vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.06.22 08:28:05
running 15 mpi-ranks, on 1 nodes
distrk: each k-point on 15 cores, 1 groups
distr: one band on NCORE= 1 cores, 15 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = copy 40, off MLFF test again
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 = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.32
NPAR = 15
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
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: copy 40, off MLFF test again
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= 765
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 = 1 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 = copy 40, off MLFF test again
POSCAR = copy 40, off MLFF test again
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 = F 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 = 0.00000 0.00000 0.00000 0.00000
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 = 10.0 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; METHOD = LEGACY
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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
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 172
reciprocal 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
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 31795
maximum and minimum number of plane-waves per node : 31795 31795
maximum number of plane-waves: 31795
maximum index in each direction:
IXMAX= 26 IYMAX= 26 IZMAX= 22
IXMIN= 0 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 274972. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 171465. kBytes
fftplans : 10182. kBytes
grid : 35960. kBytes
one-center: 493. kBytes
wavefun : 26872. 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 augmentation-charges 469 (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
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.8455835E+04 (-0.5746728E+05)
number of electron 1185.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -28572.19959394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3399.45402711
PAW double counting = 48229.49557514 -47469.06949424
entropy T*S EENTRO = 0.02861933
eigenvalues EBANDS = 965.26549536
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8455.83506648 eV
energy without entropy = 8455.80644715 energy(sigma->0) = 8455.82552670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1875
total energy-change (2. order) :-0.9373424E+04 (-0.8866326E+04)
number of electron 1185.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -28572.19959394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3399.45402711
PAW double counting = 48229.49557514 -47469.06949424
entropy T*S EENTRO = -0.03919802
eigenvalues EBANDS = -8408.09099637
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -917.58924259 eV
energy without entropy = -917.55004458 energy(sigma->0) = -917.57617659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.9443599E+03 (-0.9164468E+03)
number of electron 1185.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -28572.19959394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3399.45402711
PAW double counting = 48229.49557514 -47469.06949424
entropy T*S EENTRO = -0.03342766
eigenvalues EBANDS = -9352.45669544
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1861.94917131 eV
energy without entropy = -1861.91574365 energy(sigma->0) = -1861.93802875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.2832808E+02 (-0.2809337E+02)
number of electron 1185.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -28572.19959394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3399.45402711
PAW double counting = 48229.49557514 -47469.06949424
entropy T*S EENTRO = -0.03206226
eigenvalues EBANDS = -9380.78614561
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1890.27725608 eV
energy without entropy = -1890.24519382 energy(sigma->0) = -1890.26656866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1830
total energy-change (2. order) :-0.8397911E+00 (-0.8379127E+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 = -30970.71409909
-Hartree energ DENC = -28572.19959394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3399.45402711
PAW double counting = 48229.49557514 -47469.06949424
entropy T*S EENTRO = -0.03224778
eigenvalues EBANDS = -9381.62575123
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1891.11704722 eV
energy without entropy = -1891.08479944 energy(sigma->0) = -1891.10629796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) : 0.1151263E+03 (-0.1298189E+03)
number of electron 1185.0000243 magnetization
Broyden mixing:
rms(total) = 0.95255E+01 rms(broyden)= 0.95125E+01
rms(prec ) = 0.12403E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30789.73773497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3537.46370911
PAW double counting = 68570.67622924 -67835.21890948
entropy T*S EENTRO = 0.00066775
eigenvalues EBANDS = -7162.03511497
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1775.99071561 eV
energy without entropy = -1775.99138336 energy(sigma->0) = -1775.99093819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) : 0.7221039E+02 (-0.2764241E+02)
number of electron 1185.0000131 magnetization
Broyden mixing:
rms(total) = 0.66070E+01 rms(broyden)= 0.65940E+01
rms(prec ) = 0.86105E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30570.57048695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3523.61891431
PAW double counting = 75273.17499217 -74530.24151270
entropy T*S EENTRO = -0.00133232
eigenvalues EBANDS = -7302.62134154
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1703.78032931 eV
energy without entropy = -1703.77899698 energy(sigma->0) = -1703.77988520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) : 0.2858412E+02 (-0.1848604E+02)
number of electron 1184.9999991 magnetization
Broyden mixing:
rms(total) = 0.51841E+01 rms(broyden)= 0.51730E+01
rms(prec ) = 0.64961E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30512.04885528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3525.13337935
PAW double counting = 82056.11498525 -81309.99749799
entropy T*S EENTRO = 0.09643796
eigenvalues EBANDS = -7337.35509784
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1675.19621083 eV
energy without entropy = -1675.29264879 energy(sigma->0) = -1675.22835682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) : 0.2210566E+02 (-0.1150108E+02)
number of electron 1185.0000160 magnetization
Broyden mixing:
rms(total) = 0.44671E+01 rms(broyden)= 0.44568E+01
rms(prec ) = 0.55856E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30626.65912125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3532.55943654
PAW double counting = 87233.03471574 -86486.39023196
entropy T*S EENTRO = -0.02505911
eigenvalues EBANDS = -7208.47073251
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1653.09055483 eV
energy without entropy = -1653.06549572 energy(sigma->0) = -1653.08220179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.9829853E+00 (-0.6037870E+01)
number of electron 1185.0000256 magnetization
Broyden mixing:
rms(total) = 0.42013E+01 rms(broyden)= 0.41907E+01
rms(prec ) = 0.52080E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30713.06403636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.42407117
PAW double counting = 90836.09544928 -90089.04731156
entropy T*S EENTRO = 0.06959805
eigenvalues EBANDS = -7127.44577784
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1652.10756953 eV
energy without entropy = -1652.17716758 energy(sigma->0) = -1652.13076888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.7107462E+01 (-0.4197363E+01)
number of electron 1185.0000038 magnetization
Broyden mixing:
rms(total) = 0.37621E+01 rms(broyden)= 0.37534E+01
rms(prec ) = 0.49032E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30766.46931611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3542.44403621
PAW double counting = 94087.61213411 -93339.77474604
entropy T*S EENTRO = -0.03156931
eigenvalues EBANDS = -7071.64108427
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1645.00010769 eV
energy without entropy = -1644.96853838 energy(sigma->0) = -1644.98958458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.5379361E+01 (-0.2076147E+01)
number of electron 1185.0000120 magnetization
Broyden mixing:
rms(total) = 0.22141E+01 rms(broyden)= 0.22071E+01
rms(prec ) = 0.27946E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30793.55819574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3544.88871401
PAW double counting = 95899.85799267 -95151.57605504
entropy T*S EENTRO = -0.17878205
eigenvalues EBANDS = -7041.91485841
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1639.62074683 eV
energy without entropy = -1639.44196478 energy(sigma->0) = -1639.56115281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) : 0.1656404E+01 (-0.1861906E+01)
number of electron 1185.0000137 magnetization
Broyden mixing:
rms(total) = 0.27976E+01 rms(broyden)= 0.27896E+01
rms(prec ) = 0.36225E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30829.87087807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3547.42673970
PAW double counting = 97837.71349165 -97088.76292136
entropy T*S EENTRO = -0.06094495
eigenvalues EBANDS = -7007.27026726
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1637.96434257 eV
energy without entropy = -1637.90339762 energy(sigma->0) = -1637.94402759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.1396170E+01 (-0.1531448E+01)
number of electron 1185.0000208 magnetization
Broyden mixing:
rms(total) = 0.22848E+01 rms(broyden)= 0.22749E+01
rms(prec ) = 0.30413E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30837.96019955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3548.37961362
PAW double counting = 99044.93977035 -98295.35472774
entropy T*S EENTRO = -0.12752031
eigenvalues EBANDS = -6999.30554629
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1636.56817219 eV
energy without entropy = -1636.44065188 energy(sigma->0) = -1636.52566542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) : 0.6925754E+00 (-0.1092225E+01)
number of electron 1185.0000158 magnetization
Broyden mixing:
rms(total) = 0.25118E+01 rms(broyden)= 0.25052E+01
rms(prec ) = 0.33566E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30854.65223969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3549.93783443
PAW double counting = 99974.51917423 -99224.61643845
entropy T*S EENTRO = -0.22041521
eigenvalues EBANDS = -6983.70394987
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1635.87559682 eV
energy without entropy = -1635.65518162 energy(sigma->0) = -1635.80212509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) : 0.1368778E+01 (-0.1246384E+01)
number of electron 1185.0000104 magnetization
Broyden mixing:
rms(total) = 0.16884E+01 rms(broyden)= 0.16787E+01
rms(prec ) = 0.21800E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30864.05450544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3550.27572596
PAW double counting = 100471.76589592 -99721.55786161
entropy T*S EENTRO = -0.10416759
eigenvalues EBANDS = -6973.69234389
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1634.50681894 eV
energy without entropy = -1634.40265134 energy(sigma->0) = -1634.47209641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) : 0.5818899E+00 (-0.5984531E+00)
number of electron 1185.0000143 magnetization
Broyden mixing:
rms(total) = 0.21944E+01 rms(broyden)= 0.21899E+01
rms(prec ) = 0.28191E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30866.25093781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3550.76558324
PAW double counting = 100845.78631797 -100095.29599041
entropy T*S EENTRO = -0.13665925
eigenvalues EBANDS = -6971.65368050
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1633.92492903 eV
energy without entropy = -1633.78826978 energy(sigma->0) = -1633.87937595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.6340599E+00 (-0.4363555E+00)
number of electron 1185.0000123 magnetization
Broyden mixing:
rms(total) = 0.13205E+01 rms(broyden)= 0.13160E+01
rms(prec ) = 0.17360E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30872.13850613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3550.99515474
PAW double counting = 100936.75007041 -100186.21325708
entropy T*S EENTRO = -0.13849453
eigenvalues EBANDS = -6965.40627427
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1633.29086913 eV
energy without entropy = -1633.15237460 energy(sigma->0) = -1633.24470429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) : 0.3184705E-01 (-0.4157938E+00)
number of electron 1185.0000107 magnetization
Broyden mixing:
rms(total) = 0.16830E+01 rms(broyden)= 0.16796E+01
rms(prec ) = 0.21825E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30872.54364230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.14768115
PAW double counting = 101026.34555151 -100275.67068057
entropy T*S EENTRO = -0.25391718
eigenvalues EBANDS = -6965.14445242
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1633.25902209 eV
energy without entropy = -1633.00510490 energy(sigma->0) = -1633.17438303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.3213978E+00 (-0.1438413E+00)
number of electron 1185.0000109 magnetization
Broyden mixing:
rms(total) = 0.12649E+01 rms(broyden)= 0.12638E+01
rms(prec ) = 0.16472E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30872.11790942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.16556240
PAW double counting = 101042.40637003 -100291.64689145
entropy T*S EENTRO = -0.25273683
eigenvalues EBANDS = -6965.35245671
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.93762426 eV
energy without entropy = -1632.68488744 energy(sigma->0) = -1632.85337865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2526851E-01 (-0.1485615E+00)
number of electron 1185.0000135 magnetization
Broyden mixing:
rms(total) = 0.13739E+01 rms(broyden)= 0.13723E+01
rms(prec ) = 0.17899E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30874.05683748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.23994691
PAW double counting = 101032.35713077 -100281.55074697
entropy T*S EENTRO = -0.33733362
eigenvalues EBANDS = -6963.47549010
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.96289277 eV
energy without entropy = -1632.62555915 energy(sigma->0) = -1632.85044823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) : 0.7228943E-01 (-0.1963371E+00)
number of electron 1185.0000109 magnetization
Broyden mixing:
rms(total) = 0.12348E+01 rms(broyden)= 0.12330E+01
rms(prec ) = 0.16325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30878.97729881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.42540202
PAW double counting = 101045.97583104 -100295.15620443
entropy T*S EENTRO = -0.30640090
eigenvalues EBANDS = -6958.71236999
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.89060334 eV
energy without entropy = -1632.58420244 energy(sigma->0) = -1632.78846971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) : 0.1492706E+00 (-0.1538815E+00)
number of electron 1185.0000136 magnetization
Broyden mixing:
rms(total) = 0.55237E+00 rms(broyden)= 0.54873E+00
rms(prec ) = 0.72959E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30877.73522139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.39021921
PAW double counting = 101003.37163448 -100252.46822566
entropy T*S EENTRO = -0.35090584
eigenvalues EBANDS = -6959.80927124
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.74133272 eV
energy without entropy = -1632.39042689 energy(sigma->0) = -1632.62436411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) :-0.5076641E-01 (-0.1072710E+00)
number of electron 1185.0000118 magnetization
Broyden mixing:
rms(total) = 0.68175E+00 rms(broyden)= 0.68008E+00
rms(prec ) = 0.91738E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30880.01127037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.49608870
PAW double counting = 101001.65749200 -100250.72437070
entropy T*S EENTRO = -0.31838418
eigenvalues EBANDS = -6957.75209230
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.79209913 eV
energy without entropy = -1632.47371495 energy(sigma->0) = -1632.68597107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.4742617E-01 (-0.7632744E-01)
number of electron 1185.0000126 magnetization
Broyden mixing:
rms(total) = 0.52264E+00 rms(broyden)= 0.52089E+00
rms(prec ) = 0.69834E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30880.51307775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.46971368
PAW double counting = 100984.16794488 -100233.19482532
entropy T*S EENTRO = -0.39230705
eigenvalues EBANDS = -6957.14255913
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.74467297 eV
energy without entropy = -1632.35236591 energy(sigma->0) = -1632.61390395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.4589781E-01 (-0.3207179E-01)
number of electron 1185.0000126 magnetization
Broyden mixing:
rms(total) = 0.26455E+00 rms(broyden)= 0.26327E+00
rms(prec ) = 0.34173E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30881.62794766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.53077108
PAW double counting = 100972.02602622 -100221.03087307
entropy T*S EENTRO = -0.38771190
eigenvalues EBANDS = -6956.06947755
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.69877515 eV
energy without entropy = -1632.31106325 energy(sigma->0) = -1632.56953785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5960898E-02 (-0.1433776E-01)
number of electron 1185.0000126 magnetization
Broyden mixing:
rms(total) = 0.18779E+00 rms(broyden)= 0.18689E+00
rms(prec ) = 0.24665E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30881.79041948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.53988886
PAW double counting = 100961.75221073 -100210.74389811
entropy T*S EENTRO = -0.35410699
eigenvalues EBANDS = -6955.96884879
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.70473605 eV
energy without entropy = -1632.35062906 energy(sigma->0) = -1632.58670039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.7920578E-02 (-0.6829715E-02)
number of electron 1185.0000126 magnetization
Broyden mixing:
rms(total) = 0.11499E+00 rms(broyden)= 0.11403E+00
rms(prec ) = 0.14805E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30882.44119238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.55716447
PAW double counting = 100948.02870427 -100197.00184077
entropy T*S EENTRO = -0.37780539
eigenvalues EBANDS = -6955.32228340
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.69681547 eV
energy without entropy = -1632.31901009 energy(sigma->0) = -1632.57088035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) :-0.2288637E-02 (-0.4011108E-02)
number of electron 1185.0000123 magnetization
Broyden mixing:
rms(total) = 0.11008E+00 rms(broyden)= 0.10952E+00
rms(prec ) = 0.14380E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30882.63726424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.56295982
PAW double counting = 100937.51309450 -100186.46968202
entropy T*S EENTRO = -0.37363236
eigenvalues EBANDS = -6955.15501754
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.69910411 eV
energy without entropy = -1632.32547175 energy(sigma->0) = -1632.57455999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2242734E-02 (-0.2829721E-02)
number of electron 1185.0000127 magnetization
Broyden mixing:
rms(total) = 0.69475E-01 rms(broyden)= 0.69083E-01
rms(prec ) = 0.89781E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30883.18904665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.58399055
PAW double counting = 100924.57237323 -100173.51573701
entropy T*S EENTRO = -0.36699314
eigenvalues EBANDS = -6954.64188607
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.69686138 eV
energy without entropy = -1632.32986823 energy(sigma->0) = -1632.57453033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) : 0.1512371E-03 (-0.8783222E-03)
number of electron 1185.0000125 magnetization
Broyden mixing:
rms(total) = 0.50794E-01 rms(broyden)= 0.50538E-01
rms(prec ) = 0.65094E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30883.76740580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.60992524
PAW double counting = 100919.14002200 -100168.07889245
entropy T*S EENTRO = -0.37817093
eigenvalues EBANDS = -6954.08262592
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.69671014 eV
energy without entropy = -1632.31853921 energy(sigma->0) = -1632.57065316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) : 0.1815290E-03 (-0.6884140E-03)
number of electron 1185.0000126 magnetization
Broyden mixing:
rms(total) = 0.40624E-01 rms(broyden)= 0.40388E-01
rms(prec ) = 0.52398E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30884.20786424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.62697600
PAW double counting = 100915.11589225 -100164.05364011
entropy T*S EENTRO = -0.37444887
eigenvalues EBANDS = -6953.66388136
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.69652861 eV
energy without entropy = -1632.32207974 energy(sigma->0) = -1632.57171232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.7429900E-04 (-0.2504036E-03)
number of electron 1185.0000126 magnetization
Broyden mixing:
rms(total) = 0.28188E-01 rms(broyden)= 0.28047E-01
rms(prec ) = 0.35398E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30884.50103038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.64152967
PAW double counting = 100909.58726693 -100158.52189616
entropy T*S EENTRO = -0.37311944
eigenvalues EBANDS = -6953.38979125
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.69660291 eV
energy without entropy = -1632.32348347 energy(sigma->0) = -1632.57222976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) :-0.1140150E-05 (-0.1771102E-03)
number of electron 1185.0000125 magnetization
Broyden mixing:
rms(total) = 0.23006E-01 rms(broyden)= 0.22863E-01
rms(prec ) = 0.28932E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30884.73815497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.64991460
PAW double counting = 100905.42318980 -100154.35435732
entropy T*S EENTRO = -0.37295022
eigenvalues EBANDS = -6953.16468367
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.69660405 eV
energy without entropy = -1632.32365383 energy(sigma->0) = -1632.57228731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.3173771E-04 (-0.1472301E-03)
number of electron 1185.0000126 magnetization
Broyden mixing:
rms(total) = 0.20115E-01 rms(broyden)= 0.19978E-01
rms(prec ) = 0.25877E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30884.87558257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.65520226
PAW double counting = 100903.51090763 -100152.44037393
entropy T*S EENTRO = -0.37508384
eigenvalues EBANDS = -6953.03207959
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.69657231 eV
energy without entropy = -1632.32148848 energy(sigma->0) = -1632.57154437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1057898E-04 (-0.6556097E-04)
number of electron 1185.0000125 magnetization
Broyden mixing:
rms(total) = 0.14479E-01 rms(broyden)= 0.14423E-01
rms(prec ) = 0.18656E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30884.99685897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.65914481
PAW double counting = 100901.86063476 -100150.78922477
entropy T*S EENTRO = -0.37289614
eigenvalues EBANDS = -6952.91779915
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.69656173 eV
energy without entropy = -1632.32366560 energy(sigma->0) = -1632.57226302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1785
total energy-change (2. order) :-0.2897301E-05 (-0.3109724E-04)
number of electron 1185.0000125 magnetization
Broyden mixing:
rms(total) = 0.10747E-01 rms(broyden)= 0.10707E-01
rms(prec ) = 0.13911E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30885.11972162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.66406940
PAW double counting = 100900.85071539 -100149.77900463
entropy T*S EENTRO = -0.37415901
eigenvalues EBANDS = -6952.79890188
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.69656463 eV
energy without entropy = -1632.32240562 energy(sigma->0) = -1632.57184496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1455
total energy-change (2. order) : 0.6288457E-05 (-0.2157303E-04)
number of electron 1185.0000125 magnetization
Broyden mixing:
rms(total) = 0.73663E-02 rms(broyden)= 0.73251E-02
rms(prec ) = 0.94102E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30885.16811348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.66602324
PAW double counting = 100900.45702156 -100149.38470958
entropy T*S EENTRO = -0.37432049
eigenvalues EBANDS = -6952.75289732
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.69655834 eV
energy without entropy = -1632.32223785 energy(sigma->0) = -1632.57178485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.9540301E-05 (-0.1322147E-04)
number of electron 1185.0000126 magnetization
Broyden mixing:
rms(total) = 0.61381E-02 rms(broyden)= 0.61111E-02
rms(prec ) = 0.81311E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30885.24625923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.66888559
PAW double counting = 100900.41240853 -100149.33987668
entropy T*S EENTRO = -0.37459353
eigenvalues EBANDS = -6952.67757030
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.69656788 eV
energy without entropy = -1632.32197436 energy(sigma->0) = -1632.57170337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.7614362E-05 (-0.6381951E-05)
number of electron 1185.0000126 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.59550504
Ewald energy TEWEN = -30970.71409909
-Hartree energ DENC = -30885.28133503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3551.67005574
PAW double counting = 100900.20416605 -100149.13149202
entropy T*S EENTRO = -0.37445620
eigenvalues EBANDS = -6952.64393652
atomic energy EATOM = 61416.97903177
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.69656027 eV
energy without entropy = -1632.32210407 energy(sigma->0) = -1632.57174153
--------------------------------------------------------------------------------------------------------
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 -57.0555 2 -52.0999 3 -53.6360 4 -54.7427 5 -54.1603
6 -52.0206 7 -53.5913 8 -55.1103 9 -52.2718 10 -54.9483
11 -53.5219 12 -52.7523 13 -54.0426 14 -54.3693 15 -52.7791
16 -53.5730 17 -53.4958 18 -54.3653 19 -52.8962 20 -53.4159
21 -51.6172 22 -52.8761 23 -53.2431 24 -51.8326 25 -51.6863
26 -51.0538 27 -53.2085 28 -52.8982 29 -52.0414 30 -53.2157
31 -51.5613 32 -53.0824 33 -51.4704 34 -51.8873 35 -52.0419
36 -52.3434 37 -53.6948 38 -52.0583 39 -52.7035 40 -52.3509
41 -52.0365 42 -51.0628 43 -52.8335 44 -52.2172 45 -53.7929
46 -52.0439 47 -52.7143 48 -51.9797 49 -52.9507 50 -55.0263
51 -54.4952 52 -54.7905 53 -87.7689 54 -88.1949 55 -87.9010
56 -88.1248 57 -89.0336 58 -88.6246 59 -88.8184 60 -88.6736
61 -89.2176 62 -89.6451 63 -87.9537 64 -87.8681 65 -89.3256
66 -88.7256 67 -88.2835 68 -88.6194 69 -88.4710 70 -88.6727
71 -88.8104 72 -89.2764 73 -88.6141 74 -89.0760 75 -88.1856
76 -87.8521 77 -88.2393 78 -88.5989 79 -88.3950 80 -88.8095
81 -89.4090 82 -89.8257 83 -90.1687 84 -88.1372 85 -89.3046
86 -88.6490 87 -88.6445 88 -88.8176 89 -88.1669 90 -88.4666
91 -89.2869 92 -87.4179 93 -86.9028 94 -89.1088 95 -89.1538
96 -88.9693 97 -89.2670 98 -89.1085 99 -89.0835 100 -88.2990
101 -87.7022 102 -88.7181 103 -87.9791 104 -89.4624 105 -88.4300
106 -87.8858 107 -88.0201 108 -89.0756 109 -72.6829 110 -73.7758
111 -74.2412 112 -75.4949 113 -74.3840 114 -72.8869 115 -73.1627
116 -73.3726 117 -73.9818 118 -73.9131 119 -74.4058 120 -72.2150
121 -74.6019 122 -73.7596 123 -72.8276 124 -76.2935 125 -73.2898
126 -72.5555 127 -74.9183 128 -73.6741 129 -73.9122 130 -74.2164
131 -73.0335 132 -74.0048 133 -75.0601 134 -72.9544 135 -72.9680
136 -74.5824 137 -75.7685 138 -75.5747 139 -74.4171 140 -74.4361
141 -73.2783 142 -74.0065 143 -72.9441 144 -72.5127 145 -73.0440
146 -74.6180 147 -71.9142 148 -76.0486 149 -72.0709 150 -72.8494
151 -73.3426 152 -74.6876 153 -74.3218 154 -74.4621 155 -74.0223
156 -75.5859 157 -73.1398 158 -73.7185 159 -75.6773 160 -75.8149
161 -74.2074 162 -73.2156 163 -75.0103 164 -73.9635 165 -75.3929
166 -73.1752 167 -75.9020 168 -75.0592 169 -74.8054 170 -72.8508
171 -74.8163 172 -74.5950 173 -74.8852 174 -73.6237 175 -73.3507
176 -73.5520 177 -73.7082 178 -71.8518 179 -75.6479 180 -75.7061
181 -73.3588 182 -72.7283 183 -75.8731 184 -72.2934 185 -72.1634
186 -72.6429 187 -76.6057 188 -73.9651 189 -73.3484 190 -74.0685
191 -73.7016 192 -73.5314 193 -74.8589 194 -73.4334 195 -72.7858
196 -72.3716 197 -73.5742 198 -73.1667 199 -72.8043 200 -74.3453
201 -74.4279 202 -73.7954 203 -72.9346 204 -72.7996 205 -73.6940
206 -74.6685 207 -72.9820 208 -75.5353 209 -72.6400 210 -74.1409
211 -75.5075 212 -72.1535 213 -74.5377 214 -72.2613 215 -73.3164
216 -72.9983 217 -37.4503 218 -35.6550 219 -36.1601 220 -37.1113
221 -35.5984 222 -35.9625 223 -34.9021 224 -35.0438 225 -35.2294
226 -36.9241 227 -36.0068 228 -36.0055 229 -37.0271 230 -37.5402
231 -36.1139 232 -35.4056 233 -35.1604 234 -35.6550 235 -35.1495
236 -35.1894 237 -35.3774 238 -34.3703 239 -34.8240 240 -34.6764
241 -36.8133 242 -35.8237 243 -36.3816 244 -36.6777 245 -36.9187
246 -36.8350 247 -35.4501 248 -35.5321 249 -35.2412 250 -36.5972
251 -35.0444 252 -35.7892 253 -35.2841 254 -35.5321 255 -35.2357
256 -36.1962 257 -35.9975 258 -35.8433 259 -34.8624 260 -35.7482
261 -35.0082 262 -35.3348 263 -35.8693 264 -35.9908 265 -36.0353
266 -36.4426 267 -35.5643 268 -36.3283 269 -35.3574 270 -35.1755
271 -36.3886 272 -36.8554 273 -36.4409 274 -35.9007 275 -34.7742
276 -36.0319 277 -36.3062 278 -35.9543 279 -36.0508 280 -36.1446
281 -37.0395 282 -37.0959 283 -36.1624 284 -36.6876 285 -35.7276
286 -36.4932 287 -35.5663 288 -36.0753 289 -35.0085 290 -35.0516
291 -34.7172 292 -36.4461 293 -36.6383 294 -36.7646 295 -34.8306
296 -34.9772 297 -35.0271 298 -37.2901 299 -39.2274 300 -37.0538
301 -35.6183 302 -36.0894 303 -35.7079 304 -38.0310 305 -36.3755
306 -35.7482 307 -36.6737 308 -35.5781 309 -35.1799 310 -36.2731
311 -35.7358 312 -36.0407 313 -37.0114 314 -39.9379 315 -39.3767
316 -39.6369 317 -38.4544 318 -37.4604 319 -37.5363 320 -37.6012
321 -38.5552
E-fermi : 1.7499 XC(G=0): -8.7614 alpha+bet : -8.4775
Fermi energy: 1.7498721378
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.9747 2.00000
2 -21.9445 2.00000
3 -21.5062 2.00000
4 -21.5014 2.00000
5 -21.3405 2.00000
6 -21.2705 2.00000
7 -20.8687 2.00000
8 -20.4831 2.00000
9 -20.4271 2.00000
10 -20.3404 2.00000
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12 -19.8110 2.00000
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14 -19.4749 2.00000
15 -19.2233 2.00000
16 -19.1514 2.00000
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18 -19.0626 2.00000
19 -19.0285 2.00000
20 -18.8574 2.00000
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22 -18.7877 2.00000
23 -18.5868 2.00000
24 -18.5036 2.00000
25 -18.3871 2.00000
26 -18.2240 2.00000
27 -18.0782 2.00000
28 -18.0584 2.00000
29 -17.9725 2.00000
30 -17.9232 2.00000
31 -17.9134 2.00000
32 -17.8626 2.00000
33 -17.7050 2.00000
34 -17.6837 2.00000
35 -17.6654 2.00000
36 -17.6603 2.00000
37 -17.6424 2.00000
38 -17.6173 2.00000
39 -17.5330 2.00000
40 -17.4956 2.00000
41 -17.4403 2.00000
42 -17.4096 2.00000
43 -17.3887 2.00000
44 -17.3041 2.00000
45 -17.2976 2.00000
46 -17.2365 2.00000
47 -17.1657 2.00000
48 -17.1387 2.00000
49 -17.1198 2.00000
50 -17.0965 2.00000
51 -16.9690 2.00000
52 -16.9487 2.00000
53 -16.9412 2.00000
54 -16.9238 2.00000
55 -16.8565 2.00000
56 -16.7420 2.00000
57 -16.7048 2.00000
58 -16.6836 2.00000
59 -16.6668 2.00000
60 -16.5909 2.00000
61 -16.4725 2.00000
62 -16.4341 2.00000
63 -16.3733 2.00000
64 -16.3519 2.00000
65 -16.3396 2.00000
66 -16.3150 2.00000
67 -16.2955 2.00000
68 -16.1965 2.00000
69 -16.1841 2.00000
70 -16.1673 2.00000
71 -16.1519 2.00000
72 -16.0698 2.00000
73 -15.9820 2.00000
74 -15.9645 2.00000
75 -15.9533 2.00000
76 -15.8501 2.00000
77 -15.8058 2.00000
78 -15.7148 2.00000
79 -15.6746 2.00000
80 -15.6524 2.00000
81 -15.6439 2.00000
82 -15.6135 2.00000
83 -15.6070 2.00000
84 -15.5928 2.00000
85 -15.5649 2.00000
86 -15.5308 2.00000
87 -15.4794 2.00000
88 -15.4547 2.00000
89 -15.4348 2.00000
90 -15.1481 2.00000
91 -15.1332 2.00000
92 -15.1251 2.00000
93 -15.1206 2.00000
94 -15.0832 2.00000
95 -15.0721 2.00000
96 -15.0072 2.00000
97 -14.9892 2.00000
98 -14.8297 2.00000
99 -14.8103 2.00000
100 -14.7462 2.00000
101 -14.5230 2.00000
102 -14.5043 2.00000
103 -14.0521 2.00000
104 -14.0196 2.00000
105 -13.9291 2.00000
106 -13.8934 2.00000
107 -13.8436 2.00000
108 -13.5650 2.00000
109 -13.4923 2.00000
110 -13.4362 2.00000
111 -13.2852 2.00000
112 -13.2397 2.00000
113 -13.0423 2.00000
114 -12.9285 2.00000
115 -12.7016 2.00000
116 -12.5076 2.00000
117 -12.4757 2.00000
118 -12.3476 2.00000
119 -12.3187 2.00000
120 -12.0379 2.00000
121 -11.9919 2.00000
122 -11.8275 2.00000
123 -11.7601 2.00000
124 -11.6899 2.00000
125 -11.6827 2.00000
126 -11.6477 2.00000
127 -11.5409 2.00000
128 -11.4821 2.00000
129 -11.3681 2.00000
130 -11.1870 2.00000
131 -11.1157 2.00000
132 -10.9990 2.00000
133 -10.9781 2.00000
134 -10.9325 2.00000
135 -10.7760 2.00000
136 -10.7548 2.00000
137 -10.7164 2.00000
138 -10.6798 2.00000
139 -10.6753 2.00000
140 -10.6331 2.00000
141 -10.5373 2.00000
142 -10.4589 2.00000
143 -10.4397 2.00000
144 -10.3458 2.00000
145 -10.2474 2.00000
146 -10.0134 2.00000
147 -9.9931 2.00000
148 -9.9037 2.00000
149 -9.8952 2.00000
150 -9.5425 2.00000
151 -9.5212 2.00000
152 -9.2617 2.00000
153 -9.1650 2.00000
154 -9.1508 2.00000
155 -9.0371 2.00000
156 -8.7275 2.00000
157 -8.5843 2.00000
158 -8.5633 2.00000
159 -8.3302 2.00000
160 -8.1721 2.00000
161 -8.0798 2.00000
162 -8.0460 2.00000
163 -8.0002 2.00000
164 -7.8944 2.00000
165 -7.7302 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 24.9067593 23.4019820 17.1011445 -20.6862585 -21.0543698 -3.7583903
in kB 11.4173962 10.7275979 7.8392592 -9.4826953 -9.6514395 -1.7228669
external PRESSURE = 9.9947511 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.77 kB
total pressure = 13.76 kB
Total+kin. 15.240 14.508 11.537 -9.660 -9.890 -2.071
energy-cutoff : 400.00
volume of cell : 3495.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.39429 0.44884 2.81602 -2.215086 0.319505 -4.135228
3.43269 3.57606 8.60764 12.182710 5.156531 2.962343
11.11898 3.85321 9.11170 -3.480248 -2.995312 -7.586305
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11.74607 6.51342 7.27202 -8.294444 15.032139 -1.799774
3.60058 6.15793 12.91581 6.155903 -9.874803 9.054414
1.03769 10.08030 12.04740 1.501805 1.557844 -0.925886
3.19686 0.59908 6.21565 1.609812 -2.038510 0.371689
10.46765 14.92693 5.29718 -0.296315 0.212431 0.053862
3.01940 11.47999 1.06175 4.547843 6.850940 -3.620173
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15.95796 14.91612 12.62017 -0.579291 -0.361152 -0.366399
1.21151 13.67412 12.45097 0.084763 0.152900 -0.023681
12.06643 11.38955 11.37270 -1.796390 -0.048285 1.627377
12.60504 13.08185 11.45408 -0.529876 0.161644 0.028934
13.65282 11.78394 12.07422 -0.603133 -0.204322 0.360137
6.37199 10.98629 10.40858 -0.324896 0.539056 -1.155208
6.76110 11.86099 11.90784 -0.640914 0.461414 0.257878
7.99483 10.84627 11.12530 -0.272463 -0.326495 -0.474150
6.78733 14.14179 0.62725 1.227003 0.634921 0.331661
6.22362 12.68046 1.47189 0.206489 -0.209116 -0.301319
7.64338 12.59928 0.40318 0.764650 0.520385 -0.402156
15.80061 0.67613 7.29683 -0.724304 -0.052067 -1.004842
0.35650 14.94957 6.82534 -0.757075 -1.297159 -1.335536
1.63271 0.31801 7.08646 1.720906 1.415542 -3.056237
7.47600 1.84459 12.43764 2.454999 1.370517 0.166070
5.76693 1.39060 12.23721 -2.018281 0.651752 0.679589
7.01835 0.14501 12.26767 -0.845198 -0.624307 0.587891
6.84704 8.29830 4.20762 0.682839 0.494813 -0.097288
7.23767 6.56422 4.30817 -0.196300 -0.432707 -0.368830
5.54841 7.08470 4.18801 0.752837 -2.163670 0.006213
-----------------------------------------------------------------------------------
total drift: 0.020457 0.046365 0.021305
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1632.6965602684 eV
energy without entropy= -1632.3221040675 energy(sigma->0) = -1632.57174153
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 600725947 0 0
RANDOM_SEED = 600725947 0 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 2 -------------------------------------------
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Iteration 2( 1) number of electron 1185.0000285 magnetization
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Iteration 2( 2) number of electron 1185.0000211 magnetization
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Iteration 2( 3) number of electron 1185.0000242 magnetization
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Iteration 2( 4) number of electron 1185.0000270 magnetization
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Iteration 2( 5) number of electron 1185.0000318 magnetization
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Iteration 2( 6) number of electron 1185.0000259 magnetization
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Iteration 2( 7) number of electron 1185.0000251 magnetization
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Iteration 2( 8) number of electron 1185.0000264 magnetization
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Iteration 2( 9) number of electron 1185.0000266 magnetization
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Iteration 2( 10) number of electron 1185.0000264 magnetization
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Iteration 2( 11) number of electron 1185.0000265 magnetization
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Iteration 2( 12) number of electron 1185.0000269 magnetization
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Iteration 2( 13) number of electron 1185.0000276 magnetization
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Iteration 2( 14) number of electron 1185.0000262 magnetization
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Iteration 2( 15) number of electron 1185.0000272 magnetization
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Iteration 2( 16) number of electron 1185.0000266 magnetization
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Iteration 2( 17) number of electron 1185.0000272 magnetization
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Iteration 2( 18) number of electron 1185.0000268 magnetization
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Iteration 2( 19) number of electron 1185.0000274 magnetization
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Iteration 2( 20) number of electron 1185.0000271 magnetization
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Iteration 2( 21) number of electron 1185.0000272 magnetization
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Iteration 2( 22) number of electron 1185.0000271 magnetization
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Iteration 2( 23) number of electron 1185.0000271 magnetization
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Iteration 2( 24) number of electron 1185.0000271 magnetization
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Iteration 2( 25) number of electron 1185.0000271 magnetization
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Iteration 2( 26) number of electron 1185.0000271 magnetization
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Iteration 2( 27) number of electron 1185.0000271 magnetization