0.165438
2.14833 8.07953 10.35459 -0.409401 -0.710106 -1.001621
4.38372 0.71319 9.31922 0.462452 -0.700072 -0.087415
3.69789 1.27866 2.93490 -0.775994 0.185959 -0.432327
14.00529 1.63250 7.91128 -0.454688 -0.439611 -0.412413
2.37024 3.17723 12.28695 -0.091758 0.195435 -0.164842
11.49204 8.85184 6.01301 0.660634 0.553179 -0.091900
15.10759 13.14650 8.51325 -0.371148 -1.332417 0.175708
15.98953 13.69789 12.54653 -0.081782 0.065268 0.121587
12.66760 11.97159 11.39527 -0.122609 0.012518 -0.221155
6.84647 10.88147 11.22582 0.297333 0.110535 0.008706
6.70436 13.02026 0.51753 -0.356630 -0.048303 0.075643
0.24773 0.00081 6.41707 0.166588 0.952028 -0.531348
6.88307 1.20849 11.71709 -0.066234 0.149971 -0.578399
6.62415 7.31872 4.70858 0.501098 -0.083152 0.231517
1.92269 3.14178 8.36149 -1.050336 1.082549 1.038671
15.18720 15.28200 3.02768 0.085333 0.161392 -0.549554
10.10264 14.70191 7.01832 -0.513897 -0.693981 -0.713308
15.16250 2.17186 9.20271 -1.318913 -1.657687 0.175176
1.62783 14.82172 8.03883 0.636743 -0.961575 0.087530
0.87559 4.13517 12.54413 -0.789776 0.454154 0.619742
15.58412 5.23212 1.23706 0.004760 0.736504 1.101999
2.05488 10.08033 1.81822 -1.304643 -1.500572 1.062490
15.45175 5.33261 4.30246 0.692856 2.174415 -1.043777
4.39625 8.11309 3.50750 -0.489738 0.610624 -1.094825
14.69233 6.05178 6.91913 -0.993952 0.641258 -0.507816
2.96264 7.32179 11.93432 0.213076 0.860217 -0.637694
15.59205 9.74337 12.95087 1.014571 -1.313526 1.388937
1.15036 12.44407 4.63673 -0.106423 1.074443 0.615912
15.95762 9.77308 4.07180 -0.116007 -0.694001 -0.093003
1.80851 9.93872 6.44234 -0.326278 0.836681 -0.207240
1.20779 0.47284 10.57325 0.238440 0.271427 -1.722412
3.23099 15.86087 1.78844 0.802421 -1.125048 0.175164
6.70696 2.84778 0.27438 -0.980279 3.130417 1.100395
7.79715 3.17888 2.78225 -0.981993 0.725120 1.374618
7.60736 0.84911 5.18279 0.644642 -0.637072 0.658475
3.55779 14.16667 10.04470 0.667825 -0.277513 1.326021
4.37269 1.00160 11.15602 0.118273 -1.162260 0.391080
4.30211 4.98908 0.70893 -0.360563 0.064902 -0.522310
5.68332 2.77989 6.11605 1.245105 0.988798 -2.124019
11.15507 9.19040 1.80912 0.504765 -0.221570 -0.052065
11.95777 10.23317 9.78364 -1.808829 0.267641 -2.820933
4.51899 5.28455 10.47339 -1.235876 -0.969355 1.445845
3.83564 11.85498 12.21150 0.449021 0.954511 1.608209
8.00976 10.73805 1.68060 2.683585 -0.959934 -0.405341
5.79972 10.81485 3.90254 -0.549734 1.573397 0.002470
5.55636 13.90775 4.22922 -0.624443 -1.788269 -1.440348
4.66263 7.33751 6.29469 -1.410591 -1.915141 -0.131080
6.29588 9.60936 12.59933 -0.069942 1.129799 -0.698171
6.27644 8.86835 10.27428 0.582145 -1.326456 0.148822
4.78259 14.39443 12.97366 -0.073726 0.351156 -0.345696
9.56153 1.04264 1.86678 0.506149 0.079436 -0.440278
12.26432 1.68791 12.87692 1.274603 0.969218 -0.994826
9.23849 0.09064 12.62301 -0.057620 -1.406083 -0.126543
10.74954 15.23866 3.59067 0.237514 1.238949 0.585123
10.07785 3.64603 6.10904 0.316447 -1.197433 1.017162
12.32660 14.54825 8.86057 1.419646 -0.926804 -2.663226
13.81034 11.92939 9.73493 -1.066614 0.482903 0.325100
11.83753 3.96740 10.65871 1.697268 -0.431763 -0.362762
11.57963 6.50467 12.39046 0.944145 -0.640842 -0.629105
14.06367 9.50645 1.88858 -0.642975 -0.656883 0.376267
8.83795 4.99139 4.73858 2.612500 1.261488 -0.225451
13.40890 6.65228 2.44744 -0.324340 -0.833473 -0.277093
12.52799 5.11818 7.49954 -0.308835 2.357871 -0.535086
1.02554 8.38170 8.60525 0.405516 1.065568 0.362073
10.22178 6.17635 9.33281 -0.074785 -1.637279 -2.204095
14.57225 6.91208 12.72496 -1.697632 -0.094924 0.739305
10.02433 8.58267 10.58481 -1.913916 0.701181 1.348530
15.52767 13.08776 0.61704 -0.105779 -0.529772 0.455307
10.99943 11.49604 2.72729 -0.250084 -0.046654 -0.824467
14.68147 13.92163 6.85304 0.371483 -1.577494 -0.542255
0.52999 5.32224 11.63112 0.425093 0.283080 -0.267301
1.33414 9.07289 0.87524 -0.673249 0.805993 0.003381
0.03177 3.93349 0.31501 0.782624 0.098196 0.169943
14.22199 6.46439 3.92282 0.452962 -1.396644 -0.069600
4.43450 2.02464 5.19008 -1.581579 1.108102 1.382925
5.71911 3.17191 9.38156 0.017725 0.116472 0.165294
6.85334 1.42295 10.52021 0.143339 -0.338490 0.433383
9.09000 5.42343 10.12564 -0.075076 -0.038560 0.236657
11.14630 1.39701 11.80697 -0.193377 0.557376 -0.485924
5.04680 10.10008 0.00297 -0.020877 -0.552721 0.116175
2.57613 9.97773 3.28552 1.086656 -0.351733 -0.727940
0.60040 8.50847 3.34139 0.141924 0.295657 -0.214133
5.75699 3.90627 4.91732 0.050442 2.075036 1.800516
0.37454 9.70057 5.65024 -0.456022 -0.578532 0.141486
4.78677 6.94742 2.56971 -0.627656 0.460471 -0.629266
4.05214 15.81572 6.09489 0.055968 -1.277068 0.244188
5.38008 4.79911 7.90137 0.397901 -0.165763 -0.482139
3.10046 10.33402 5.60777 -0.084836 0.169815 0.465190
3.87989 7.86471 4.99833 -0.240124 0.452162 -0.162774
0.99896 4.31301 9.10206 -0.630291 0.008801 -0.022223
4.55274 6.86008 10.43048 -0.430414 -0.565172 0.700732
2.34113 8.73467 12.59806 -0.153222 -0.092790 -0.393185
5.88864 13.82303 5.73677 0.267130 0.569340 -0.173622
5.05732 15.08003 11.47132 0.350336 0.712895 0.115132
0.36366 11.35082 3.74004 -0.205066 -0.083262 0.414308
14.96861 0.69265 3.85284 -1.921483 -0.195944 -0.217866
7.50568 15.51929 1.17689 0.846319 0.616687 -0.545567
2.13405 13.77499 9.28399 0.732990 0.279639 0.904386
6.26168 7.41592 6.08251 -0.224097 -0.162080 0.009594
1.58772 0.25073 8.79894 0.232235 -0.616874 0.997074
3.87075 10.51667 11.48293 0.520333 0.996966 -0.116067
3.38890 13.44603 12.21800 0.245883 0.127119 -0.610318
15.90522 3.27970 3.68216 -0.687657 0.391420 -0.467348
15.64305 0.41480 10.24591 -0.398571 1.068941 -0.412398
7.98147 3.76111 0.33292 0.851005 -0.338196 -0.843140
13.52603 1.98505 0.12085 -0.754956 0.208311 0.608958
8.77478 5.93114 7.88839 1.086172 -0.994622 1.484364
10.11581 6.24035 11.99299 0.800667 -0.783949 1.431201
3.42280 4.64407 1.95391 0.108921 -0.278210 -1.036450
7.28248 2.28645 4.58908 0.290418 -1.289112 -1.061099
2.99777 5.44898 5.97425 1.684742 -1.306721 0.593724
12.11401 11.30620 3.78805 -1.030543 0.061184 0.254591
8.42622 4.13375 6.16649 0.153970 -0.010003 -0.700156
10.28824 7.38525 8.10487 1.944336 0.595303 -0.126179
11.12231 15.37326 8.15475 -0.010068 -0.238780 0.516663
9.00147 3.79295 3.61932 0.692610 1.198581 -0.345962
12.78787 6.74952 13.39468 0.738118 1.222353 -0.464729
4.99066 9.62508 3.12789 1.286321 -0.036751 0.512788
8.48330 11.17238 13.28840 0.917364 -0.103026 1.624499
5.52788 4.07721 0.10977 -1.014550 0.351744 -0.442110
7.14586 11.28308 2.98531 0.431272 -1.039072 -1.178625
8.95689 6.55037 1.63309 0.669491 -0.248717 0.457888
13.53306 9.88978 9.80643 -1.405894 0.668468 -0.321015
7.65315 8.81545 9.55734 -0.237271 -0.627141 -0.487870
12.02943 8.00669 2.41050 -1.323242 -0.066672 1.297210
11.40594 7.71025 10.30141 -0.833272 -0.313666 0.990134
8.21234 0.60847 8.55146 -0.346998 0.803954 -0.628688
10.02084 9.89385 9.69083 2.741690 0.614776 1.228495
3.62159 12.38986 0.77590 -0.566920 -1.408611 0.185261
8.05704 1.84581 1.85884 0.496618 -0.737454 1.155650
12.52523 9.99525 1.23988 0.319767 -0.182755 0.287852
6.56551 4.17199 2.71005 0.059535 -0.762641 -0.814318
7.83876 15.43521 13.45023 -0.435455 0.723454 -0.685976
4.73658 9.11718 10.16216 1.328116 0.512563 -0.986076
12.28595 13.00319 9.16354 0.602571 0.354497 0.026739
3.26084 0.54241 12.20822 0.468570 -0.273022 0.374404
1.33131 15.12254 0.86846 2.116776 1.214873 0.841823
5.74963 13.05215 13.06453 -0.268123 -0.611899 -0.670910
9.61527 15.45190 2.44989 -0.034741 -0.162915 0.631638
10.58181 1.92863 2.66334 0.295401 -0.792430 -0.061641
0.87575 1.20855 2.17786 0.865956 -0.273517 0.154728
9.99808 0.82480 0.22828 -0.578248 0.332667 1.110742
13.22191 14.50272 6.66466 0.177305 -0.016167 1.585909
10.51519 4.99588 5.33348 -0.013222 -0.812059 -0.050117
13.82270 2.53290 5.25400 -0.177010 -0.549996 -0.486646
10.48733 2.18746 5.63175 -1.170341 -0.566758 0.624116
12.26279 15.25009 3.26736 0.412706 -0.468903 0.299761
14.12437 2.51291 10.37845 0.857654 1.597149 0.040985
1.83805 15.59896 3.54910 1.595440 -1.041081 -1.056582
12.08030 3.73384 12.22011 -0.558869 0.266495 -0.763534
11.99718 8.49346 7.40238 0.052023 -1.514322 -2.137694
14.03130 5.87875 11.53641 -0.224719 -0.001856 0.156627
0.25646 5.35254 2.75913 0.261813 0.745727 0.246753
14.29621 7.89085 1.66730 -0.670077 -0.129318 0.247002
14.74483 8.50217 12.31037 0.605813 -0.021486 0.038093
14.01319 5.27828 1.60844 -0.006209 -0.215030 -0.363098
15.58272 6.99163 5.99894 0.185337 -0.704561 0.259451
11.88321 5.99938 2.48460 0.486030 -0.290239 0.369089
14.38818 9.85734 3.45254 -0.338186 0.123421 -0.480250
14.00432 6.37404 10.19963 -1.619784 -1.060893 -1.806964
8.98657 13.71537 7.52637 0.211736 -0.304438 0.040920
2.12180 8.61177 7.47198 -0.734816 -0.731002 -0.755303
13.44418 5.20318 5.91281 -1.202721 0.352530 3.497416
15.72467 6.48157 0.12832 -0.058864 0.007924 0.050216
9.21455 8.67757 11.90220 0.107500 -0.057232 0.652951
0.03329 9.37781 9.21185 -0.957244 -0.413830 -0.245269
8.55296 14.13823 11.71528 0.081159 -0.383511 0.066217
15.12732 10.14357 0.78316 -0.698432 0.482867 -0.502543
0.46112 12.99433 1.89698 -0.027164 0.045596 -0.720804
7.94424 0.40712 7.30989 0.439081 -0.675665 -0.698745
9.79787 11.86007 6.31379 -0.178545 0.962355 -0.136811
0.44284 2.42615 7.97166 0.711516 -0.705582 1.400306
7.24975 10.49942 0.15777 0.606523 -1.128932 0.293929
1.40893 11.07537 7.47902 0.059552 1.525075 0.765656
15.82028 13.50105 5.76489 -1.136216 -1.074999 -0.583562
14.06832 12.53966 0.53327 -0.163641 0.030827 -0.173855
15.10766 11.49087 10.65067 -0.599651 0.365634 1.356304
13.42914 15.19297 9.79397 -0.430098 0.769353 -0.460364
1.05783 12.13852 11.42791 0.056910 -0.312192 -0.076350
2.09851 11.01254 10.37140 0.117308 0.057900 0.212911
15.96460 11.57146 10.25086 0.858124 -0.262304 -0.888878
10.37329 14.66891 12.73983 -0.105494 0.038625 -0.089748
9.34666 13.41259 13.47534 0.037701 0.049836 0.057042
10.31504 13.06171 11.99525 -0.047822 0.025176 -0.045491
8.37905 15.75971 10.34078 -0.041275 0.018241 -0.059463
9.31062 1.32968 10.42218 -0.035583 -0.030238 0.076703
10.14792 15.77866 10.46379 0.068409 -0.006844 -0.006338
5.95257 9.74026 6.11611 0.113366 0.084117 -0.073730
6.73810 11.36559 6.07576 -0.026971 0.015772 -0.010903
4.91511 11.18831 6.03214 0.030067 -0.020137 0.048695
5.86437 5.65794 12.11432 -0.049099 -0.173507 0.039737
6.85712 5.36416 10.54693 -0.055449 0.129386 0.071419
7.47015 4.93896 12.20212 0.132473 0.061504 -0.074752
8.02551 8.06184 0.05332 -0.059865 -0.012082 0.048011
7.13198 6.48399 0.30563 0.025262 -0.005618 0.004818
8.70021 6.50710 13.13764 -0.086093 0.075715 0.013302
12.25324 11.34355 7.47832 0.004074 0.033888 0.002228
10.89547 10.18992 7.72330 0.050330 -0.007335 -0.078594
10.72490 11.77082 8.34404 0.152144 0.019069 -0.049792
13.85552 0.46042 11.54792 -0.009909 -0.034680 0.036084
13.52656 15.44534 13.06849 -0.093332 0.161108 -0.168075
12.35123 15.41418 11.68745 0.090388 0.027902 0.071958
1.34886 15.70529 12.56094 -0.038363 0.061879 -0.055637
0.07044 0.51204 13.54412 -0.032060 -0.132383 0.069959
1.76581 0.98177 0.03070 -0.081405 0.109082 0.020205
5.43342 13.13286 8.80956 -0.115362 0.069859 -0.038241
5.44630 12.67194 10.48113 -0.052361 0.031456 -0.121947
4.24920 11.89226 9.30815 0.041090 0.078065 0.064695
8.92162 7.47755 3.55392 -0.034046 -0.099375 0.076988
9.69114 7.19666 5.14998 -0.090996 0.021365 0.006418
10.40263 6.42463 3.69847 -0.101537 0.151697 0.092155
3.59242 4.21531 5.93238 -0.646531 2.109571 -0.046966
3.61167 3.71737 4.20192 0.025471 -0.071877 -0.080043
2.54691 2.79811 5.39061 0.126876 0.297005 0.402487
11.09000 13.44509 1.05291 -0.140250 0.095175 0.128259
12.14251 12.06980 0.76893 0.049660 0.164904 0.022788
10.34375 11.89075 0.44514 0.289689 0.147208 0.082855
3.59749 8.85613 0.91344 0.033495 -0.002922 -0.066630
4.50751 8.10627 13.25884 0.105926 -0.030740 0.058897
5.30180 8.36938 1.17455 -0.001399 0.049995 -0.023326
13.55321 0.23768 1.52504 0.083687 -0.082903 -0.051754
14.86614 15.41902 0.66300 0.079190 -0.019429 0.004969
13.55319 14.44565 1.42870 -0.095503 0.001315 -0.135445
5.96928 0.72218 1.33427 0.044255 -0.091229 0.002904
4.60053 1.67661 0.53908 0.158273 -0.032868 -0.008607
5.46822 2.37462 1.94904 -0.039303 -0.129280 -0.066577
1.02332 4.84994 6.31088 -0.110729 0.047995 -0.208516
15.33378 4.23446 6.76734 0.059556 0.161896 0.069538
0.27048 3.31458 5.74161 -0.017910 -0.023900 -0.107490
13.93268 3.40885 3.14319 -0.095677 -0.030615 -0.063384
15.07697 2.45580 2.02125 -0.040156 -0.203805 -0.000136
14.13706 1.16578 3.55450 0.444572 -0.757596 0.668895
1.61355 5.99682 8.15051 0.009878 0.097011 -0.039620
0.45849 6.16421 9.60158 0.015113 0.088252 -0.037558
2.17925 5.77845 9.84411 0.022188 -0.010609 -0.018896
1.19490 1.48020 4.71376 0.049939 0.238139 0.126464
1.14020 2.16899 5.00730 0.014154 -0.455647 -0.277476
15.88918 0.27681 5.42515 -0.363181 -0.027739 0.325310
5.08234 6.70240 8.33315 0.204151 0.082328 0.181135
4.09700 8.18679 8.50588 0.103799 0.153453 0.056340
3.34940 6.56760 8.00053 0.056881 -0.003324 0.065212
2.56397 9.09267 10.31949 -0.046718 -0.323255 0.028609
2.58874 7.44019 9.57014 -0.050454 -0.114743 0.001022
1.11300 7.97035 10.69928 0.038368 -0.132120 -0.097286
5.12958 15.94681 9.06474 0.004719 -0.024440 0.036557
3.39467 0.48865 8.92040 0.110276 0.059487 -0.111373
4.76247 1.59282 8.77924 0.118879 -0.041581 0.140392
4.69555 1.03795 3.29873 0.051921 0.047782 -0.051268
3.64064 2.27921 2.48748 0.011220 -0.056025 -0.083967
2.98636 1.26578 3.75487 0.088531 -0.089248 -0.109627
13.06472 2.18999 7.94808 -0.028623 0.095409 -0.052370
14.40130 1.59247 6.90934 -0.033892 -0.046202 0.013004
13.73117 0.62479 8.22504 -0.119457 -0.097969 -0.075157
2.51772 2.26707 12.84038 0.028010 -0.251803 0.124838
2.49163 3.00596 11.20530 -0.048884 -0.025100 0.102668
3.13253 3.93394 12.55387 -0.105182 -0.071807 -0.072493
11.60095 9.94041 5.93418 0.077342 -0.088538 -0.141741
12.12312 8.32871 5.28831 -0.085060 -0.037563 -0.094019
10.42943 8.58362 5.94597 0.149562 0.181094 -0.020003
15.47968 13.81723 9.30607 -0.064182 -0.080064 -0.039871
14.40802 15.09433 9.83419 -0.276950 0.692641 0.025669
15.94318 12.44808 8.27031 -0.049222 0.016009 -0.021711
15.47198 13.03298 11.85120 0.088492 -0.052204 -0.006995
15.50584 14.67609 12.42213 0.000163 -0.026284 -0.026545
1.04688 13.80744 12.33799 -0.001547 -0.035471 -0.011398
11.55036 11.93743 11.42016 0.195281 -0.151909 -0.196521
12.82648 13.04849 11.61603 -0.041527 -0.113090 0.100775
13.06091 11.40640 12.24563 0.048263 -0.073031 -0.023358
6.33592 10.94505 10.24771 0.034286 -0.029434 0.156944
6.63651 11.83596 11.73744 0.122550 -0.039338 -0.032776
7.92314 10.77442 11.05989 -0.008026 0.022570 0.084035
6.89720 14.01730 0.94858 -0.281512 -0.111892 -0.147762
6.26935 12.40954 1.31261 0.016838 -0.027990 -0.059329
7.64207 12.67021 0.09050 -0.088036 0.049132 0.066522
15.45885 0.02285 7.17773 -0.062586 -0.088211 -0.045806
0.70347 15.02907 6.32255 -0.032614 0.060043 -0.626443
1.01205 0.72094 6.72133 -0.466114 0.064098 -0.000072
7.46202 1.92851 12.39229 0.271795 0.286356 0.217750
4.87877 2.34951 11.57513 -0.085586 -0.250749 0.019852
6.43623 0.34185 12.23954 0.072903 0.167141 0.047928
6.75704 8.32073 4.26674 -0.041319 0.019015 -0.018435
7.60132 6.85976 4.63413 -0.044442 0.154216 0.229953
5.98106 6.65071 4.12742 -0.117188 -0.086725 -0.071535
-----------------------------------------------------------------------------------
total drift: -0.002628 -0.007088 -0.064359
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1814.2812188527 eV
energy without entropy= -1813.8862543589 energy(sigma->0) = -1814.14956402
d Force = 0.3313434E+01[ 0.314E+01, 0.349E+01] d Energy = 0.3313842E+01-0.408E-03
d Force = 0.1504993E+02[ 0.145E+02, 0.156E+02] d Ewald = 0.1506547E+02-0.155E-01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.98E-02
Prediction of Wavefunctions ALPHA= 1.439 BETA=-0.477
Iteration 21( 1) number of electron 1185.0000418 magnetization
Iteration 21( 2) number of electron 1185.0000421 magnetization
Iteration 21( 3) number of electron 1185.0000434 magnetization
Iteration 21( 4) number of electron 1185.0000410 magnetization
Iteration 21( 5) number of electron 1185.0000419 magnetization
Iteration 21( 6) number of electron 1185.0000422 magnetization
Iteration 21( 7) number of electron 1185.0000419 magnetization
Iteration 21( 8) number of electron 1185.0000412 magnetization
Iteration 21( 9) number of electron 1185.0000424 magnetization
Iteration 21( 10) number of electron 1185.0000415 magnetization
Iteration 21( 11) number of electron 1185.0000419 magnetization
Iteration 21( 12) number of electron 1185.0000419 magnetization
Iteration 21( 13) number of electron 1185.0000415 magnetization
Iteration 21( 14) number of electron 1185.0000418 magnetization
Iteration 21( 15) number of electron 1185.0000417 magnetization
Iteration 21( 16) number of electron 1185.0000418 magnetization
Iteration 21( 17) number of electron 1185.0000418 magnetization
Iteration 21( 18) number of electron 1185.0000418 magnetization
Iteration 21( 19) number of electron 1185.0000418 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -2.0328559 27.6203560 -7.9453609 11.2201254 11.7904524 -5.3685885
in kB -0.9318724 12.6613239 -3.6421974 5.1433675 5.4048086 -2.4609907
external PRESSURE = 2.6957514 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 1.72 kB
total pressure = 4.41 kB
Total+kin. 0.569 14.578 -1.915 5.010 5.473 -2.473
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12914 0.09202 2.62613 -2.570557 -0.184761 1.023917
3.52627 3.79065 8.75416 -0.222901 -0.446597 -0.131666
11.05357 3.56980 9.01590 0.151416 -0.627215 0.482029
4.95989 3.81872 8.59235 -0.009381 0.209331 -0.220822
11.46469 7.25087 7.51109 0.393823 0.322864 1.110111
3.73844 5.95088 12.79058 -0.165776 -0.375181 -0.058344
1.13300 10.18715 12.13154 0.736797 -0.867162 0.070427
3.22504 0.58586 6.22884 0.121593 -0.154826 0.348684
10.37160 14.97833 5.29968 -0.502287 0.182062 0.007405
2.94104 11.50259 1.18540 -0.792817 0.429474 0.714149
10.97369 3.86016 7.77387 0.463658 -0.164322 -0.005116
9.58561 9.94206 2.04133 1.075211 0.874667 1.097331
9.68431 5.65684 1.55641 -0.054986 -0.575832 -0.633794
7.21095 7.04331 11.94853 -0.585727 0.264416 -0.022786
5.27597 14.40767 2.55160 -0.832602 0.829682 -0.499156
4.79175 14.72343 1.31727 -2.097035 0.835859 0.573204
12.42675 5.31127 9.46528 0.102476 1.065403 0.373156
12.75445 2.84573 5.52934 -0.190760 0.700504 0.401465
1.54259 11.14837 11.30453 -0.034787 -0.276547 0.202315
9.59195 13.76105 12.45791 0.206967 -0.032564 -0.113941
9.23055 0.28757 10.75065 0.188644 -0.082954 0.471976
5.88993 10.76809 5.72254 0.782299 -0.175419 0.223070
6.87189 5.66575 11.60655 0.268469 0.444110 -0.516974
7.76320 7.09478 13.26788 -0.627537 0.232018 0.077384
11.47293 10.99802 8.16103 -0.138086 0.670706 -0.835418
13.12895 15.96944 12.20242 -0.260306 0.002101 0.467529
1.10158 0.13122 13.54236 -0.485582 0.133421 0.204896
4.76537 12.81481 9.62718 0.279533 0.374769 -0.563768
9.45528 6.76041 4.17862 -0.865444 -0.126092 0.497594
3.55424 3.15135 5.12571 0.685962 -1.334166 -1.606953
11.11787 12.36191 1.07903 0.145765 0.835650 0.545231
4.60007 8.80828 0.46472 0.307064 -0.318259 0.072321
14.17255 15.34018 1.51065 -0.426137 -0.001884 0.009759
5.55756 1.68985 1.07366 0.196232 -0.297236 -0.929336
0.09025 4.36933 5.95986 0.378377 0.714298 -1.061934
14.94232 3.01190 2.95107 -0.679146 -0.581020 -0.879668
1.32614 5.63519 9.16484 -0.063770 0.644745 -0.034196
4.20741 7.24393 7.99301 0.642731 0.302999 -0.081773
2.14314 8.06999 10.34494 -0.366019 -0.767794 -1.006701
4.38926 0.70743 9.32096 0.405248 -0.674962 -0.021015
3.69251 1.27956 2.93239 -0.568036 0.189962 -0.672116
13.99957 1.62857 7.90834 -0.468638 -0.499608 -0.233807
2.36839 3.17665 12.28652 -0.206605 -0.024706 0.126539
11.49838 8.85837 6.00781 0.576972 0.385226 -0.140718
15.10429 13.13250 8.51413 -0.432037 -1.347395 0.041922
15.98847 13.69789 12.54712 -0.038869 0.081741 0.190289
12.66872 11.97024 11.39321 -0.111238 0.022852 -0.130107
6.84875 10.88161 11.22700 0.401895 0.051632 0.091393
6.69977 13.01973 0.51585 -0.490523 -0.132711 0.140609
0.24338 0.00424 6.41051 0.206678 1.493615 -0.222777
6.88513 1.21147 11.71987 -0.161399 0.063540 -0.779643
6.62860 7.31827 4.71183 0.037333 -0.128684 0.072815
1.91806 3.14862 8.36692 -0.905627 0.987576 1.021865
15.18610 15.27906 3.02485 0.236297 0.428515 -0.608751
10.10084 14.69917 7.01456 -0.419732 -0.613377 -0.583856
15.15608 2.16395 9.20158 -1.237349 -1.655271 0.226932
1.63004 14.81736 8.03775 0.559435 -0.886854 0.051439
0.87249 4.13862 12.54508 -0.673517 0.298063 0.662410
15.58405 5.23624 1.24132 0.110890 0.610945 0.993475
2.04929 10.07454 1.82176 -1.201502 -1.334845 1.119567
15.45290 5.34327 4.29773 0.902126 1.940544 -0.955111
4.39464 8.11703 3.50098 -0.590285 0.611595 -0.807081
14.68641 6.05392 6.91521 -0.850032 0.701155 -0.249448
2.96300 7.32791 11.93334 0.334985 0.569318 -0.674779
15.59660 9.73809 12.95615 1.033327 -1.352278 1.344182
1.15043 12.44813 4.63884 -0.172484 1.017709 0.580598
15.95785 9.77054 4.07140 -0.193186 -0.654155 -0.068672
1.80564 9.94380 6.44132 -0.401742 0.932750 0.035527
1.20817 0.47412 10.56508 0.273444 0.260881 -1.659920
3.23615 15.85618 1.78725 0.415876 -1.110126 0.406732
6.70230 2.86256 0.27928 -0.874449 3.011768 1.155105
7.79516 3.18121 2.78684 -0.790025 0.580054 1.467048
7.61049 0.84442 5.18643 0.653209 -0.615561 0.640376
3.55974 14.16507 10.05023 0.725318 -0.257323 1.350216
4.37269 0.99575 11.15678 0.169785 -1.226251 0.352971
4.29903 4.99004 0.70786 -0.177094 0.104584 -0.728618
5.68721 2.78392 6.10553 1.436140 0.992284 -1.832599
11.15866 9.19118 1.80752 0.333047 -0.228569 0.021240
11.94908 10.23518 9.77091 -1.848974 0.179064 -2.747169
4.51339 5.28033 10.47961 -1.250808 -1.055482 1.470406
3.83788 11.85754 12.21826 0.509093 0.991040 1.567289
8.02317 10.73280 1.67818 2.456647 -0.834781 -0.364088
5.79682 10.82195 3.90496 -0.448144 1.603660 -0.136048
5.55501 13.89966 4.22881 -0.714394 -1.804195 -1.808148
4.65773 7.32876 6.29358 -1.342164 -1.823238 -0.294592
6.29508 9.61535 12.59778 -0.036266 1.103713 -0.729979
6.27998 8.86274 10.27596 0.572245 -1.357881 0.132852
4.78172 14.39427 12.97151 -0.025801 0.423477 -0.353345
9.56406 1.04165 1.86592 0.320500 0.049885 -0.407023
12.27020 1.69260 12.87283 0.955531 0.813535 -1.218501
9.23901 0.08466 12.62423 0.051563 -1.295898 -0.081626
10.75276 15.24366 3.59526 0.049217 1.267841 0.431374
10.07988 3.64115 6.11316 0.188403 -1.171308 0.984210
12.33426 14.54390 8.85023 1.346366 -0.670921 -2.728848
13.80684 11.93232 9.73621 -1.017455 0.433543 0.443975
11.84502 3.96527 10.65925 1.671337 -0.339220 -0.802137
11.58474 6.50185 12.38799 1.022569 -0.589248 -0.654005
14.05994 9.50449 1.88840 -0.534592 -0.651182 0.389547
8.85109 4.99683 4.73872 2.436516 1.114137 -0.244717
13.40941 6.64934 2.44357 -0.402342 -0.877956 -0.111828
12.52765 5.12793 7.49566 -0.472482 2.339844 -0.216440
1.02598 8.38644 8.60732 0.555909 1.009296 0.247158
10.22147 6.16786 9.32479 -0.161452 -1.519424 -2.286777
14.56477 6.91103 12.72848 -1.614604 -0.024064 0.704882
10.01562 8.58690 10.59078 -1.676116 0.489349 1.196956
15.52587 13.08568 0.61695 -0.072795 -0.487349 0.442181
11.00017 11.49562 2.72362 -0.465853 -0.026966 -0.906960
14.68191 13.91497 6.85215 0.452907 -1.585675 -0.445960
0.53394 5.32314 11.63011 0.390902 0.369804 -0.320165
1.32857 9.07729 0.87492 -0.747503 0.747771 -0.132931
0.03707 3.93402 0.31847 0.709197 0.197733 0.256620
14.22994 6.45205 3.92120 0.157145 -1.212610 -0.133397
4.42404 2.02906 5.20306 -1.725973 1.359915 1.135778
5.71603 3.17599 9.38037 0.267691 -0.088870 0.398391
6.85452 1.42211 10.51753 0.109959 -0.427886 0.773673
9.08957 5.42324 10.12591 -0.086267 -0.034978 0.280125
11.14419 1.40190 11.80173 -0.001475 0.600340 -0.282055
5.04787 10.09425 0.00296 0.004506 -0.407050 0.087278
2.58659 9.97484 3.28248 1.111756 -0.337697 -0.710876
0.60153 8.50958 3.33944 0.126920 0.286873 -0.226375
5.75945 3.92566 4.93223 -0.266016 1.918948 1.743513
0.37214 9.69554 5.65165 -0.434749 -0.528303 0.142422
4.78136 6.95223 2.56440 -0.598877 0.351604 -0.675607
4.05071 15.80648 6.09757 -0.110567 -1.023535 0.239146
5.38262 4.79397 7.90040 0.516812 0.162328 -0.694694
3.10092 10.33489 5.61153 -0.088904 0.204243 0.438090
3.87729 7.86908 4.99587 -0.122160 0.386489 -0.151791
0.99546 4.31575 9.10211 -0.672783 0.033662 -0.023508
4.54953 6.85331 10.43630 -0.447119 -0.373601 0.701060
2.34036 8.72929 12.59190 -0.215788 0.145030 -0.303779
5.88964 13.82723 5.73156 0.328867 0.580302 0.047034
5.06228 15.08776 11.47123 0.300075 0.610573 0.105049
0.35989 11.34987 3.74501 -0.120495 -0.022749 0.428057
14.96025 0.69165 3.85714 -1.763574 -0.497014 -0.189867
7.51200 15.52314 1.16717 0.825661 0.612522 -0.300779
2.14063 13.77638 9.29099 0.706117 0.274581 0.921483
6.26020 7.41492 6.08245 -0.411916 -0.146430 0.079967
1.59178 0.24771 8.80875 0.233109 -0.682702 0.923608
3.87354 10.52419 11.48119 0.581720 0.939471 -0.100071
3.38842 13.45146 12.21360 0.269291 0.054011 -0.617782
15.89803 3.28135 3.67645 -0.771671 0.375214 -0.531805
15.64083 0.42342 10.24488 -0.462320 1.103028 -0.465060
7.98867 3.75895 0.32689 0.789479 -0.362513 -0.879340
13.51989 1.98673 0.12616 -0.608327 0.267182 0.682893
8.78208 5.92362 7.89845 1.164013 -1.000610 1.591362
10.11920 6.23309 12.00421 0.740653 -0.785796 1.419769
3.42369 4.64194 1.94550 -0.058967 -0.342985 -0.769190
7.28535 2.27654 4.57974 0.254802 -1.194205 -1.045524
3.00696 5.44581 5.97997 1.950952 -1.771973 0.414751
12.10370 11.30702 3.78851 -0.849572 0.036979 0.396346
8.42686 4.13572 6.15959 0.168402 -0.035549 -0.650778
10.29583 7.39295 8.10622 2.070707 0.401028 -0.102177
11.11808 15.37368 8.15636 0.062816 -0.379196 0.492525
9.00619 3.80291 3.61491 0.564304 1.114407 -0.419358
12.79561 6.76007 13.39293 0.610227 1.177998 -0.492623
4.99959 9.62073 3.13330 1.292967 0.073171 0.466170
8.48781 11.17031 13.30259 0.961864 -0.049408 1.605810
5.52326 4.07488 0.10509 -1.057154 0.467785 -0.439010
7.14852 11.27484 2.97679 0.401545 -1.036876 -1.154004
8.96278 6.54867 1.63787 0.483571 -0.058258 0.424327
13.52304 9.89392 9.80281 -1.350272 0.664290 -0.298871
7.65338 8.81000 9.55019 -0.184337 -0.607936 -0.415090
12.01808 8.00577 2.42182 -1.241444 -0.105850 1.273195
11.40035 7.70737 10.30751 -0.942698 -0.217758 1.052962
8.20939 0.61449 8.54490 -0.335633 0.812045 -0.567459
10.04130 9.89983 9.69780 2.724850 0.603973 1.278557
3.61876 12.38155 0.77864 -0.135634 -0.820682 -0.086788
8.05970 1.84282 1.87087 0.485761 -0.677179 1.103518
12.52868 9.99140 1.24417 0.257233 -0.098833 0.199127
6.56539 4.16798 2.70403 -0.040532 -0.697570 -0.876650
7.83579 15.44227 13.45115 -0.464875 0.618639 -0.892073
4.74251 9.12257 10.15326 1.319213 0.467348 -0.945145
12.28971 13.00210 9.16364 0.623483 0.363711 0.050979
3.26422 0.54119 12.21085 0.367583 -0.314957 0.462232
1.34498 15.13208 0.87542 2.258769 1.156614 0.790012
5.74990 13.04663 13.05986 -0.446170 -0.527872 -0.681169
9.61244 15.45264 2.45177 0.094561 -0.210080 0.741400
10.58394 1.92315 2.66362 0.431733 -0.706226 0.030618
0.88241 1.20842 2.17837 0.783245 -0.085737 0.142604
9.99183 0.82498 0.23217 -0.552961 0.296309 0.934387
13.22258 14.50302 6.67551 0.127800 -0.015220 1.619479
10.51076 4.99049 5.33103 0.251997 -0.772502 0.043830
13.81913 2.52786 5.25060 -0.236208 -0.490460 -0.456495
10.47787 2.18101 5.63609 -1.107254 -0.566238 0.625014
12.26423 15.24637 3.27034 0.486195 -0.452671 0.290763
14.13121 2.52623 10.38044 0.781424 1.574861 0.032710
1.84666 15.59164 3.53903 1.618164 -0.971978 -1.205544
12.07445 3.73505 12.21144 -0.465827 0.230979 -0.382420
12.00035 8.48795 7.38756 0.101055 -1.647612 -2.060547
14.03161 5.88099 11.53748 -0.304687 -0.018735 -0.085705
0.25711 5.35942 2.76330 0.315692 0.730083 0.120415
14.29011 7.88622 1.67082 -0.609554 -0.009883 0.209205
14.75001 8.50006 12.31155 0.602057 -0.016976 0.045317
14.01283 5.27759 1.60689 -0.010475 -0.228735 -0.376734
15.58535 6.98641 6.00210 0.198415 -0.639533 0.146433
11.88531 5.99595 2.48827 0.478756 -0.281786 0.355516
14.38541 9.85919 3.44931 -0.267771 0.097983 -0.425022
13.99270 6.36546 10.18682 -1.658620 -1.113993 -1.608008
8.98812 13.71369 7.52730 0.144140 -0.393884 0.048947
2.11771 8.60554 7.46339 -0.819946 -0.651701 -0.660370
13.43615 5.20664 5.94303 -1.235940 0.272629 3.113867
15.72355 6.48084 0.12798 -0.091959 0.026531 0.040076
9.21500 8.67681 11.90929 0.014804 -0.000145 0.727381
0.02628 9.37394 9.20954 -1.017017 -0.328340 -0.201281
8.55466 14.13503 11.71611 -0.020470 -0.371502 0.038514
15.12068 10.14658 0.78070 -0.707689 0.446151 -0.444258
0.46373 12.99447 1.89504 -0.053722 0.031553 -0.740717
7.94740 0.40237 7.30484 0.454926 -0.697614 -0.701893
9.79696 11.86651 6.31248 -0.194695 1.007488 -0.122019
0.44641 2.41883 7.98131 0.645950 -0.657772 1.383145
7.25702 10.49086 0.15723 0.490268 -1.150259 0.336688
1.40972 11.08799 7.48503 0.130989 1.221739 0.533337
15.81331 13.49123 5.75878 -1.126862 -0.989920 -0.566675
14.06621 12.54014 0.53144 -0.168001 0.027789 -0.153331
15.10879 11.49400 10.66056 0.830721 0.535292 0.402562
13.42444 15.20097 9.79071 -1.535982 0.669284 -0.550242
1.03165 12.11187 11.40895 0.009340 -0.123912 -0.033010
2.13222 11.01740 10.39758 0.137147 0.031128 0.078719
15.96004 11.55438 10.17147 -0.549823 -0.473387 -0.047867
10.37202 14.68017 12.73068 -0.068202 -0.002957 -0.080795
9.35364 13.41933 13.47752 0.048292 0.057113 0.018388
10.31115 13.06025 11.98975 0.024238 0.021560 -0.035388
8.38065 15.76454 10.34016 -0.011557 0.012759 -0.041715
9.30801 1.32770 10.43028 -0.006674 0.052325 0.059847
10.15103 15.78026 10.46473 0.060707 -0.000987 -0.002238
5.96808 9.74211 6.11097 0.113860 -0.002451 -0.035915
6.74119 11.36804 6.06962 0.045086 0.079741 0.039491
4.92449 11.18051 6.03268 -0.116736 0.053669 0.121515
5.86767 5.63715 12.12116 0.076864 -0.144539 -0.026823
6.85126 5.37348 10.53810 -0.037139 0.143048 0.147178
7.48893 4.94670 12.18837 0.088814 0.080732 -0.115229
8.01759 8.06076 0.06346 -0.043039 0.062198 0.052428
7.12658 6.48235 0.29734 -0.005626 -0.025050 0.084771
8.68851 6.50923 13.13757 0.049376 0.036594 0.020542
12.25524 11.34647 7.47819 0.016984 0.034872 -0.002590
10.89119 10.20722 7.70612 0.011620 -0.078621 -0.078100
10.73390 11.78390 8.33982 0.131123 -0.014825 -0.046757
13.85686 0.45881 11.55012 -0.136318 -0.125998 0.145093
13.52231 15.44853 13.06616 0.053292 0.005333 0.128890
12.34889 15.40954 11.70017 0.059345 0.016674 0.010107
1.34569 15.70713 12.56199 -0.085880 0.108585 0.026828
0.05937 0.49839 13.55514 0.014415 -0.122477 0.058588
1.75266 0.98994 0.02662 -0.095132 0.157503 0.026131
5.42607 13.13857 8.79759 -0.113613 0.063425 -0.023994
5.45185 12.67660 10.47194 -0.028499 0.018605 -0.112446
4.24520 11.89925 9.30630 0.049437 0.058249 0.063241
8.90803 7.46866 3.56231 -0.080210 -0.025807 0.013165
9.67909 7.19727 5.15480 -0.080769 0.043911 0.011352
10.39275 6.43800 3.70413 -0.009087 0.100729 0.055226
3.54848 4.36374 5.90738 -0.906448 2.931405 0.319165
3.60832 3.70649 4.18769 0.078963 0.079966 -0.072239
2.55445 2.81812 5.42997 0.168510 0.443684 0.486405
11.07261 13.45596 1.06640 -0.121415 0.053124 0.127753
12.14676 12.09554 0.77448 0.067256 0.172618 0.035474
10.36159 11.89820 0.44477 0.105509 0.053517 -0.040021
3.59906 8.85205 0.90544 -0.001517 -0.002634 -0.029267
4.51667 8.10446 13.26157 0.103870 -0.098779 0.015025
5.30447 8.37373 1.17807 0.025760 0.007209 0.019359
13.55543 0.23903 1.51677 0.022975 -0.008673 -0.035399
14.86987 15.41823 0.66607 0.080107 -0.027071 0.002080
13.54996 14.44644 1.41841 -0.095702 0.027921 -0.135501
5.97360 0.71835 1.32752 0.012971 -0.024975 -0.053846
4.61013 1.67670 0.52026 0.057841 -0.062297 -0.030630
5.46305 2.36248 1.94569 -0.039092 -0.138987 -0.121710
1.02946 4.85702 6.29331 -0.104777 0.059007 -0.201055
15.35021 4.24840 6.77099 0.091072 0.155597 0.033246
0.27353 3.32180 5.73373 -0.037098 -0.066844 -0.120135
13.92689 3.41470 3.13056 0.001576 -0.112140 -0.105954
15.07746 2.43707 2.02210 -0.067728 -0.179314 0.031266
14.09967 1.11675 3.59887 0.226454 -0.528869 0.560964
1.61206 6.00227 8.14727 -0.018034 0.041322 0.071961
0.45936 6.17030 9.60223 0.051314 0.039971 -0.058110
2.17886 5.77592 9.84245 0.033430 -0.019096 -0.007553
1.20057 1.50108 4.72036 0.174594 -0.933689 -0.344712
1.13912 2.16337 4.98837 -0.072439 0.717659 0.195525
15.86195 0.28455 5.43715 -0.466683 0.160916 0.119913
5.10089 6.71769 8.34035 -0.024665 0.167086 0.083668
4.10538 8.20017 8.50014 0.069767 0.049927 0.010997
3.35674 6.56783 8.01055 0.060950 -0.003760 0.105766
2.56586 9.07506 10.30925 -0.002708 -0.155475 0.035310
2.58501 7.42275 9.57305 -0.006949 -0.153645 -0.043728
1.11591 7.95663 10.70063 -0.066042 -0.132939 -0.066439
5.13177 15.94182 9.07013 0.074967 -0.092970 -0.004654
3.40699 0.49689 8.90668 0.019294 0.022472 -0.127962
4.77573 1.58871 8.79553 0.179672 0.044883 0.082204
4.69505 1.05296 3.29565 0.020070 0.037176 -0.072604
3.62735 2.27301 2.47138 0.010588 -0.024087 -0.045092
2.98543 1.25695 3.74727 -0.059630 -0.070001 0.033251
13.06414 2.19362 7.94197 -0.040386 0.096933 -0.055142
14.40297 1.58832 6.91448 0.017180 -0.036766 -0.163360
13.71585 0.61890 8.21311 -0.105618 -0.017989 -0.089956
2.52021 2.26024 12.84266 -0.012346 -0.026963 0.011132
2.48700 3.00117 11.21228 -0.022902 -0.050138 -0.108129
3.12552 3.93397 12.55030 -0.017277 -0.009357 -0.042876
11.61649 9.94139 5.91625 0.117488 0.014434 -0.079326
12.12037 8.33222 5.27633 -0.112558 -0.054043 -0.080430
10.43135 8.60264 5.94413 0.184510 0.158378 -0.027875
15.47139 13.79935 9.30646 -0.044898 0.029363 0.039013
14.38455 15.16376 9.83674 0.834705 0.628597 0.078739
15.94257 12.43991 8.26344 -0.047283 -0.001343 -0.015927
15.48071 13.02509 11.85600 0.036370 -0.080349 -0.069509
15.50079 14.67314 12.41814 -0.009759 -0.031970 -0.028604
1.04460 13.81023 12.33948 0.030990 -0.034365 -0.007752
11.55035 11.92851 11.40074 0.204012 -0.164571 -0.168091
12.81367 13.04617 11.63327 -0.034663 -0.151704 0.078802
13.05713 11.39477 12.24355 -0.003822 -0.011997 -0.109645
6.33716 10.93802 10.25457 -0.030002 0.007421 0.036126
6.64633 11.83536 11.73584 0.091495 0.054757 0.000289
7.92525 10.77402 11.06023 -0.005922 0.010965 0.084773
6.87156 14.01446 0.94439 -0.186515 0.026682 -0.106067
6.27040 12.41127 1.31678 -0.000378 -0.046288 -0.108466
7.63649 12.67204 0.09542 0.028923 0.044674 0.022361
15.46273 0.00198 7.18483 -0.005027 -0.177405 -0.097746
0.71260 15.06335 6.26836 0.183610 -0.371176 -0.520520
0.99285 0.75044 6.72797 -0.657549 -0.230001 -0.125797
7.45896 1.92616 12.39135 0.364670 0.394696 0.245090
4.87351 2.34084 11.56974 -0.045170 -0.166353 0.039978
6.44161 0.34684 12.26049 0.087495 0.269503 -0.131978
6.75468 8.31717 4.26225 -0.056294 0.054541 0.001812
7.60387 6.87982 4.65875 0.243857 -0.038247 0.151551
5.98460 6.64235 4.12172 0.104703 0.068444 0.095074
-----------------------------------------------------------------------------------
total drift: -0.006177 0.031152 -0.101644
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1817.6480595417 eV
energy without entropy= -1817.2508624758 energy(sigma->0) = -1817.51566052
d Force = 0.3351067E+01[ 0.322E+01, 0.348E+01] d Energy = 0.3366841E+01-0.158E-01
d Force = 0.5142176E+01[ 0.397E+01, 0.631E+01] d Ewald = 0.5214679E+01-0.725E-01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.14E-01
Prediction of Wavefunctions ALPHA= 1.443 BETA=-0.463
Iteration 22( 1) number of electron 1185.0000352 magnetization
Iteration 22( 2) number of electron 1185.0000373 magnetization
Iteration 22( 3) number of electron 1185.0000361 magnetization
Iteration 22( 4) number of electron 1185.0000340 magnetization
Iteration 22( 5) number of electron 1185.0000370 magnetization
Iteration 22( 6) number of electron 1185.0000348 magnetization
Iteration 22( 7) number of electron 1185.0000354 magnetization
Iteration 22( 8) number of electron 1185.0000357 magnetization
Iteration 22( 9) number of electron 1185.0000344 magnetization
Iteration 22( 10) number of electron 1185.0000358 magnetization
Iteration 22( 11) number of electron 1185.0000357 magnetization
Iteration 22( 12) number of electron 1185.0000350 magnetization
Iteration 22( 13) number of electron 1185.0000352 magnetization
Iteration 22( 14) number of electron 1185.0000354 magnetization
Iteration 22( 15) number of electron 1185.0000354 magnetization
Iteration 22( 16) number of electron 1185.0000353 magnetization
Iteration 22( 17) number of electron 1185.0000353 magnetization
Iteration 22( 18) number of electron 1185.0000354 magnetization
Iteration 22( 19) number of electron 1185.0000353 magnetization
Iteration 22( 20) number of electron 1185.0000353 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -0.6938437 31.6803557 -6.4664990 9.8602920 11.4263630 -6.2812260
in kB -0.3180618 14.5224502 -2.9642789 4.5200124 5.2379080 -2.8793487
external PRESSURE = 3.7467032 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 1.74 kB
total pressure = 5.49 kB
Total+kin. 1.202 16.610 -1.338 4.347 5.363 -2.899
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.10488 0.08994 2.63574 -2.388931 -0.534355 1.247952
3.52871 3.78668 8.75273 -0.250685 -0.453174 -0.122195
11.05562 3.56406 9.02015 0.141826 -0.624836 0.419235
4.96513 3.82092 8.58973 -0.267272 0.137426 -0.228957
11.47469 7.24039 7.52267 0.331669 0.569325 0.878089
3.73788 5.94604 12.79008 -0.249443 -0.253870 -0.169199
1.13836 10.18139 12.13181 0.802224 -0.930013 0.097064
3.22822 0.58508 6.23174 0.231871 -0.403220 0.368240
10.36659 14.98005 5.29977 -0.499163 0.198073 -0.035460
2.93527 11.50961 1.19088 -1.224276 -0.114792 0.994676
10.97952 3.85695 7.77829 0.455270 -0.121175 0.002667
9.59248 9.95262 2.05384 1.285322 0.760999 1.069156
9.68145 5.65124 1.54927 0.041304 -0.631520 -0.623689
7.20411 7.04564 11.94980 -0.556009 0.346661 -0.019641
5.26827 14.41615 2.54688 -0.812887 0.798069 -0.395684
4.76698 14.73664 1.31922 -1.903098 0.641356 0.455887
12.42599 5.32351 9.46642 0.188619 0.958478 0.434516
12.75493 2.85294 5.53339 -0.029468 0.619161 0.326347
1.54669 11.14388 11.30776 -0.041311 -0.455795 0.200903
9.59364 13.76096 12.45519 0.157881 -0.050247 -0.059483
9.23353 0.28702 10.75616 0.122422 -0.136619 0.345510
5.89683 10.76768 5.72362 0.666555 -0.071083 0.186209
6.87477 5.67056 11.60119 0.195866 0.388285 -0.321163
7.75787 7.09926 13.26912 -0.655678 0.169203 0.072090
11.47279 11.00283 8.15724 -0.081655 0.566402 -1.008332
13.12685 15.96718 12.20884 -0.282929 0.094675 0.393607
1.09673 0.13354 13.54617 -0.312579 0.163508 0.147581
4.76744 12.81903 9.62194 0.214932 0.426848 -0.542439
9.44440 6.75735 4.18454 -0.779958 -0.026270 0.491694
3.55771 3.14798 5.11423 0.969371 -2.217707 -1.893829
11.11814 12.37178 1.08559 0.300832 0.909855 0.584679
4.60409 8.80512 0.46586 0.258576 -0.327287 0.056221
14.16842 15.34099 1.50860 -0.342230 -0.172440 0.004167
5.55926 1.68629 1.06298 0.365768 -0.323348 -0.866000
0.09479 4.37629 5.94824 0.196739 0.578524 -1.038064
14.93642 3.00620 2.94305 -0.552414 -0.572443 -0.726264
1.32526 5.63720 9.16461 -0.042434 0.640969 -0.083226
4.21196 7.24801 7.99497 0.709488 0.351838 0.006550
2.13829 8.06080 10.33500 -0.395136 -0.913075 -1.002823
4.39448 0.70128 9.32219 0.373204 -0.625158 -0.033209
3.68695 1.28076 2.92865 -0.376941 0.157480 -0.765331
13.99403 1.62428 7.90551 -0.452759 -0.484892 -0.260078
2.36645 3.17616 12.28655 -0.290349 -0.228315 0.222025
11.50467 8.86428 6.00358 0.636667 0.274820 -0.235031
15.10063 13.11839 8.51490 -0.478331 -1.235822 -0.001104
15.98758 13.69811 12.54809 0.002215 0.005151 0.169520
12.66924 11.96930 11.39133 0.051350 -0.028289 -0.129256
6.85155 10.88185 11.22813 0.420093 0.054536 0.178305
6.69501 13.01896 0.51500 -0.541852 -0.171893 0.080253
0.24074 0.01094 6.40503 -0.004607 0.820328 -0.381697
6.88621 1.21385 11.71974 0.103718 0.433864 -0.611886
6.63200 7.31757 4.71444 0.021972 -0.126461 0.029104
1.91355 3.15485 8.37216 -0.777298 0.911173 0.990116
15.18556 15.27740 3.02204 0.404313 0.647073 -0.697769
10.09901 14.69640 7.01108 -0.323267 -0.521856 -0.438485
15.14985 2.15613 9.20101 -1.167479 -1.634959 0.242659
1.63234 14.81307 8.03701 0.497517 -0.828585 0.015867
0.86939 4.14152 12.54658 -0.560593 0.202048 0.643069
15.58414 5.24001 1.24565 0.206497 0.509077 0.889181
2.04371 10.06867 1.82572 -1.127570 -1.177872 1.146492
15.45483 5.35347 4.29310 1.101379 1.702985 -0.847482
4.39274 8.12068 3.49520 -0.663821 0.619958 -0.557808
14.68102 6.05634 6.91202 -0.708244 0.759506 -0.008626
2.96367 7.33311 11.93181 0.428038 0.328052 -0.716401
15.60120 9.73257 12.96166 1.073400 -1.378904 1.302496
1.15028 12.45235 4.64109 -0.229225 0.944057 0.534673
15.95779 9.76789 4.07103 -0.262671 -0.602600 -0.040570
1.80305 9.94867 6.44061 -0.473456 0.997775 0.237371
1.20877 0.47537 10.55707 0.309936 0.265264 -1.576586
3.24045 15.85138 1.78685 -0.046220 -1.061791 0.651668
6.69782 2.87708 0.28428 -0.754963 2.856961 1.172850
7.79275 3.18362 2.79199 -0.573434 0.382653 1.529660
7.61359 0.84021 5.18988 0.672091 -0.599009 0.637834
3.56206 14.16359 10.05592 0.782627 -0.237984 1.368872
4.37290 0.98995 11.15777 0.153256 -1.344811 0.307024
4.29654 4.99087 0.70620 -0.063102 0.159155 -0.867844
5.69181 2.78809 6.09557 1.601171 0.980720 -1.541503
11.16171 9.19149 1.80637 0.211618 -0.229192 0.083331
11.94045 10.23687 9.75822 -1.870447 0.103839 -2.672892
4.50776 5.27595 10.48596 -1.264313 -1.107566 1.487464
3.84014 11.86062 12.22513 0.577839 0.970707 1.535639
8.03602 10.72792 1.67596 2.271257 -0.732558 -0.326026
5.79413 10.82910 3.90658 -0.342990 1.639536 -0.217098
5.55316 13.89152 4.22635 -0.754286 -1.846291 -1.957501
4.65251 7.32011 6.29241 -1.325023 -1.777955 -0.451025
6.29445 9.62111 12.59576 -0.015784 1.082791 -0.738949
6.28329 8.85698 10.27737 0.596373 -1.394159 0.129756
4.78105 14.39466 12.96950 0.003058 0.485517 -0.350906
9.56631 1.04098 1.86480 0.184265 0.039691 -0.320180
12.27568 1.69704 12.86835 0.666353 0.736568 -1.379502
9.23946 0.07869 12.62504 0.145431 -1.164795 0.004409
10.75520 15.24888 3.59916 -0.040533 1.283699 0.320140
10.08161 3.63615 6.11738 0.057003 -1.124593 0.948782
12.34153 14.53989 8.83933 1.325168 -0.429127 -2.766145
13.80305 11.93500 9.73768 -0.978779 0.404305 0.581577
11.85256 3.96329 10.65868 1.658529 -0.262368 -1.157111
11.58974 6.49906 12.38538 1.103602 -0.547659 -0.686683
14.05654 9.50226 1.88874 -0.435444 -0.613454 0.369433
8.86371 5.00218 4.73854 2.279647 0.959280 -0.234780
13.40930 6.64612 2.44059 -0.450463 -0.897188 0.023300
12.52683 5.13794 7.49254 -0.668193 2.311580 0.133942
1.02697 8.39114 8.60915 0.645521 0.991768 0.174687
10.22105 6.15976 9.31613 -0.295091 -1.446509 -2.347499
14.55730 6.91024 12.73192 -1.505163 0.050518 0.685899
10.00718 8.59061 10.59663 -1.463509 0.307807 1.039869
15.52446 13.08355 0.61740 -0.099403 -0.451727 0.378901
11.00015 11.49528 2.71983 -0.610235 -0.023912 -0.949684
14.68278 13.90816 6.85096 0.451228 -1.587930 -0.312432
0.53769 5.32458 11.62868 0.366123 0.407563 -0.333119
1.32289 9.08212 0.87440 -0.825871 0.677379 -0.269629
0.04248 3.93482 0.32158 0.628216 0.284349 0.354451
14.23614 6.44039 3.91973 -0.126115 -1.022927 -0.190532
4.41268 2.03517 5.21504 -1.860279 1.481804 0.840023
5.71432 3.17883 9.38033 0.403225 -0.204002 0.533279
6.85563 1.42060 10.51717 0.085315 -0.444569 0.816395
9.08906 5.42303 10.12670 -0.074941 -0.020005 0.303934
11.14262 1.40677 11.79727 0.153613 0.613605 -0.125488
5.04867 10.08909 0.00315 0.036346 -0.294387 0.050573
2.59665 9.97199 3.27874 1.153981 -0.332650 -0.650251
0.60264 8.51100 3.33752 0.117970 0.273076 -0.246586
5.76070 3.94402 4.94691 -0.570735 1.813762 1.670533
0.36945 9.69071 5.65299 -0.405520 -0.478714 0.146304
4.77610 6.95653 2.55906 -0.573604 0.271726 -0.702049
4.04943 15.79750 6.10006 -0.291799 -0.742857 0.233007
5.38557 4.79052 7.89823 0.582537 0.358676 -0.820001
3.10107 10.33596 5.61523 -0.089852 0.237438 0.407108
3.87512 7.87313 4.99374 -0.017094 0.345525 -0.165785
0.99146 4.31785 9.10211 -0.699265 0.137450 -0.016632
4.54622 6.84752 10.44207 -0.464279 -0.229751 0.711735
2.33933 8.72562 12.58670 -0.281931 0.357136 -0.247426
5.89108 13.83155 5.72782 0.352676 0.602914 0.098240
5.06658 15.09476 11.47137 0.274095 0.526114 0.088439
0.35685 11.34913 3.74958 -0.044131 0.029020 0.444115
14.95038 0.68986 3.85993 -0.937723 -1.027495 0.009749
7.51841 15.52728 1.15935 0.807591 0.596714 -0.119659
2.14698 13.77799 9.29810 0.662568 0.283417 0.916163
6.25825 7.41388 6.08258 -0.579330 -0.137678 0.129730
1.59528 0.24405 8.81793 0.223668 -0.746553 0.823618
3.87681 10.53172 11.47969 0.636151 0.910814 -0.074485
3.38863 13.45559 12.20906 0.277532 0.027491 -0.630906
15.89110 3.28335 3.67112 -0.910725 0.352202 -0.658015
15.63822 0.43211 10.24314 -0.557827 1.062631 -0.528274
7.99565 3.75659 0.32059 0.729351 -0.361945 -0.890195
13.51408 1.98853 0.13152 -0.477721 0.305126 0.735957
8.78991 5.91597 7.90922 1.246390 -1.005972 1.714898
10.12325 6.22608 12.01548 0.644937 -0.792797 1.405777
3.42422 4.63964 1.93768 -0.200325 -0.393692 -0.548429
7.28801 2.26670 4.57064 0.208622 -1.075964 -1.040350
3.01785 5.43976 5.98506 0.443673 1.218997 0.535860
12.09430 11.30770 3.78968 -0.729068 0.023448 0.490135
8.42769 4.13710 6.15313 0.179615 -0.048502 -0.621677
10.30578 7.39947 8.10700 2.057246 0.261949 -0.009044
11.11509 15.37320 8.15858 0.048680 -0.496003 0.399011
9.01086 3.81261 3.61076 0.430799 1.031209 -0.499433
12.80261 6.77033 13.39060 0.505718 1.136545 -0.508661
5.00890 9.61767 3.13828 1.273784 0.136880 0.416204
8.49316 11.16867 13.31645 0.976311 -0.014436 1.602436
5.51763 4.07415 0.10072 -1.044795 0.538167 -0.451725
7.15134 11.26658 2.96808 0.370333 -1.020549 -1.124754
8.96815 6.54729 1.64229 0.395544 0.021802 0.391768
13.51280 9.89838 9.79951 -1.278029 0.655864 -0.280808
7.65317 8.80469 9.54404 -0.099100 -0.591377 -0.361241
12.00709 8.00486 2.43286 -1.159481 -0.132925 1.249217
11.39424 7.70479 10.31422 -1.018185 -0.142331 1.098079
8.20650 0.62065 8.53886 -0.335478 0.817655 -0.548921
10.06215 9.90551 9.70563 2.686772 0.589463 1.320235
3.61638 12.37368 0.78048 0.222289 -0.353394 -0.317306
8.06268 1.83918 1.88209 0.453996 -0.575434 1.078422
12.53177 9.98835 1.24776 0.192258 -0.040654 0.129734
6.56522 4.16356 2.69774 -0.159202 -0.622033 -0.942840
7.83262 15.44878 13.44997 -0.491514 0.533664 -1.040964
4.74965 9.12753 10.14470 1.257475 0.433666 -0.905671
12.29379 13.00205 9.16382 0.633723 0.296639 0.068026
3.26748 0.53963 12.21377 0.281171 -0.356339 0.534496
1.35982 15.14155 0.88223 2.386232 1.107607 0.706491
5.74917 13.04144 13.05498 -0.591076 -0.463930 -0.683910
9.61055 15.45275 2.45471 0.175836 -0.229545 0.797270
10.58641 1.91763 2.66389 0.523322 -0.656867 0.092675
0.88898 1.20814 2.17905 0.700121 0.078327 0.143543
9.98605 0.82574 0.23700 -0.535595 0.229000 0.701285
13.22333 14.50321 6.68692 0.105252 -0.021341 1.632064
10.50801 4.98489 5.32931 0.490528 -0.730379 0.127542
13.81600 2.52310 5.24713 -0.434273 -0.388714 -0.398330
10.46856 2.17505 5.64061 -1.045533 -0.588715 0.616575
12.26631 15.24268 3.27316 0.499500 -0.439741 0.301255
14.13791 2.53938 10.38198 0.705571 1.555552 0.032966
1.85641 15.58419 3.52907 1.587590 -0.885827 -1.393918
12.06915 3.73642 12.20424 -0.386084 0.200981 -0.064591
12.00290 8.48043 7.37229 0.225718 -1.623834 -1.957779
14.03120 5.88261 11.53810 -0.379817 -0.027935 -0.329604
0.25825 5.36604 2.76663 0.368938 0.719604 0.009086
14.28433 7.88278 1.67387 -0.559254 0.055146 0.180163
14.75510 8.49847 12.31252 0.588118 -0.041059 0.048031
14.01254 5.27660 1.60495 -0.017036 -0.235492 -0.381878
15.58771 6.98121 6.00474 0.208481 -0.573246 0.033809
11.88788 5.99283 2.49173 0.445598 -0.293310 0.341847
14.38280 9.86076 3.44603 -0.197820 0.081782 -0.354217
13.98064 6.35679 10.17399 -1.689462 -1.156003 -1.395580
8.98956 13.71162 7.52810 0.084814 -0.472887 0.054094
2.11297 8.59957 7.45565 -0.874127 -0.566163 -0.595007
13.42762 5.20977 5.97189 -1.225082 0.198176 2.691826
15.72253 6.48035 0.12782 -0.133937 0.043990 0.023813
9.21537 8.67625 11.91606 -0.076991 0.054748 0.807697
0.01896 9.37039 9.20741 -1.044118 -0.272367 -0.174983
8.55588 14.13189 11.71681 -0.111750 -0.366357 0.012492
15.11429 10.14974 0.77795 -0.721874 0.411173 -0.372265
0.46555 12.99464 1.89205 -0.041551 0.017872 -0.706503
7.95069 0.39739 7.29964 0.483522 -0.718871 -0.673971
9.79588 11.87338 6.31126 -0.206938 1.051242 -0.107712
0.45040 2.41205 7.99135 0.570785 -0.642167 1.356479
7.26342 10.48212 0.15753 0.403152 -1.156701 0.359383
1.41058 11.09989 7.49060 0.189301 0.952756 0.326983
15.80580 13.48189 5.75307 -1.095843 -0.926002 -0.576336
14.06429 12.54055 0.52978 -0.167598 0.029326 -0.134256
15.11137 11.49744 10.66871 1.163620 0.553148 -0.134235
13.41775 15.20829 9.78714 -0.804863 0.513406 -0.500914
1.01261 12.08802 11.39383 -0.083970 0.068626 -0.011341
2.16174 11.02203 10.41957 0.117940 0.019125 0.017499
15.93822 11.52588 10.11120 -0.880469 -0.539569 0.372952
10.36878 14.68840 12.72120 -0.005494 -0.011769 -0.060681
9.36041 13.42623 13.47975 0.055008 0.053829 -0.015281
10.30909 13.05989 11.98450 0.076836 0.018365 -0.020626
8.38144 15.76854 10.33830 0.049593 0.025045 -0.009180
9.30586 1.32799 10.43827 0.015985 0.062670 0.060394
10.15536 15.78141 10.46536 0.010863 0.029016 0.011641
5.98336 9.74339 6.10596 0.112853 -0.087708 0.004485
6.74498 11.37253 6.06640 0.065774 0.097853 0.059612
4.92751 11.17654 6.03717 -0.028246 0.011568 0.104833
5.87268 5.61693 12.12531 0.156963 -0.112946 -0.063648
6.84569 5.38517 10.53651 -0.020751 0.099722 0.004815
7.50579 4.95514 12.17434 0.066270 0.080641 -0.130736
8.01029 8.06205 0.07271 -0.048397 0.059751 0.028332
7.12241 6.48030 0.29405 -0.006314 -0.016371 0.105696
8.68152 6.51203 13.13820 0.087692 0.042304 0.023926
12.25729 11.34980 7.47801 0.041452 0.038650 -0.029027
10.88843 10.21736 7.69081 0.029010 -0.039669 -0.038272
10.74496 11.79307 8.33513 0.008158 0.059339 -0.026997
13.85329 0.45339 11.55662 -0.086708 -0.088744 0.098698
13.52095 15.45107 13.06876 0.115608 -0.066425 0.272715
12.34916 15.40667 11.70992 -0.017446 -0.027376 -0.057429
1.34046 15.71213 12.56367 -0.098725 0.111721 0.046345
0.05167 0.48419 13.56525 -0.032795 -0.088044 0.062498
1.73974 1.00126 0.02449 -0.168609 0.114463 0.015768
5.41683 13.14491 8.78793 -0.059206 0.075790 -0.075673
5.45499 12.68067 10.46137 0.050780 0.003890 -0.043733
4.24389 11.90637 9.30706 0.018628 -0.008657 0.032436
8.89529 7.46122 3.56895 -0.106875 0.017824 -0.028293
9.66747 7.19920 5.15874 -0.072924 0.066698 0.028740
10.38514 6.45126 3.71017 0.044931 0.064345 0.033042
3.48559 4.57183 5.89961 0.588855 0.386526 0.369777
3.60850 3.70113 4.17475 0.133509 0.232935 0.026057
2.56567 2.84780 5.47539 0.194878 0.595797 0.569870
11.05567 13.46577 1.08067 -0.101822 0.025831 0.122021
12.15216 12.12036 0.77977 0.056113 0.187654 0.057120
10.37831 11.90550 0.44315 -0.035122 -0.021678 -0.136244
3.60017 8.84896 0.89855 -0.012411 -0.012143 -0.008688
4.52692 8.09980 13.26410 0.097094 -0.126818 -0.000192
5.30731 8.37718 1.18133 0.043199 -0.023337 0.057674
13.55785 0.23973 1.50947 -0.040729 0.084579 -0.019821
14.87531 15.41673 0.66842 0.036088 -0.036294 0.056265
13.54437 14.44796 1.40626 -0.072131 0.067745 -0.124525
5.97723 0.71467 1.32073 -0.002484 0.031534 -0.104069
4.61917 1.67468 0.50532 -0.067526 -0.081650 -0.084029
5.45791 2.34884 1.93914 -0.051113 -0.095132 -0.086448
1.03048 4.86423 6.27358 0.035993 0.121456 -0.151467
15.36541 4.26393 6.77480 0.138234 0.138837 -0.024712
0.27455 3.32489 5.72388 -0.069420 0.009208 -0.089659
13.92265 3.41527 3.11767 0.009574 -0.141398 -0.121800
15.07555 2.41721 2.02377 -0.071083 -0.156833 0.044538
14.07963 1.06276 3.65050 -0.682487 -0.022836 0.319263
1.61035 6.00769 8.14729 -0.019010 0.008790 0.090339
0.46172 6.17614 9.60077 0.030967 0.025884 -0.037035
2.17969 5.77341 9.84098 0.017519 -0.031114 -0.006873
1.21062 1.48518 4.71367 0.094971 0.235689 0.132496
1.13589 2.18330 4.98094 0.069880 -0.434035 -0.270961
15.82616 0.29567 5.45005 -0.488305 0.275207 0.031201
5.11376 6.73461 8.34848 -0.106088 0.169880 0.033057
4.11392 8.21174 8.49627 0.037446 -0.051567 -0.044148
3.36421 6.56787 8.02151 0.076846 0.013875 0.123070
2.56717 9.05683 10.30286 0.061681 0.055512 0.026286
2.58203 7.40470 9.57374 0.018022 -0.142515 -0.043360
1.11585 7.94203 10.69940 -0.091986 -0.123561 -0.046365
5.13590 15.93501 9.07396 0.087257 -0.105080 -0.027195
3.41674 0.50373 8.89224 0.014013 0.011831 -0.115330
4.79157 1.58718 8.81034 0.191439 0.033249 0.079711
4.69535 1.06531 3.29094 -0.053619 0.035203 -0.102053
3.61788 2.26762 2.45797 -0.003985 0.041266 -0.025394
2.98275 1.24808 3.74277 -0.117166 -0.044737 0.062417
13.06236 2.19955 7.93560 0.016739 0.050568 -0.058537
14.40479 1.58402 6.91280 -0.007248 -0.022171 -0.115674
13.70099 0.61394 8.20127 -0.106078 0.024429 -0.091376
2.52164 2.25429 12.84472 -0.042919 0.152863 -0.081920
2.48282 2.99595 11.21381 -0.020695 -0.047765 -0.140034
3.11975 3.93367 12.54622 0.061109 0.046308 -0.016224
11.63192 9.94259 5.90034 0.162799 0.086717 -0.021794
12.11457 8.33299 5.26478 -0.119046 -0.057149 -0.069518
10.43896 8.62201 5.94184 0.037504 0.102729 -0.034597
15.46376 13.78711 9.30807 -0.060461 0.035098 0.019312
14.39522 15.23618 9.84126 0.149640 0.708449 0.047474
15.94053 12.43383 8.25783 0.008483 -0.058651 -0.010039
15.48837 13.01656 11.85721 0.036809 -0.033213 -0.044931
15.49674 14.66988 12.41423 -0.026503 -0.015551 -0.032803
1.04395 13.81114 12.34031 0.021853 -0.025684 0.007825
11.55720 11.91639 11.38075 0.023593 -0.165960 -0.136936
12.80304 13.03937 11.64865 -0.025762 -0.064900 0.079578
13.05421 11.38577 12.23833 -0.018847 -0.011362 -0.122260
6.33707 10.93307 10.26085 -0.064855 0.031380 -0.049410
6.65666 11.83675 11.73467 0.068714 0.098023 0.012041
7.92662 10.77410 11.06332 0.046500 -0.008150 0.063102
6.84635 14.01326 0.93774 -0.099167 0.144908 -0.044003
6.27117 12.41099 1.31622 -0.045669 -0.098742 -0.077036
7.63333 12.67489 0.09981 0.078201 0.056992 0.003610
15.46543 15.99024 7.18680 0.021845 -0.275700 -0.089843
0.72551 15.07624 6.21084 0.050477 -0.040555 -0.314513
0.95658 0.76453 6.72865 -0.278925 0.039506 -0.011339
7.46894 1.93767 12.39888 0.188948 0.195994 0.025854
4.86811 2.32885 11.56709 0.016590 -0.043828 0.065787
6.44852 0.35958 12.27154 -0.000355 0.144272 -0.117309
6.75106 8.31636 4.25900 -0.058041 0.019841 0.037165
7.61393 6.89336 4.68203 0.187824 -0.057954 0.089456
5.99074 6.63848 4.12070 0.187305 0.081597 0.133031
-----------------------------------------------------------------------------------
total drift: -0.003904 0.026822 -0.139690
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1821.0347685267 eV
energy without entropy= -1820.6423268870 energy(sigma->0) = -1820.90395465
d Force = 0.3226104E+01[ 0.276E+01, 0.370E+01] d Energy = 0.3386709E+01-0.161E+00
d Force =-0.9470430E+00[-0.471E+01, 0.282E+01] d Ewald =-0.6359588E+00-0.311E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.11E-01
Prediction of Wavefunctions ALPHA= 0.950 BETA=-0.077
Iteration 23( 1) number of electron 1185.0000264 magnetization
Iteration 23( 2) number of electron 1185.0000260 magnetization
Iteration 23( 3) number of electron 1185.0000271 magnetization
Iteration 23( 4) number of electron 1185.0000267 magnetization
Iteration 23( 5) number of electron 1185.0000256 magnetization
Iteration 23( 6) number of electron 1185.0000258 magnetization
Iteration 23( 7) number of electron 1185.0000275 magnetization
Iteration 23( 8) number of electron 1185.0000262 magnetization
Iteration 23( 9) number of electron 1185.0000260 magnetization
Iteration 23( 10) number of electron 1185.0000265 magnetization
Iteration 23( 11) number of electron 1185.0000264 magnetization
Iteration 23( 12) number of electron 1185.0000263 magnetization
Iteration 23( 13) number of electron 1185.0000263 magnetization
Iteration 23( 14) number of electron 1185.0000264 magnetization
Iteration 23( 15) number of electron 1185.0000262 magnetization
Iteration 23( 16) number of electron 1185.0000264 magnetization
Iteration 23( 17) number of electron 1185.0000264 magnetization
Iteration 23( 18) number of electron 1185.0000264 magnetization
Iteration 23( 19) number of electron 1185.0000263 magnetization
Iteration 23( 20) number of electron 1185.0000264 magnetization
Iteration 23( 21) number of electron 1185.0000264 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 1.8206462 38.6529443 -5.8740736 5.4041616 12.0873132 -8.8288697
in kB 0.8345943 17.7187234 -2.6927078 2.4772975 5.5408912 -4.0472027
external PRESSURE = 5.2868700 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 1.63 kB
total pressure = 6.92 kB
Total+kin. 2.340 19.555 -1.141 2.460 5.734 -4.093
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.08016 0.08689 2.64638 -2.150305 -0.734684 1.409566
3.52982 3.78245 8.75132 -0.248419 -0.440110 -0.107053
11.05754 3.55804 9.02449 0.132545 -0.593057 0.270844
4.96827 3.82293 8.58714 -0.376241 0.090098 -0.207314
11.48305 7.23420 7.53374 0.354321 0.653199 0.608232
3.73676 5.94174 12.78923 -0.318906 -0.146394 -0.267006
1.14459 10.17451 12.13228 0.854434 -0.966935 0.114073
3.23124 0.58337 6.23492 0.264371 -0.561694 0.395602
10.36146 14.98188 5.29974 -0.499259 0.219346 -0.074574
2.92756 11.51450 1.19775 -1.396075 -0.308958 1.106369
10.98513 3.85423 7.78159 0.454466 -0.099638 0.104820
9.60118 9.96261 2.06614 1.407266 0.683123 1.037723
9.67943 5.64531 1.54221 0.030602 -0.560942 -0.596715
7.19747 7.04834 11.95069 -0.518010 0.425827 0.008221
5.26028 14.42469 2.54227 -0.789811 0.759483 -0.308294
4.74323 14.74825 1.32194 -1.670355 0.441597 0.319773
12.42596 5.33529 9.46848 0.263143 0.843031 0.477139
12.75519 2.86004 5.53732 0.127739 0.533726 0.250720
1.54962 11.13926 11.31072 -0.058162 -0.480829 0.141930
9.59533 13.76076 12.45301 0.136268 -0.070459 -0.068741
9.23610 0.28623 10.76122 0.093617 -0.084917 0.235142
5.90382 10.76717 5.72494 0.553073 0.028013 0.230813
6.87745 5.67522 11.59631 0.179594 0.361238 -0.205815
7.75207 7.10306 13.27025 -0.606098 0.113820 0.115257
11.47246 11.00799 8.15161 -0.049412 0.468659 -1.131085
13.12450 15.96577 12.21471 -0.311500 -0.061490 0.631193
1.09226 0.13573 13.54941 -0.172406 0.222150 0.179356
4.76958 12.82336 9.61653 0.177597 0.442254 -0.493817
9.43413 6.75500 4.19032 -0.647011 0.112211 0.404854
3.56300 3.13927 5.10039 0.835035 -2.198439 -1.746383
11.11918 12.38167 1.09211 0.272415 0.838549 0.481178
4.60780 8.80186 0.46687 0.231323 -0.378614 0.045304
14.16440 15.34112 1.50709 -0.316237 -0.229869 0.000359
5.56154 1.68273 1.05262 0.381015 -0.290218 -0.909923
0.09872 4.38308 5.93670 0.114760 0.457906 -1.035340
14.93049 3.00037 2.93506 -0.370575 -0.606046 -0.578218
1.32449 5.64049 9.16421 -0.020446 0.524104 -0.063853
4.21733 7.25202 7.99644 0.601362 0.393093 0.012951
2.13358 8.05140 10.32480 -0.397589 -0.889671 -0.985340
4.39941 0.69496 9.32301 0.377373 -0.582738 -0.112036
3.68177 1.28209 2.92373 -0.362350 0.160033 -0.729177
13.98865 1.61972 7.90268 -0.378593 -0.413771 -0.390172
2.36420 3.17516 12.28720 -0.304006 -0.163322 0.040639
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6.74641 8.31643 4.25783 -0.045068 -0.025637 0.063365
7.62773 6.90148 4.70234 -0.082098 0.031620 0.043319
6.00159 6.63834 4.12441 0.110417 -0.048272 0.037275
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total drift: -0.039321 -0.009997 -0.164878
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
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free energy TOTEN = -1823.0503233341 eV
energy without entropy= -1822.6648326616 energy(sigma->0) = -1822.92182644
d Force = 0.1794445E+01[ 0.626E+00, 0.296E+01] d Energy = 0.2015555E+01-0.221E+00
d Force =-0.1903327E+01[-0.507E+01, 0.126E+01] d Ewald =-0.1667923E+01-0.235E+00
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RANDOM_SEED = 594521474 0 0
maximum distance moved by ions : 0.20E-01
Prediction of Wavefunctions ALPHA= 3.119 BETA=-2.695
Iteration 24( 1) number of electron 1185.0000192 magnetization
Iteration 24( 2) number of electron 1185.0000045 magnetization
Iteration 24( 3) number of electron 1185.0000140 magnetization
Iteration 24( 4) number of electron 1185.0000171 magnetization
Iteration 24( 5) number of electron 1185.0000225 magnetization
Iteration 24( 6) number of electron 1185.0000143 magnetization
Iteration 24( 7) number of electron 1185.0000152 magnetization
Iteration 24( 8) number of electron 1185.0000138 magnetization
Iteration 24( 9) number of electron 1185.0000129 magnetization
Iteration 24( 10) number of electron 1185.0000171 magnetization
Iteration 24( 11) number of electron 1185.0000162 magnetization
Iteration 24( 12) number of electron 1185.0000161 magnetization
Iteration 24( 13) number of electron 1185.0000187 magnetization
Iteration 24( 14) number of electron 1185.0000166 magnetization
Iteration 24( 15) number of electron 1185.0000158 magnetization
Iteration 24( 16) number of electron 1185.0000160 magnetization
Iteration 24( 17) number of electron 1185.0000180 magnetization
Iteration 24( 18) number of electron 1185.0000163 magnetization
Iteration 24( 19) number of electron 1185.0000174 magnetization
Iteration 24( 20) number of electron 1185.0000175 magnetization
Iteration 24( 21) number of electron 1185.0000168 magnetization
Iteration 24( 22) number of electron 1185.0000171 magnetization
Iteration 24( 23) number of electron 1185.0000169 magnetization
Iteration 24( 24) number of electron 1185.0000169 magnetization