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 2024.02.09 07:32:04
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 = * (Si40C80O40H203)2 (P1) ~ Thermoset:amorphous(80_(dimethyl_siloxane)) (VASP-MD)
PREC = Normal
ENCUT = 400.000
IBRION = 0
NSW = 30
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
ISYM = 0
SMASS = 0
POTIM = 4.0
NBLOCK = 1
TEBEG = 298.0
NWRITE = -1
ML_LMLFF = .TRUE.
ML_MODE = train
ML_LBASIS_DISCARD = .TRUE.
ML_MCONF_NEW = 5
ML_CTIFOR = 0.002
ML_CX = 0.0
ML_SCLC_CTIFOR = 0.6
ML_WTOTEN = 1.0
ML_WTIFOR = 1.0
ML_WTSIF = 1.0
ML_ISCALE_TOTEN = 2
ML_RCUT1 = 8.0
ML_RCUT2 = 5.0
ML_SION1 = 0.5
ML_SION2 = 0.5
ML_MRB1 = 12
ML_MRB2 = 8
ML_W1 = 0.1
ML_LMAX2 = 3
ML_OUTBLOCK = 1
ML_OUTPUT_MODE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.32 0.73
NPAR = 15
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| ----> 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: * (Si40C80O40H203)2 (P1) ~ Thermoset:am
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 0.411 0.073 0.010- 647 1.84 648 1.85 81 1.86 82 1.88
2 0.551 0.030 0.012- 649 1.85 648 1.86 83 1.87 84 1.89
3 0.572 0.992 0.142- 650 1.84 649 1.85 86 1.87 85 1.88
4 0.544 0.855 0.179- 650 1.84 651 1.85 87 1.88 88 1.88
5 0.615 0.752 0.248- 652 1.84 651 1.86 89 1.87 90 1.88
6 0.662 0.677 0.352- 653 1.83 652 1.85 91 1.87 92 1.88
7 0.708 0.787 0.427- 653 1.82 654 1.83 94 1.88 93 1.88
8 0.788 0.787 0.542- 654 1.84 655 1.86 95 1.87 96 1.88 44 2.57
9 0.733 0.727 0.661- 691 1.59 655 1.84 656 1.85 97 1.86 98 1.87
10 0.729 0.706 0.796- 456 1.71 656 1.85 657 1.85 99 1.87 100 1.88
11 0.867 0.704 0.829- 657 1.83 658 1.85 102 1.88 101 1.88
12 0.973 0.624 0.778- 659 1.85 658 1.85 103 1.87 104 1.88
13 0.021 0.505 0.730- 660 1.84 659 1.86 105 1.88 106 1.88
14 0.019 0.448 0.601- 661 1.84 660 1.84 107 1.87 108 1.88
15 0.049 0.347 0.514- 662 1.83 661 1.85 109 1.87 110 1.88
16 0.003 0.224 0.475- 662 1.83 663 1.84 111 1.87 112 1.88
17 0.861 0.216 0.474- 663 1.84 664 1.85 113 1.88 114 1.88
18 0.838 0.101 0.556- 664 1.84 116 1.88 665 1.89 115 1.89
19 0.693 0.096 0.526- 118 1.85 666 1.85 665 1.87 117 1.93
20 0.594 0.999 0.545- 666 1.84 667 1.85 120 1.87 119 1.87
21 0.558 0.913 0.433- 667 1.85 668 1.86 122 1.88 121 1.88
22 0.467 0.869 0.324- 669 1.82 668 1.86 124 1.88 123 1.90
23 0.345 0.805 0.344- 670 1.82 669 1.84 125 1.84 126 1.88
24 0.246 0.715 0.301- 670 1.84 671 1.84 128 1.88 127 1.89
25 0.173 0.602 0.257- 671 1.83 672 1.84 130 1.88 129 1.89
26 0.248 0.500 0.189- 673 1.83 672 1.85 132 1.88 131 1.94
27 0.306 0.393 0.234- 673 1.76 674 1.84 133 1.86 134 1.88
28 0.273 0.284 0.320- 674 1.84 675 1.87 136 1.88 135 1.90
29 0.175 0.186 0.366- 675 1.85 676 1.87 138 1.88 137 1.91
30 0.098 0.097 0.448- 677 1.79 676 1.84 140 1.87 139 1.89
31 0.201 0.022 0.404- 677 1.80 678 1.87 142 1.88 141 1.89
32 0.202 0.892 0.467- 678 1.84 143 1.84 679 1.85 144 1.88
33 0.216 0.902 0.610- 680 1.83 679 1.84 146 1.88 145 1.89
34 0.345 0.937 0.568- 680 1.83 681 1.83 147 1.86 148 1.87
35 0.351 0.857 0.683- 681 1.83 682 1.85 150 1.88 149 1.90
36 0.379 0.756 0.781- 683 1.82 682 1.83 151 1.87 152 1.88
37 0.358 0.725 0.914- 683 1.83 684 1.83 154 1.88 153 1.88
38 0.441 0.617 0.956- 684 1.84 685 1.84 155 1.87 156 1.88
39 0.523 0.589 0.852- 686 1.84 685 1.85 157 1.88 158 1.88
40 0.604 0.475 0.827- 687 1.84 686 1.84 159 1.87 160 1.88
41 0.695 0.495 0.727- 688 1.85 687 1.85 162 1.88 161 1.88
42 0.762 0.565 0.620- 689 1.78 688 1.85 163 1.88 164 1.88
43 0.844 0.661 0.644- 689 1.82 690 1.86 655 1.86 166 1.87 165 1.92
44 0.855 0.804 0.642- 690 1.86 691 1.88 168 1.88 167 1.89 95 2.20 8 2.57
45 0.721 0.866 0.666- 276 1.62 691 1.86 692 1.87 169 1.88 170 1.88
46 0.589 0.832 0.722- 693 1.87 171 1.88 692 1.88 172 1.89
47 0.522 0.742 0.625- 694 1.85 173 1.87 693 1.87 174 1.88
48 0.418 0.654 0.609- 695 1.84 694 1.87 175 1.87 176 1.88
49 0.470 0.576 0.715- 695 1.82 696 1.84 177 1.87 178 1.88
50 0.407 0.448 0.721- 697 1.83 696 1.85 180 1.88 179 1.89
51 0.409 0.378 0.843- 697 1.83 698 1.84 181 1.87 182 1.88
52 0.354 0.302 0.941- 698 1.84 699 1.84 183 1.87 184 1.87
53 0.310 0.167 0.932- 699 1.84 700 1.86 186 1.88 185 1.90
54 0.200 0.113 0.007- 701 1.83 700 1.86 188 1.87 187 1.90
55 0.109 0.212 0.976- 702 1.82 701 1.84 190 1.89 189 1.93
56 0.064 0.171 0.861- 702 1.76 703 1.86 191 1.87 192 1.88
57 0.067 0.129 0.727- 703 1.84 704 1.88 194 1.88 193 1.92
58 0.922 0.120 0.700- 705 1.85 704 1.87 196 1.88 195 1.90
59 0.797 0.153 0.768- 706 1.83 197 1.87 705 1.87 198 1.88
60 0.750 0.059 0.864- 707 1.84 706 1.85 199 1.86 200 1.89
61 0.665 0.133 0.785- 707 1.83 202 1.87 708 1.89 201 1.90
62 0.536 0.096 0.721- 709 1.87 708 1.87 204 1.88 203 1.91
63 0.576 0.188 0.619- 206 1.84 709 1.85 710 1.86 205 1.92
64 0.484 0.297 0.591- 711 1.84 710 1.85 208 1.88 207 1.88
65 0.354 0.268 0.542- 712 1.86 711 1.86 209 1.87 210 1.88
66 0.244 0.276 0.625- 713 1.85 712 1.86 211 1.88 212 1.88
67 0.237 0.141 0.671- 713 1.83 214 1.88 714 1.89 213 1.91
68 0.383 0.140 0.663- 714 1.87 715 1.88 216 1.88 215 1.89
69 0.439 0.121 0.528- 716 1.84 715 1.86 217 1.86 218 1.89
70 0.436 0.163 0.391- 716 1.85 717 1.87 220 1.88 219 1.90
71 0.538 0.171 0.288- 717 1.86 718 1.86 221 1.88 222 1.88
72 0.655 0.165 0.216- 719 1.85 718 1.87 223 1.87 224 1.88
73 0.779 0.232 0.183- 720 1.84 719 1.86 225 1.87 226 1.88
74 0.857 0.174 0.088- 721 1.85 720 1.85 228 1.88 227 1.89
75 0.832 0.036 0.056- 722 1.84 721 1.85 229 1.86 230 1.87
76 0.933 0.952 0.113- 722 1.84 723 1.85 232 1.88 231 1.88
77 0.076 0.963 0.102- 724 1.84 723 1.85 234 1.88 233 1.90
78 0.035 0.918 0.233- 725 1.84 724 1.86 236 1.88 235 1.88
79 0.041 0.779 0.254- 726 1.84 725 1.85 238 1.88 237 1.89
80 0.053 0.747 0.390- 646 1.43 726 1.83 240 1.89 239 1.90
81 0.435 0.152 0.979- 241 1.09 242 1.09 185 1.54 1 1.86
82 0.405 0.076 0.098- 245 1.09 243 1.09 244 1.09 1 1.88
83 0.555 0.098 0.069- 246 1.09 247 1.09 85 1.54 2 1.87
84 0.605 0.045 0.943- 250 1.09 248 1.09 249 1.09 2 1.89
85 0.532 0.071 0.133- 251 1.08 252 1.09 83 1.54 3 1.88
86 0.651 1.000 0.180- 255 1.09 254 1.09 253 1.09 3 1.87
87 0.477 0.804 0.206- 256 1.09 257 1.09 123 1.55 4 1.88
88 0.560 0.839 0.093- 258 1.09 260 1.09 259 1.09 4 1.88
89 0.694 0.714 0.234- 262 1.09 261 1.09 91 1.55 5 1.87
90 0.552 0.708 0.204- 263 1.09 264 1.09 265 1.09 5 1.88
91 0.692 0.653 0.273- 267 1.09 266 1.09 89 1.55 6 1.87
92 0.621 0.610 0.393- 270 1.09 269 1.09 268 1.09 6 1.88
93 0.628 0.810 0.393- 271 1.09 272 1.09 121 1.55 7 1.88
94 0.770 0.843 0.397- 273 1.09 274 1.09 275 1.09 7 1.88
95 0.806 0.867 0.575- 276 1.08 277 1.09 167 1.51 8 1.87 44 2.20
96 0.844 0.769 0.476- 278 1.09 279 1.09 280 1.09 8 1.88
97 0.708 0.646 0.684- 281 1.09 282 1.09 99 1.54 9 1.86
98 0.665 0.772 0.628- 285 1.09 283 1.09 284 1.09 9 1.87
99 0.675 0.654 0.749- 287 1.09 286 1.09 97 1.54 10 1.87
100 0.685 0.750 0.859- 290 1.09 288 1.09 289 1.09 10 1.88
101 0.917 0.684 0.900- 291 1.09 293 1.09 292 1.09 11 1.88
102 0.848 0.790 0.829- 296 1.09 294 1.09 295 1.09 11 1.88
103 0.936 0.553 0.815- 298 1.09 297 1.09 105 1.54 12 1.87
104 0.032 0.660 0.833- 299 1.09 300 1.09 301 1.09 12 1.88
105 0.988 0.501 0.812- 302 1.09 303 1.09 103 1.54 13 1.88
106 0.106 0.481 0.731- 304 1.09 306 1.09 305 1.09 13 1.88
107 0.099 0.412 0.613- 307 1.09 308 1.09 109 1.54 14 1.87
108 0.025 0.527 0.562- 311 1.09 310 1.09 309 1.09 14 1.88
109 0.120 0.390 0.547- 313 1.09 312 1.09 107 1.54 15 1.87
110 0.049 0.354 0.426- 314 1.09 316 1.09 315 1.09 15 1.88
111 0.982 0.141 0.498- 317 1.09 318 1.09 139 1.54 16 1.87
112 0.051 0.222 0.400- 321 1.09 320 1.09 319 1.09 16 1.88
113 0.866 0.149 0.415- 323 1.09 322 1.09 324 1.09 17 1.88
114 0.786 0.261 0.460- 327 1.09 326 1.09 325 1.09 17 1.88
115 0.809 0.077 0.637- 328 1.09 329 1.09 195 1.57 18 1.89
116 0.909 0.051 0.537- 331 1.09 330 1.09 332 1.09 18 1.88
117 0.666 0.182 0.513- 334 1.09 333 1.09 205 1.61 19 1.93
118 0.693 0.075 0.611- 335 1.08 336 1.09 337 1.09 19 1.85
119 0.648 0.952 0.597- 339 1.08 338 1.09 169 1.53 20 1.87
120 0.552 0.058 0.596- 342 1.09 340 1.09 341 1.09 709 1.69 20 1.87
121 0.633 0.865 0.441- 344 1.09 343 1.09 93 1.55 21 1.88
122 0.570 0.979 0.375- 347 1.09 346 1.09 345 1.09 21 1.88
123 0.480 0.793 0.278- 349 1.09 348 1.09 87 1.55 22 1.90
124 0.506 0.938 0.284- 352 1.08 351 1.09 350 1.09 22 1.88
125 0.289 0.815 0.410- 354 1.09 353 1.09 143 1.52 23 1.84
126 0.408 0.747 0.368- 356 1.09 357 1.09 355 1.09 23 1.88
127 0.170 0.753 0.327- 358 1.09 359 1.09 239 1.56 24 1.89
128 0.282 0.670 0.370- 360 1.09 361 1.09 362 1.09 24 1.88
129 0.093 0.640 0.264- 364 1.09 363 1.09 237 1.55 25 1.89
130 0.197 0.566 0.335- 367 1.09 365 1.09 366 1.09 25 1.88
131 0.303 0.524 0.258- 368 1.09 369 1.09 133 1.60 26 1.94
132 0.287 0.524 0.112- 370 1.09 371 1.09 372 1.09 26 1.88
133 0.349 0.469 0.234- 373 1.09 374 1.09 131 1.60 27 1.86
134 0.350 0.329 0.191- 375 1.09 377 1.09 376 1.09 27 1.88
135 0.335 0.248 0.373- 379 1.09 378 1.09 219 1.56 28 1.90
136 0.278 0.248 0.239- 381 1.09 380 1.09 382 1.09 28 1.88
137 0.253 0.141 0.364- 383 1.08 384 1.09 141 1.56 29 1.91
138 0.123 0.157 0.299- 387 1.09 386 1.09 385 1.09 29 1.88
139 0.009 0.095 0.449- 388 1.09 389 1.09 111 1.54 30 1.89
140 0.128 0.057 0.521- 391 1.09 392 1.09 390 1.09 30 1.87
141 0.259 0.089 0.416- 393 1.09 394 1.09 137 1.56 31 1.89
142 0.231 0.969 0.338- 397 1.08 396 1.09 395 1.09 31 1.88
143 0.260 0.880 0.404- 399 1.09 398 1.09 125 1.52 32 1.84
144 0.124 0.857 0.444- 401 1.09 400 1.09 402 1.09 32 1.88
145 0.217 0.850 0.682- 403 1.09 404 1.09 149 1.56 33 1.89
146 0.137 0.942 0.601- 406 1.09 405 1.09 407 1.09 33 1.88
147 0.405 0.001 0.563- 409 1.09 408 1.09 217 1.53 34 1.86
148 0.317 0.917 0.486- 412 1.08 411 1.09 410 1.09 34 1.87
149 0.277 0.807 0.681- 413 1.08 414 1.09 145 1.56 35 1.90
150 0.333 0.936 0.718- 416 1.09 417 1.09 415 1.09 35 1.88
151 0.391 0.678 0.741- 418 1.09 419 1.09 177 1.54 36 1.87
152 0.292 0.771 0.794- 422 1.09 420 1.09 421 1.09 36 1.88
153 0.305 0.667 0.873- 423 1.09 425 1.09 424 1.09 37 1.88
154 0.309 0.794 0.942- 428 1.09 427 1.09 426 1.09 37 1.88
155 0.526 0.627 0.974- 429 1.09 430 1.09 157 1.54 38 1.87
156 0.409 0.544 0.994- 432 1.09 433 1.09 431 1.09 38 1.88
157 0.560 0.579 0.932- 434 1.09 435 1.09 155 1.54 39 1.88
158 0.563 0.655 0.807- 438 1.09 437 1.09 436 1.09 39 1.88
159 0.617 0.404 0.775- 439 1.08 440 1.09 161 1.54 40 1.87
160 0.607 0.453 0.913- 443 1.09 441 1.09 442 1.09 40 1.88
161 0.635 0.431 0.710- 444 1.09 445 1.09 159 1.54 41 1.88
162 0.777 0.461 0.730- 448 1.09 447 1.09 446 1.09 41 1.88
163 0.834 0.550 0.670- 450 1.09 449 1.09 165 1.61 42 1.88
164 0.759 0.512 0.548- 451 1.09 452 1.09 453 1.09 42 1.88
165 0.894 0.585 0.640- 455 1.09 454 1.09 163 1.61 43 1.92
166 0.822 0.678 0.727- 456 1.09 457 1.09 458 1.09 43 1.87
167 0.876 0.871 0.588- 460 1.09 459 1.09 95 1.51 44 1.89
168 0.890 0.820 0.723- 463 1.09 462 1.09 461 1.09 44 1.88
169 0.665 0.881 0.598- 465 1.09 464 1.09 119 1.53 45 1.88
170 0.776 0.935 0.676- 466 1.09 467 1.09 468 1.09 45 1.88
171 0.550 0.893 0.671- 471 1.08 469 1.09 470 1.09 46 1.88
172 0.545 0.828 0.799- 473 1.09 474 1.09 472 1.09 46 1.89
173 0.540 0.674 0.572- 476 1.09 475 1.09 175 1.55 47 1.87
174 0.509 0.815 0.577- 477 1.09 479 1.09 478 1.09 47 1.88
175 0.475 0.657 0.541- 480 1.09 481 1.09 173 1.55 48 1.87
176 0.336 0.673 0.581- 484 1.09 482 1.09 483 1.09 48 1.88
177 0.457 0.653 0.757- 486 1.09 485 1.09 151 1.54 49 1.87
178 0.555 0.570 0.691- 487 1.09 488 1.09 489 1.09 49 1.88
179 0.465 0.396 0.679- 490 1.09 491 1.09 207 1.53 50 1.89
180 0.352 0.486 0.662- 493 1.09 494 1.09 492 1.09 50 1.88
181 0.385 0.423 0.915- 495 1.09 496 1.09 183 1.54 51 1.87
182 0.495 0.392 0.824- 499 1.08 498 1.09 497 1.09 51 1.88
183 0.329 0.386 0.942- 500 1.09 501 1.09 181 1.54 52 1.87
184 0.411 0.287 0.007- 504 1.09 503 1.09 502 1.09 52 1.87
185 0.398 0.165 0.917- 505 1.09 506 1.09 81 1.54 53 1.90
186 0.269 0.135 0.861- 509 1.09 507 1.09 508 1.09 53 1.88
187 0.175 0.044 0.059- 511 1.09 510 1.09 233 1.56 54 1.90
188 0.168 0.100 0.925- 514 1.09 512 1.09 513 1.09 54 1.87
189 0.152 0.260 0.911- 516 1.09 515 1.09 191 1.60 55 1.93
190 0.044 0.261 0.012- 518 1.09 517 1.09 519 1.09 55 1.89
191 0.088 0.256 0.871- 520 1.09 521 1.09 189 1.60 56 1.87
192 0.977 0.166 0.841- 523 1.09 524 1.09 522 1.09 56 1.88
193 0.110 0.085 0.659- 526 1.09 525 1.09 213 1.60 57 1.92
194 0.050 0.213 0.703- 528 1.09 527 1.09 529 1.09 57 1.88
195 0.865 0.054 0.679- 530 1.09 531 1.09 115 1.57 58 1.90
196 0.950 0.162 0.627- 534 1.09 532 1.09 533 1.09 58 1.88
197 0.775 0.079 0.724- 536 1.08 535 1.09 201 1.57 59 1.87
198 0.742 0.219 0.743- 539 1.09 538 1.09 537 1.09 59 1.88
199 0.755 0.039 0.950- 541 1.09 540 1.09 229 1.54 60 1.86
200 0.792 0.996 0.818- 542 1.09 544 1.09 543 1.09 60 1.89
201 0.712 0.114 0.710- 546 1.07 545 1.09 197 1.57 61 1.90
202 0.703 0.201 0.828- 548 1.08 547 1.09 549 1.09 61 1.87
203 0.457 0.084 0.762- 551 1.09 550 1.09 215 1.57 62 1.91
204 0.580 0.019 0.723- 554 1.09 552 1.09 553 1.09 62 1.88
205 0.593 0.195 0.530- 556 1.09 555 1.09 117 1.61 63 1.92
206 0.653 0.177 0.660- 557 1.07 558 1.09 559 1.09 63 1.84
207 0.429 0.354 0.632- 561 1.09 560 1.09 179 1.53 64 1.88
208 0.532 0.340 0.530- 563 1.09 564 1.09 562 1.09 64 1.88
209 0.296 0.202 0.532- 566 1.08 565 1.09 211 1.55 65 1.87
210 0.352 0.322 0.472- 568 1.09 567 1.09 569 1.09 65 1.88
211 0.231 0.230 0.550- 571 1.09 570 1.09 209 1.55 66 1.88
212 0.183 0.340 0.632- 572 1.09 573 1.09 574 1.09 66 1.88
213 0.162 0.126 0.623- 575 1.08 576 1.09 193 1.60 67 1.91
214 0.239 0.088 0.741- 579 1.09 578 1.09 577 1.09 67 1.88
215 0.401 0.070 0.716- 580 1.09 581 1.09 203 1.57 68 1.89
216 0.371 0.213 0.713- 582 1.09 583 1.09 584 1.09 68 1.88
217 0.377 0.059 0.531- 586 1.09 585 1.09 147 1.53 69 1.86
218 0.514 0.084 0.498- 587 1.09 588 1.09 589 1.09 69 1.89
219 0.377 0.201 0.335- 591 1.09 590 1.09 135 1.56 70 1.90
220 0.430 0.074 0.383- 594 1.09 593 1.09 592 1.09 70 1.88
221 0.559 0.246 0.246- 596 1.09 595 1.09 223 1.54 71 1.88
222 0.469 0.131 0.250- 598 1.09 597 1.09 599 1.09 71 1.88
223 0.597 0.225 0.187- 601 1.09 600 1.09 221 1.54 72 1.87
224 0.677 0.111 0.150- 604 1.09 603 1.09 602 1.09 72 1.88
225 0.864 0.226 0.206- 605 1.09 606 1.09 227 1.55 73 1.87
226 0.759 0.315 0.160- 607 1.09 608 1.09 609 1.09 73 1.88
227 0.901 0.229 0.143- 610 1.09 611 1.09 225 1.55 74 1.89
228 0.865 0.203 0.004- 614 1.09 613 1.09 612 1.09 74 1.88
229 0.823 0.056 0.972- 616 1.09 615 1.09 199 1.54 75 1.86
230 0.754 0.040 0.096- 617 1.08 618 1.09 619 1.09 75 1.87
231 0.918 0.892 0.177- 621 1.09 620 1.09 235 1.54 76 1.88
232 0.946 0.032 0.149- 622 1.09 623 1.09 624 1.09 76 1.88
233 0.102 0.035 0.055- 626 1.09 625 1.09 187 1.56 77 1.90
234 0.140 0.903 0.101- 627 1.09 629 1.09 628 1.09 77 1.88
235 0.947 0.913 0.240- 631 1.09 630 1.09 231 1.54 78 1.88
236 0.069 0.928 0.315- 634 1.09 633 1.09 632 1.09 78 1.88
237 0.100 0.712 0.252- 636 1.09 635 1.09 129 1.55 79 1.89
238 0.960 0.749 0.232- 639 1.09 638 1.09 637 1.09 79 1.88
239 0.131 0.708 0.369- 640 1.08 641 1.09 127 1.56 80 1.90
240 0.986 0.689 0.385- 644 1.09 643 1.09 642 1.09 80 1.89
241 0.423 0.188 0.013- 81 1.09
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252 0.546 0.102 0.171- 85 1.09
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275 0.813 0.817 0.387- 94 1.09
276 0.781 0.873 0.619- 95 1.08 45 1.62
277 0.792 0.903 0.541- 95 1.09
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280 0.889 0.753 0.495- 96 1.09
281 0.675 0.627 0.650- 97 1.09
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284 0.625 0.740 0.619- 98 1.09
285 0.679 0.794 0.584- 98 1.09
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288 0.646 0.776 0.837- 100 1.09
289 0.716 0.783 0.882- 100 1.09
290 0.666 0.717 0.893- 100 1.09
291 0.886 0.674 0.940- 101 1.09
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301 0.078 0.662 0.810- 104 1.09
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305 0.110 0.430 0.734- 106 1.09
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311 0.063 0.554 0.584- 108 1.09
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314 0.035 0.401 0.412- 110 1.09
315 0.015 0.320 0.406- 110 1.09
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319 0.062 0.173 0.388- 112 1.09
320 0.094 0.249 0.407- 112 1.09
321 0.023 0.243 0.362- 112 1.09
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344 0.637 0.847 0.489- 121 1.09
345 0.611 0.007 0.389- 122 1.09
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355 0.454 0.771 0.371- 126 1.09
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365 0.186 0.599 0.373- 130 1.09
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387 0.151 0.130 0.266- 138 1.09
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395 0.240 0.998 0.296- 142 1.09
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399 0.236 0.883 0.358- 143 1.09
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411 0.277 0.948 0.475- 148 1.09
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413 0.276 0.775 0.721- 149 1.08
414 0.277 0.779 0.637- 149 1.09
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417 0.345 0.973 0.684- 150 1.09
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419 0.355 0.645 0.756- 151 1.09
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423 0.291 0.630 0.906- 153 1.09
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438 0.569 0.641 0.758- 158 1.09
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441 0.630 0.407 0.918- 160 1.09
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445 0.656 0.394 0.681- 161 1.09
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457 0.843 0.723 0.742- 166 1.09
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460 0.864 0.921 0.589- 167 1.09
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467 0.795 0.949 0.630- 170 1.09
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488 0.583 0.554 0.731- 178 1.09
489 0.572 0.616 0.675- 178 1.09
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491 0.500 0.425 0.654- 179 1.09
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509 0.299 0.141 0.820- 186 1.09
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523 0.972 0.162 0.790- 192 1.09
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526 0.132 0.044 0.679- 193 1.09
527 0.001 0.224 0.713- 194 1.09
528 0.058 0.219 0.652- 194 1.09
529 0.081 0.245 0.729- 194 1.09
530 0.847 0.034 0.723- 195 1.09
531 0.891 0.017 0.654- 195 1.09
532 0.001 0.159 0.625- 196 1.09
533 0.935 0.211 0.629- 196 1.09
534 0.930 0.140 0.585- 196 1.09
535 0.741 0.041 0.735- 197 1.09
536 0.794 0.059 0.768- 197 1.08
537 0.753 0.232 0.695- 198 1.09
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539 0.693 0.203 0.746- 198 1.09
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541 0.721 0.066 0.976- 199 1.09
542 0.764 0.982 0.777- 200 1.09
543 0.799 0.954 0.848- 200 1.09
544 0.838 0.014 0.802- 200 1.09
545 0.722 0.158 0.686- 201 1.09
546 0.683 0.085 0.681- 201 1.07
547 0.684 0.245 0.810- 202 1.09
548 0.753 0.200 0.821- 202 1.08
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552 0.600 0.008 0.677- 204 1.09
553 0.548 0.981 0.737- 204 1.09
554 0.618 0.022 0.757- 204 1.09
555 0.581 0.243 0.515- 205 1.09
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558 0.644 0.155 0.706- 206 1.09
559 0.675 0.223 0.666- 206 1.09
560 0.407 0.384 0.597- 207 1.09
561 0.393 0.327 0.658- 207 1.09
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563 0.511 0.386 0.520- 208 1.09
564 0.533 0.312 0.486- 208 1.09
565 0.295 0.186 0.484- 209 1.09
566 0.308 0.163 0.563- 209 1.08
567 0.395 0.316 0.445- 210 1.09
568 0.347 0.370 0.488- 210 1.09
569 0.311 0.310 0.442- 210 1.09
570 0.214 0.261 0.513- 211 1.09
571 0.197 0.192 0.558- 211 1.09
572 0.200 0.383 0.610- 212 1.09
573 0.174 0.349 0.682- 212 1.09
574 0.139 0.325 0.609- 212 1.09
575 0.174 0.102 0.580- 213 1.08
576 0.141 0.172 0.611- 213 1.09
577 0.239 0.038 0.726- 214 1.09
578 0.197 0.096 0.771- 214 1.09
579 0.281 0.097 0.769- 214 1.09
580 0.413 0.030 0.687- 215 1.09
581 0.358 0.060 0.743- 215 1.09
582 0.411 0.219 0.744- 216 1.09
583 0.328 0.207 0.741- 216 1.09
584 0.366 0.254 0.682- 216 1.09
585 0.362 0.047 0.483- 217 1.09
586 0.336 0.076 0.558- 217 1.09
587 0.553 0.096 0.529- 218 1.09
588 0.525 0.102 0.451- 218 1.09
589 0.509 0.033 0.496- 218 1.09
590 0.402 0.226 0.298- 219 1.09
591 0.348 0.164 0.314- 219 1.09
592 0.392 0.063 0.350- 220 1.09
593 0.421 0.054 0.429- 220 1.09
594 0.475 0.056 0.364- 220 1.09
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596 0.517 0.272 0.232- 221 1.09
597 0.485 0.092 0.220- 222 1.09
598 0.443 0.165 0.220- 222 1.09
599 0.437 0.113 0.286- 222 1.09
600 0.565 0.203 0.152- 223 1.09
601 0.621 0.265 0.166- 223 1.09
602 0.695 0.139 0.110- 224 1.09
603 0.636 0.084 0.135- 224 1.09
604 0.714 0.079 0.165- 224 1.09
605 0.873 0.182 0.231- 225 1.09
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607 0.748 0.343 0.202- 226 1.09
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610 0.901 0.277 0.124- 227 1.09
611 0.949 0.212 0.150- 227 1.09
612 0.903 0.238 0.002- 228 1.09
613 0.821 0.225 0.990- 228 1.09
614 0.876 0.164 0.973- 228 1.09
615 0.857 0.029 0.944- 229 1.09
616 0.830 0.106 0.965- 229 1.09
617 0.736 0.088 0.094- 230 1.08
618 0.758 0.025 0.145- 230 1.09
619 0.720 0.009 0.072- 230 1.09
620 0.939 0.847 0.163- 231 1.09
621 0.867 0.886 0.182- 231 1.09
622 0.975 0.028 0.191- 232 1.09
623 0.900 0.053 0.162- 232 1.09
624 0.970 0.063 0.115- 232 1.09
625 0.079 0.077 0.074- 233 1.09
626 0.088 0.029 0.005- 233 1.09
627 0.175 0.914 0.137- 234 1.09
628 0.163 0.902 0.055- 234 1.09
629 0.120 0.856 0.110- 234 1.09
630 0.934 0.879 0.276- 235 1.09
631 0.928 0.960 0.252- 235 1.09
632 0.042 0.898 0.347- 236 1.09
633 0.065 0.977 0.329- 236 1.09
634 0.118 0.913 0.315- 236 1.09
635 0.070 0.700 0.211- 237 1.09
636 0.089 0.713 0.302- 237 1.09
637 0.924 0.781 0.251- 238 1.09
638 0.954 0.702 0.252- 238 1.09
639 0.956 0.748 0.181- 238 1.09
640 0.122 0.664 0.344- 239 1.08
641 0.157 0.697 0.412- 239 1.09
642 0.958 0.699 0.343- 240 1.09
643 0.956 0.693 0.426- 240 1.09
644 0.004 0.641 0.382- 240 1.09
645 0.332 0.004 0.967- 647 1.05
646 0.056 0.771 0.453- 80 1.43
647 0.333 0.053 0.977- 645 1.05 1 1.84
648 0.469 0.013 0.984- 1 1.85 2 1.86
649 0.579 0.962 0.060- 2 1.85 3 1.85
650 0.521 0.939 0.189- 4 1.84 3 1.84
651 0.615 0.837 0.227- 4 1.85 5 1.86
652 0.605 0.741 0.334- 5 1.84 6 1.85
653 0.727 0.707 0.401- 7 1.82 6 1.83
654 0.706 0.787 0.513- 7 1.83 8 1.84
655 0.798 0.725 0.604- 9 1.84 8 1.86 43 1.86
656 0.760 0.762 0.736- 10 1.85 9 1.85
657 0.793 0.658 0.831- 11 1.83 10 1.85
658 0.912 0.683 0.757- 12 1.85 11 1.85
659 0.013 0.590 0.708- 12 1.85 13 1.86
660 0.976 0.454 0.676- 14 1.84 13 1.84
661 0.981 0.391 0.547- 14 1.84 15 1.85
662 0.047 0.264 0.537- 16 1.83 15 1.83
663 0.929 0.268 0.462- 17 1.84 16 1.84
664 0.861 0.185 0.555- 18 1.84 17 1.85
665 0.775 0.086 0.495- 19 1.87 18 1.89
666 0.639 0.041 0.485- 20 1.84 19 1.85
667 0.534 0.946 0.510- 21 1.85 20 1.85
668 0.494 0.858 0.407- 22 1.86 21 1.86
669 0.382 0.882 0.326- 22 1.82 23 1.84
670 0.302 0.776 0.276- 23 1.82 24 1.84
671 0.232 0.661 0.234- 25 1.83 24 1.84
672 0.171 0.540 0.196- 25 1.84 26 1.85
673 0.237 0.415 0.192- 27 1.76 26 1.83
674 0.286 0.370 0.315- 28 1.84 27 1.84
675 0.192 0.271 0.354- 29 1.85 28 1.87
676 0.131 0.177 0.442- 30 1.84 29 1.87
677 0.126 0.053 0.381- 30 1.79 31 1.80
678 0.193 0.978 0.480- 32 1.84 31 1.87
679 0.231 0.853 0.540- 33 1.84 32 1.85
680 0.279 0.962 0.616- 34 1.83 33 1.83
681 0.382 0.866 0.603- 34 1.83 35 1.83
682 0.413 0.819 0.732- 36 1.83 35 1.85
683 0.417 0.753 0.858- 36 1.82 37 1.83
684 0.396 0.688 0.982- 37 1.83 38 1.84
685 0.440 0.609 0.869- 38 1.84 39 1.85
686 0.529 0.514 0.807- 39 1.84 40 1.84
687 0.671 0.526 0.805- 40 1.84 41 1.85
688 0.688 0.558 0.666- 41 1.85 42 1.85
689 0.773 0.646 0.598- 42 1.78 43 1.82
690 0.889 0.729 0.611- 43 1.86 44 1.86
691 0.767 0.793 0.648- 9 1.59 45 1.86 44 1.88
692 0.674 0.855 0.740- 45 1.87 46 1.88
693 0.588 0.752 0.684- 46 1.87 47 1.87
694 0.448 0.716 0.664- 47 1.85 48 1.87
695 0.420 0.575 0.645- 49 1.82 48 1.84
696 0.449 0.510 0.767- 49 1.84 50 1.85
697 0.360 0.400 0.775- 51 1.83 50 1.83
698 0.395 0.295 0.865- 52 1.84 51 1.84
699 0.285 0.249 0.945- 53 1.84 52 1.84
700 0.288 0.119 0.003- 53 1.86 54 1.86
701 0.166 0.187 0.036- 54 1.83 55 1.84
702 0.077 0.142 0.938- 56 1.76 55 1.82
703 0.113 0.131 0.801- 57 1.84 56 1.86
704 0.991 0.087 0.744- 58 1.87 57 1.88
705 0.880 0.177 0.752- 58 1.85 59 1.87
706 0.788 0.137 0.853- 59 1.83 60 1.85
707 0.667 0.065 0.838- 61 1.83 60 1.84
708 0.582 0.157 0.764- 62 1.87 61 1.89
709 0.524 0.120 0.637- 120 1.69 63 1.85 62 1.87
710 0.539 0.261 0.650- 64 1.85 63 1.86
711 0.435 0.236 0.554- 64 1.84 65 1.86
712 0.325 0.309 0.614- 65 1.86 66 1.86
713 0.241 0.224 0.696- 67 1.83 66 1.85
714 0.308 0.124 0.619- 68 1.87 67 1.89
715 0.452 0.154 0.608- 69 1.86 68 1.88
716 0.416 0.185 0.473- 69 1.84 70 1.85
717 0.519 0.188 0.372- 71 1.86 70 1.87
718 0.611 0.123 0.279- 71 1.86 72 1.87
719 0.726 0.204 0.248- 72 1.85 73 1.86
720 0.774 0.179 0.114- 73 1.84 74 1.85
721 0.888 0.092 0.095- 75 1.85 74 1.85
722 0.864 0.955 0.061- 76 1.84 75 1.84
723 0.004 0.929 0.066- 76 1.85 77 1.85
724 0.059 0.987 0.184- 77 1.84 78 1.86
725 0.065 0.844 0.199- 78 1.84 79 1.85
726 0.038 0.811 0.335- 80 1.83 79 1.84
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 : 9475.2644
direct lattice vectors reciprocal lattice vectors
21.160720230 0.000000000 0.000000000 0.047257371 0.000000000 0.000000000
0.000000000 21.160720230 0.000000000 0.000000000 0.047257371 0.000000000
0.000000000 0.000000000 21.160720230 0.000000000 0.000000000 0.047257371
length of vectors
21.160720230 21.160720230 21.160720230 0.047257371 0.047257371 0.047257371
position of ions in fractional coordinates (direct lattice)
0.411099050 0.073390050 0.009509480
0.550769560 0.029876680 0.012273310
0.571595030 0.991515000 0.141944340
0.543650890 0.855478750 0.179286320
0.615073640 0.751940020 0.248320780
0.661856230 0.677383780 0.352217490
0.707903260 0.787209830 0.426700540
0.787950110 0.786520330 0.542484840
0.733046720 0.727099370 0.661078800
0.729137000 0.706080450 0.795925810
0.867252910 0.703657290 0.828688940
0.972777850 0.623840220 0.778118850
0.020701370 0.505421080 0.730127600
0.018980610 0.447606000 0.600866440
0.049249490 0.347464810 0.514064870
0.002630080 0.223776090 0.475148690
0.860698280 0.215856040 0.473505810
0.838175190 0.100747540 0.556091770
0.693212190 0.096347530 0.526210000
0.593727090 0.998544030 0.545155330
0.557917070 0.912894780 0.432524650
0.466889260 0.869012930 0.323828390
0.345386110 0.804978260 0.344462860
0.246413000 0.715046790 0.301257030
0.173475780 0.601753450 0.256808610
0.248325600 0.500343200 0.188942700
0.305546940 0.393042130 0.233682530
0.272508290 0.283868390 0.320149080
0.174579710 0.185738790 0.365500980
0.097902320 0.096642930 0.447682160
0.201420110 0.022038400 0.403624190
0.201658460 0.892442200 0.467379600
0.216371010 0.902184310 0.609615930
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0.351371180 0.856581530 0.683374760
0.378833120 0.755816190 0.780980210
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0.418274530 0.653926110 0.609029880
0.469901330 0.576293370 0.715238970
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0.310057720 0.167213670 0.932180060
0.200313120 0.112669110 0.006866280
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0.749726750 0.058840190 0.864371150
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0.535849560 0.095594680 0.720676330
0.576443750 0.187936090 0.618708980
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0.244054390 0.275733500 0.625138230
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0.383219120 0.140087600 0.662772040
0.438946090 0.121287920 0.527711390
0.436313360 0.162592540 0.390935330
0.537747020 0.171339760 0.288192970
0.655055850 0.165413970 0.216009820
0.778624620 0.231881540 0.183242730
0.857324610 0.173585070 0.087889600
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0.035218390 0.918287420 0.232958930
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0.673702370 0.194376250 0.463461250
0.727883720 0.102841580 0.635590130
0.703695920 0.025009790 0.616074760
0.645636960 0.084399540 0.630304390
0.674007770 0.948458500 0.552485530
0.603035070 0.931919240 0.610893510
0.505100320 0.066626560 0.577263500
0.579278690 0.101578890 0.596527730
0.548230640 0.039478190 0.643886860
0.673479860 0.894664430 0.429568050
0.636674490 0.847104460 0.488662850
0.610960550 0.006953550 0.388842680
0.528299490 0.009386070 0.374435040
0.577729220 0.959944040 0.327721410
0.443624490 0.759213780 0.291666330
0.526058740 0.773746860 0.290623580
0.477444340 0.952791390 0.244050320
0.552913850 0.924530350 0.268224400
0.509511620 0.976931650 0.317439300
0.252391670 0.778634840 0.407323650
0.313813170 0.810875020 0.455049390
0.453652920 0.771227100 0.371256090
0.411240670 0.709519620 0.332841540
0.396506600 0.726558160 0.413827870
0.142125660 0.765522210 0.284882780
0.179917930 0.796116940 0.353126630
0.296131950 0.623561200 0.353959700
0.246542780 0.665842190 0.407112860
0.322590380 0.695978160 0.387528120
0.073810570 0.632078560 0.310653610
0.061497410 0.620077610 0.228462380
0.185856010 0.599160560 0.372805000
0.247347400 0.556179490 0.334741160
0.170733650 0.522298710 0.342211910
0.291951180 0.570350010 0.239373050
0.348579010 0.548442370 0.259603490
0.251452620 0.527184190 0.075532030
0.322011330 0.488186400 0.099434510
0.310315440 0.569321810 0.118374850
0.390209490 0.465698860 0.265235160
0.365313290 0.480191180 0.186113500
0.391788020 0.349704480 0.168045030
0.320070980 0.307685220 0.155356870
0.365571180 0.293398000 0.224673680
0.312458300 0.223178270 0.412416770
0.364689880 0.285257770 0.391777950
0.268793870 0.284927970 0.203750990
0.242817590 0.211037640 0.234184020
0.324935340 0.228894330 0.231755130
0.291302670 0.174716120 0.370024600
0.258289310 0.118518320 0.318047740
0.102039770 0.197955560 0.275073820
0.085218990 0.127704310 0.318192730
0.150930170 0.130143430 0.265776130
0.992899480 0.047207410 0.459632780
0.991139920 0.108421180 0.402183720
0.116276600 0.007337260 0.519853370
0.106359460 0.079153390 0.562246080
0.179257070 0.062877900 0.523612410
0.249515970 0.110872630 0.462152360
0.306818010 0.070653920 0.416062570
0.240054960 0.997643250 0.296479570
0.194985160 0.933891800 0.327602570
0.273978450 0.946162980 0.353031890
0.296473440 0.915407840 0.406728710
0.235994160 0.883252410 0.358039070
0.111116440 0.873500780 0.396541070
0.087399390 0.871506890 0.477202880
0.127589360 0.805736800 0.443535900
0.174840180 0.820923430 0.682816790
0.218492220 0.879614420 0.724341170
0.143027710 0.992757900 0.607947150
0.104739520 0.923302340 0.635892080
0.119031030 0.933192750 0.553603540
0.446101140 0.984374510 0.536465860
0.420338610 0.013390990 0.610988430
0.354899800 0.924605480 0.452595220
0.277171720 0.948093970 0.474624740
0.301491710 0.868615890 0.485060120
0.275964460 0.774997150 0.720573130
0.276634320 0.779213670 0.637325490
0.360622140 0.942736600 0.761058690
0.282982790 0.939065890 0.728924100
0.345489990 0.972821010 0.683980780
0.387069170 0.684612960 0.689673430
0.354881180 0.644939430 0.756295390
0.264981580 0.732490830 0.773198900
0.279274720 0.815687550 0.772426460
0.283137540 0.772894610 0.844586630
0.291455600 0.629562540 0.905517720
0.330665290 0.645859350 0.832943610
0.263048100 0.690664920 0.855215610
0.295800560 0.823203710 0.901270630
0.336734090 0.822499550 0.974721370
0.266676870 0.776971770 0.965210790
0.535407650 0.617372370 0.023890980
0.541632400 0.675250270 0.962493500
0.361507890 0.534329460 0.976051860
0.406648040 0.550558070 0.045139540
0.439730030 0.504216690 0.983260380
0.551986400 0.531364780 0.949464300
0.610516370 0.589152030 0.929935630
0.609074260 0.664633960 0.828198670
0.533778920 0.697398150 0.809972550
0.568887900 0.641346640 0.758054430
0.574373770 0.376180880 0.772042840
0.655820890 0.375370560 0.794081270
0.629725570 0.406792560 0.917850170
0.558926290 0.450225470 0.931207040
0.633635340 0.488168840 0.938739370
0.593611590 0.451013520 0.687267530
0.655969640 0.394289800 0.680855170
0.786943040 0.435837030 0.686320980
0.780416170 0.428427600 0.769852170
0.810911180 0.499030350 0.736271290
0.842643020 0.499414490 0.671455180
0.825273130 0.567734340 0.717336910
0.805727290 0.509287680 0.527067630
0.725643930 0.531342210 0.513854330
0.743574160 0.465080170 0.562531880
0.903054670 0.604638880 0.593112710
0.891444720 0.543845450 0.609461000
0.770577730 0.682239730 0.730719710
0.843068890 0.722809790 0.742289810
0.838017330 0.640359380 0.757885360
0.902616930 0.885561830 0.629803100
0.864059060 0.921220360 0.588764800
0.936545460 0.841691270 0.716712350
0.894690260 0.776116200 0.748573730
0.859480670 0.852490380 0.748468330
0.622274120 0.853636310 0.605025060
0.687528900 0.868152070 0.554049940
0.750417670 0.974472760 0.697053850
0.794598360 0.949359460 0.630119350
0.815065190 0.921616220 0.706845000
0.577878690 0.935825370 0.671976390
0.502902750 0.902190450 0.689025530
0.547067860 0.875215720 0.622923350
0.561088150 0.865522900 0.830492880
0.552530580 0.782318050 0.821712340
0.494254250 0.834094050 0.790146130
0.557761600 0.634157940 0.598615520
0.573178520 0.688010030 0.535305760
0.481813440 0.849611190 0.604072570
0.483050890 0.803035180 0.534043150
0.554478740 0.835926330 0.563816970
0.461042100 0.692995410 0.507695310
0.478001630 0.610871300 0.518530780
0.316322070 0.710559190 0.610421020
0.306404800 0.630766140 0.585711370
0.337338120 0.687855070 0.532238070
0.492669350 0.686774750 0.742863660
0.459913050 0.645247410 0.808080820
0.559423970 0.536368710 0.652184720
0.583292480 0.554153810 0.730843460
0.571829740 0.616269220 0.675320700
0.489740580 0.366055160 0.713258610
0.499708480 0.424678260 0.653873400
0.317727890 0.450833630 0.646125130
0.379170500 0.502878700 0.621866330
0.327409090 0.525211250 0.684259470
0.423725820 0.424379700 0.948630360
0.370936870 0.470910760 0.901692820
0.523887030 0.371851560 0.861820560
0.503507710 0.442245400 0.820696470
0.506501180 0.369105830 0.779839570
0.318826640 0.401692930 0.989811590
0.287182470 0.392853090 0.911847560
0.435088890 0.330481740 0.019552810
0.445482710 0.251628990 0.992503020
0.385001530 0.269310840 0.048194260
0.413259140 0.210653220 0.897704680
0.408821950 0.128080120 0.883027800
0.224892760 0.160999030 0.852984850
0.258470910 0.085258540 0.867457870
0.299236170 0.140946980 0.819509630
0.188795040 0.053154460 0.107593700
0.198497000 0.000735470 0.042531970
0.171018420 0.143434800 0.898723600
0.119009350 0.084624150 0.928702110
0.195644040 0.063150770 0.901779780
0.170896980 0.246106060 0.864701320
0.188124240 0.224739830 0.922128910
0.064533550 0.295308540 0.044974290
0.011290510 0.230663160 0.036990790
0.019024800 0.286708280 0.974725240
0.051013250 0.281796570 0.894742390
0.096032930 0.276363810 0.823965640
0.957523990 0.123584390 0.863806470
0.971728610 0.162083130 0.790385100
0.953049710 0.207456440 0.858660540
0.074095250 0.070170140 0.625303000
0.132367400 0.043746580 0.679005820
0.000565390 0.224156430 0.713261450
0.058098690 0.218517730 0.652195300
0.080585870 0.245016120 0.728779550
0.846628300 0.033511510 0.722815550
0.891326010 0.017206940 0.653884880
0.001498780 0.159447030 0.624531890
0.935488050 0.211447510 0.628798020
0.929792980 0.139706570 0.585392550
0.741386570 0.041194040 0.734737160
0.794280280 0.058711410 0.767724570
0.753082450 0.232191370 0.694678060
0.749146150 0.259087920 0.774227660
0.693417250 0.202806740 0.746000420
0.746539450 0.988462790 0.956511720
0.720556800 0.066265300 0.976333080
0.764056210 0.982421160 0.777068550
0.799487340 0.954454090 0.847987380
0.837962080 0.013673790 0.802358000
0.722121050 0.158015700 0.685609250
0.682755990 0.084658950 0.681325150
0.683723450 0.245250360 0.809594700
0.753470010 0.199725080 0.820558080
0.692293640 0.197058510 0.877926320
0.445603130 0.127078180 0.789004840
0.460587650 0.044965720 0.795401620
0.599823120 0.008271860 0.676708950
0.548103980 0.980765160 0.737121450
0.618493710 0.022022690 0.757419170
0.581039270 0.242886920 0.514821030
0.563928400 0.161667530 0.504493760
0.682223320 0.147200930 0.631457930
0.644293360 0.155177460 0.705534330
0.675297130 0.222691530 0.666208420
0.406661670 0.383963390 0.597012600
0.393359620 0.327391620 0.657557500
0.580399030 0.346223280 0.546714370
0.511089680 0.385803490 0.520121090
0.532984930 0.312042700 0.486192860
0.295294260 0.185619920 0.483588520
0.307530670 0.163159770 0.563496970
0.395280660 0.316146130 0.444883310
0.347465680 0.370462830 0.487601750
0.311359010 0.309604060 0.442134820
0.213974850 0.261178630 0.513020160
0.196632950 0.192137670 0.558490770
0.200346570 0.382950690 0.609678790
0.173702950 0.349429810 0.682083410
0.139452990 0.324755710 0.609341460
0.174141300 0.102191780 0.579763160
0.140833620 0.171983760 0.610941900
0.238843760 0.038441830 0.725862590
0.197385070 0.096238380 0.770733360
0.281363770 0.096716800 0.768762150
0.412791940 0.029851570 0.686742930
0.358469300 0.059513120 0.743229230
0.411268810 0.218981560 0.744088710
0.328086600 0.206990360 0.740917010
0.366102730 0.253854230 0.682313780
0.362038540 0.046638470 0.483111170
0.336416550 0.075909750 0.557807370
0.553130000 0.095882680 0.529294980
0.524632890 0.101535240 0.450615420
0.508628940 0.032769900 0.496306650
0.402427420 0.226283500 0.298396550
0.347671810 0.164396630 0.314135020
0.392243960 0.062781220 0.350357140
0.420958190 0.053596770 0.428856990
0.474768890 0.056060620 0.364406480
0.589010350 0.275680780 0.275869950
0.516968780 0.271734220 0.231909570
0.485258120 0.092339680 0.220454380
0.443205730 0.165129550 0.220427930
0.437011530 0.113026880 0.286143570
0.564967470 0.203479570 0.152402830
0.621200930 0.265159430 0.165805310
0.694783730 0.138951190 0.109941520
0.636077480 0.084042610 0.134745610
0.714115540 0.078720330 0.165465950
0.873159690 0.182073790 0.230812830
0.877083750 0.266433820 0.235875630
0.748102780 0.342948330 0.201841420
0.717753390 0.315018660 0.128549340
0.798903630 0.336211130 0.135122540
0.900773950 0.276504500 0.124156760
0.949089070 0.212168880 0.150136700
0.903410320 0.237634080 0.002005410
0.821052320 0.225446610 0.989938110
0.875644450 0.163771120 0.973100850
0.856695830 0.029309250 0.943583740
0.830419220 0.106185000 0.964898360
0.736314750 0.087965730 0.093907810
0.758203640 0.025132570 0.145056490
0.720453060 0.008654380 0.071684610
0.938507220 0.847096180 0.162621980
0.866942720 0.886428090 0.182300420
0.975023960 0.028012070 0.191097090
0.900373630 0.052866010 0.161547140
0.969625950 0.062985790 0.114810050
0.079054090 0.077289880 0.073612510
0.088269190 0.029021680 0.005480440
0.175290700 0.913712680 0.137297220
0.163103260 0.902404570 0.054841210
0.120300260 0.856014010 0.110459310
0.934434830 0.879474290 0.276283960
0.928156040 0.959712820 0.252269390
0.042140220 0.898084290 0.347370570
0.065029090 0.976890760 0.329010740
0.118067420 0.913280950 0.314577660
0.070321840 0.699641790 0.211472640
0.089373350 0.713154580 0.302067480
0.924291220 0.781042200 0.251250430
0.953529980 0.702156220 0.251636320
0.955796010 0.747503310 0.180843110
0.121763930 0.663847460 0.343754140
0.157097650 0.697266580 0.411995870
0.957898180 0.698670860 0.342514870
0.955674770 0.692945630 0.426450810
0.004329360 0.640691860 0.381992120
0.331756730 0.004060620 0.967437920
0.056490610 0.771170340 0.453344410
0.333248260 0.052706220 0.976897940
0.469141600 0.013007270 0.984157500
0.579278750 0.962489230 0.059900560
0.520694260 0.938877020 0.189174250
0.614897080 0.837173930 0.226919390
0.604528320 0.740861490 0.333919350
0.727012800 0.707319340 0.400626650
0.706182950 0.787417040 0.513149580
0.798282380 0.724748790 0.603836000
0.760052310 0.761986590 0.736440190
0.793337420 0.658417070 0.830980870
0.911983330 0.682591160 0.756529050
0.012883540 0.590200880 0.708386650
0.975567910 0.454430740 0.675911080
0.981033040 0.390676730 0.547384900
0.047399890 0.264043220 0.536998030
0.928971830 0.268332930 0.461621190
0.861276720 0.184786880 0.555431960
0.775325710 0.086226590 0.494648920
0.639477840 0.041269650 0.484660350
0.533739960 0.945505450 0.509901510
0.494448840 0.857859710 0.406500290
0.381922850 0.881629400 0.326288900
0.302454010 0.776055490 0.275501440
0.232105220 0.661204040 0.234453560
0.170702350 0.539770480 0.195985910
0.237020780 0.414690060 0.191908840
0.286391090 0.369601010 0.315277370
0.191696390 0.270864880 0.353536020
0.131062950 0.176689230 0.442084960
0.125519020 0.052807660 0.381027950
0.192732900 0.977948540 0.479851750
0.231071850 0.853058000 0.539651610
0.278631260 0.961878840 0.616225430
0.381527030 0.866285840 0.602807000
0.413032750 0.818745080 0.732335060
0.417221870 0.753297280 0.858026340
0.396008270 0.687503090 0.981912210
0.440008800 0.608633980 0.869425820
0.528911520 0.514233240 0.807161920
0.670894130 0.526338150 0.804856840
0.688324520 0.557580290 0.666403440
0.773228560 0.645532160 0.597937590
0.888647910 0.729491670 0.610736290
0.766929230 0.792978540 0.648384730
0.673595720 0.854871940 0.739538570
0.588010810 0.751898340 0.684035010
0.447919450 0.716485910 0.663760480
0.419773170 0.574904980 0.645400720
0.449104110 0.509640260 0.766970230
0.359883390 0.399847780 0.775254240
0.395449730 0.294623630 0.864620120
0.285202410 0.249361780 0.944882880
0.288080570 0.119250030 0.002582400
0.166079320 0.186651180 0.036105450
0.076829110 0.141863690 0.937952090
0.113121480 0.130613520 0.800549730
0.990960330 0.086774100 0.743746630
0.880082100 0.177162400 0.751708350
0.788062510 0.136648830 0.852664910
0.667203110 0.064649370 0.837597620
0.581536780 0.157256900 0.764222490
0.523837450 0.120343220 0.636909670
0.538854870 0.261361430 0.649579080
0.435069910 0.235982840 0.554174310
0.324514130 0.309264100 0.614028070
0.240775940 0.223975140 0.695530670
0.308081770 0.123562060 0.619236060
0.451639930 0.154499850 0.607995110
0.415759950 0.184963600 0.472949440
0.518984200 0.188124450 0.372238170
0.610578300 0.122803280 0.279234020
0.726451590 0.204405370 0.248393890
0.773892290 0.179175680 0.113959220
0.887583070 0.091700850 0.094680050
0.863792290 0.954632510 0.061188960
0.003743750 0.929425730 0.066467000
0.058869910 0.987263510 0.184198350
0.064539000 0.843505170 0.199409210
0.038199860 0.811340970 0.334806350
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
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----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.047257371 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.047257371 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.047257371 0.000000000 0.000000000 1.000000000
Length of vectors
0.047257371 0.047257371 0.047257371
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= 1290
number of dos NEDOS = 301 number of ions NIONS = 726
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4644
dimension x,y,z NGX = 108 NGY = 108 NGZ = 108
dimension x,y,z NGXF= 216 NGYF= 216 NGZF= 216
support grid NGXF= 216 NGYF= 216 NGZF= 216
ions per type = 80 160 406 80
NGX,Y,Z is equivalent to a cutoff of 8.48, 8.48, 8.48 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.97, 16.97, 16.97 a.u.
SYSTEM = unknown system
POSCAR = * (Si40C80O40H203)2 (P1) ~ Thermoset:am
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. 34.51 34.51 34.51*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = 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 = 30 number of steps for IOM
NBLOCK = 1; KBLOCK = 30 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 = 11 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 = 4.0000 time-step for ionic-motion
TEIN = 298.0 initial temperature
TEBEG = 298.0; TEEND = 298.0 temperature during run
SMASS = 1.56 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.39E+14 period in steps = 0.40E+02 mass= 0.532E-26a.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 = 28.09 12.01 1.00 16.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1846.0000 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 = 0; SIGMA = 0.05 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 = 0.19E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.05 88.07
Fermi-wavevector in a.u.,A,eV,Ry = 0.949048 1.793441 12.254666 0.900693
Thomas-Fermi vector in A = 2.077294
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 367
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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9475.26
direct lattice vectors reciprocal lattice vectors
21.160720230 0.000000000 0.000000000 0.047257371 0.000000000 0.000000000
0.000000000 21.160720230 0.000000000 0.000000000 0.047257371 0.000000000
0.000000000 0.000000000 21.160720230 0.000000000 0.000000000 0.047257371
length of vectors
21.160720230 21.160720230 21.160720230 0.047257371 0.047257371 0.047257371
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)
0.41109905 0.07339005 0.00950948
0.55076956 0.02987668 0.01227331
0.57159503 0.99151500 0.14194434
0.54365089 0.85547875 0.17928632
0.61507364 0.75194002 0.24832078
0.66185623 0.67738378 0.35221749
0.70790326 0.78720983 0.42670054
0.78795011 0.78652033 0.54248484
0.73304672 0.72709937 0.66107880
0.72913700 0.70608045 0.79592581
0.86725291 0.70365729 0.82868894
0.97277785 0.62384022 0.77811885
0.02070137 0.50542108 0.73012760
0.01898061 0.44760600 0.60086644
0.04924949 0.34746481 0.51406487
0.00263008 0.22377609 0.47514869
0.86069828 0.21585604 0.47350581
0.83817519 0.10074754 0.55609177
0.69321219 0.09634753 0.52621000
0.59372709 0.99854403 0.54515533
0.55791707 0.91289478 0.43252465
0.46688926 0.86901293 0.32382839
0.34538611 0.80497826 0.34446286
0.24641300 0.71504679 0.30125703
0.17347578 0.60175345 0.25680861
0.24832560 0.50034320 0.18894270
0.30554694 0.39304213 0.23368253
0.27250829 0.28386839 0.32014908
0.17457971 0.18573879 0.36550098
0.09790232 0.09664293 0.44768216
0.20142011 0.02203840 0.40362419
0.20165846 0.89244220 0.46737960
0.21637101 0.90218431 0.60961593
0.34548249 0.93657318 0.56766366
0.35137118 0.85658153 0.68337476
0.37883312 0.75581619 0.78098021
0.35773123 0.72526266 0.91401739
0.44064664 0.61747045 0.95601357
0.52348185 0.58893876 0.85175424
0.60426225 0.47490212 0.82652890
0.69491523 0.49485930 0.72677803
0.76162984 0.56531998 0.61958681
0.84433963 0.66132029 0.64365132
0.85487550 0.80399339 0.64242551
0.72098245 0.86599183 0.66576878
0.58940303 0.83153602 0.72233286
0.52230517 0.74205456 0.62547841
0.41827453 0.65392611 0.60902988
0.46990133 0.57629337 0.71523897
0.40689849 0.44827191 0.72114162
0.40916311 0.37774557 0.84255066
0.35433603 0.30212665 0.94080671
0.31005772 0.16721367 0.93218006
0.20031312 0.11266911 0.00686628
0.10928408 0.21226193 0.97570042
0.06396499 0.17133370 0.86127063
0.06698599 0.12930891 0.72670781
0.92185363 0.12024011 0.69997495
0.79654452 0.15253839 0.76800615
0.74972675 0.05884019 0.86437115
0.66497367 0.13316599 0.78481184
0.53584956 0.09559468 0.72067633
0.57644375 0.18793609 0.61870898
0.48437336 0.29719642 0.59123331
0.35378291 0.26770619 0.54235054
0.24405439 0.27573350 0.62513823
0.23708345 0.14100222 0.67064414
0.38321912 0.14008760 0.66277204
0.43894609 0.12128792 0.52771139
0.43631336 0.16259254 0.39093533
0.53774702 0.17133976 0.28819297
0.65505585 0.16541397 0.21600982
0.77862462 0.23188154 0.18324273
0.85732461 0.17358507 0.08788960
0.83239643 0.03559138 0.05639506
0.93340330 0.95227703 0.11296381
0.07583269 0.96349907 0.10221931
0.03521839 0.91828742 0.23295893
0.04086203 0.77944210 0.25399730
0.05304698 0.74671212 0.39045295
0.43468102 0.15230357 0.97851124
0.40540757 0.07642802 0.09792273
0.55457674 0.09761241 0.06925259
0.60535076 0.04504216 0.94325307
0.53175929 0.07067137 0.13296040
0.65093731 0.99956901 0.18044094
0.47682312 0.80374625 0.20604267
0.56030849 0.83893152 0.09346886
0.69388336 0.71448795 0.23362465
0.55215911 0.70774754 0.20418527
0.69248656 0.65293155 0.27294733
0.62063374 0.60974923 0.39261410
0.62846992 0.80969132 0.39340830
0.76997360 0.84346226 0.39704418
0.80627470 0.86653526 0.57537109
0.84392159 0.76910268 0.47551374
0.70786515 0.64593548 0.68427486
0.66468490 0.77235545 0.62781856
0.67476786 0.65444652 0.74874783
0.68453697 0.75010841 0.85884432
0.91668250 0.68425428 0.89994119
0.84757894 0.79027499 0.82949234
0.93585103 0.55265620 0.81500525
0.03230579 0.66006548 0.83302799
0.98756089 0.50141913 0.81244882
0.10624748 0.48135170 0.73099374
0.09919693 0.41233640 0.61331297
0.02539834 0.52676528 0.56156356
0.11984571 0.38951182 0.54716661
0.04876372 0.35354660 0.42560724
0.98248422 0.14106958 0.49842894
0.05059665 0.22223615 0.40040978
0.86582579 0.14934962 0.41492511
0.78556209 0.26145513 0.46011771
0.80935032 0.07727777 0.63715397
0.90914861 0.05077661 0.53708600
0.66607841 0.18235632 0.51296610
0.69260932 0.07510053 0.61092863
0.64809446 0.95165546 0.59690745
0.55220045 0.05772915 0.59605049
0.63268140 0.86524829 0.44064598
0.56991496 0.97919246 0.37470209
0.48001887 0.79297160 0.27838496
0.50594844 0.93803672 0.28430606
0.28896652 0.81474383 0.41014990
0.40828946 0.74694749 0.36803386
0.16955278 0.75326105 0.32653000
0.28157510 0.67035668 0.36963580
0.09317314 0.64035606 0.26363166
0.19674179 0.56607834 0.33484894
0.30329890 0.52384542 0.25832712
0.28703904 0.52364549 0.11249680
0.34946840 0.46929521 0.23394589
0.35049812 0.32927496 0.19095091
0.33502293 0.24770233 0.37327325
0.27780668 0.24843203 0.23893751
0.25318228 0.14109241 0.36406795
0.12278492 0.15735437 0.29916220
0.00877041 0.09496988 0.44870484
0.12810996 0.05744076 0.52110230
0.25884296 0.08937119 0.41629837
0.23082228 0.96925626 0.33848947
0.25955145 0.87977496 0.40354421
0.12373646 0.85710663 0.44370334
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position of ions in cartesian coordinates (Angst):
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11.65468057 0.63221207 0.25971208
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2.74065311 10.62754238 16.33468830
2.79104885 9.47796002 13.35113043
2.04016513 7.88532952 13.67039407
20.75057511 11.67668581 11.97995449
0.77075765 11.00968679 10.82747035
1.32795242 11.72522047 12.35860018
2.79423036 9.09372768 10.95003409
3.38128757 7.55989817 11.65445034
0.74587434 8.48929181 8.71267622
0.31610815 6.76635571 8.59820011
2.02692551 7.25784454 8.62166164
19.70766838 2.87659847 10.60578324
0.07112457 2.76103173 11.51772162
1.31443792 3.67075204 8.21914453
1.99115818 5.26755480 8.62054478
0.49591227 5.14955649 7.66291765
17.48109825 3.22040325 8.08855030
18.29532615 2.20798954 9.30398652
19.25631064 3.24353213 8.22166795
16.04301210 5.55539583 10.65960172
16.03929438 5.04979808 8.95288828
16.86456247 6.55149378 9.43441295
16.38759370 0.84249440 13.39034548
16.67177963 2.50261490 13.95870444
20.07998892 1.38847399 11.98296756
19.49436811 1.18980276 10.31490798
19.00936461 0.02751719 11.57090634
14.71475941 4.51278662 11.46910592
14.25602737 4.11314145 9.80717385
15.40254376 2.17620190 13.44954492
14.89071249 0.52922517 13.03658564
13.66214308 1.78595505 13.33769486
14.26248985 20.07006497 11.69099173
12.76065641 19.72008231 12.92694666
10.68828656 1.40986600 12.21531142
12.25795429 2.14948247 12.62295640
11.60095519 0.83538693 13.62510970
14.25131890 18.93174370 9.08996933
13.47249076 17.92534048 10.34045786
12.92836527 0.14714213 8.22819116
11.17919771 0.19861600 7.92331513
12.22516639 20.31310727 6.93482107
9.38741372 16.06551039 6.17186961
11.13178182 16.37304083 6.14980427
10.10306610 20.16175204 5.16428054
11.70005529 19.56372808 5.67582149
10.78163284 20.67257733 6.71724422
5.34078952 16.47647401 8.61926180
6.64051269 17.15869944 9.62917283
9.59962252 16.31972090 7.85604625
8.70214877 15.01394618 7.04316671
8.39036523 15.37449395 8.75689578
3.00748133 16.19900132 6.02832481
3.80719298 16.84640784 7.47241382
6.26636535 13.19500410 7.49004218
5.21702279 14.08970030 8.61480133
6.82624478 14.72739913 8.20037413
1.56188482 13.37523757 6.57365413
1.30132949 13.12128883 4.83442851
3.93284703 12.67866898 7.88882231
5.23404913 11.76915859 7.08336404
3.61284700 11.05221688 7.24145049
6.17789724 12.06901699 5.06530614
7.37618291 11.60543555 5.49339682
5.32091854 11.15559715 1.59831216
6.81399167 10.33037583 2.10410585
6.56649821 12.04725954 2.50489708
8.25711385 9.85452329 5.61256702
7.73029233 10.16119122 3.93829570
8.29051668 7.39999866 3.55595387
6.77293246 6.51084086 3.28746326
7.73574946 6.20851299 4.75425689
6.61184267 4.72261293 8.72703589
7.71710052 6.03625986 8.29030359
5.68787188 6.02928106 4.31151770
5.13819509 4.46570846 4.95550253
6.87586582 4.84356888 4.90410547
6.16417430 3.69711893 7.82998704
5.46558783 2.50793301 6.73011925
2.15923503 4.18888222 5.82076015
1.80329521 2.70231518 6.73318734
3.19379110 2.75392871 5.62401433
21.01046811 0.99894280 9.72616067
20.97323456 2.29427026 8.51049718
2.46049660 0.15526171 11.00047172
2.25064278 1.67494274 11.89753200
3.79320871 1.33054165 11.08001572
5.27993763 2.34614470 9.77947679
6.49249007 1.49508783 8.80418364
5.07973585 21.11084970 6.27372123
4.12602642 19.76182310 6.93230633
5.79758133 20.02149011 7.47040906
6.27359152 19.37068920 8.60667244
4.99380640 18.69025714 7.57636459
2.35130390 18.48390563 8.39109464
1.84943404 18.44171348 10.09795664
2.69988275 17.04997100 9.38553909
3.69974413 17.37133103 14.44889506
4.62345274 18.61327465 15.32758085
3.02656936 21.00747218 12.86459956
2.21636368 19.53774250 13.45593440
2.51878232 19.74703070 11.71464963
9.43982142 20.83007361 11.35200398
8.89466773 0.28336299 12.92895523
7.50993538 19.56531789 9.57724083
5.86515322 20.06235125 10.04340134
6.37978173 18.38053784 10.26422149
5.83960673 16.39949787 15.24784641
5.85378145 16.48872247 13.48626639
7.63102421 19.94898544 16.10455002
5.98811965 19.87131058 15.42455895
7.31081702 20.58559323 14.47352593
8.19066242 14.48690331 14.59398650
7.50954136 13.64738284 16.00375516
5.60720108 15.50003352 16.36144561
5.90965422 17.26053604 16.34510022
5.99139427 16.35500661 17.87206139
6.16741041 13.32199678 19.16140714
6.99711569 13.66684901 17.62568670
5.56628725 14.61496714 18.09697826
6.25935289 17.41958340 19.07153565
7.12553587 17.40468287 20.62580621
5.64307464 16.44128225 20.42455549
11.32961149 13.06404400 0.50555034
11.46133168 14.28878205 20.36705568
7.64976732 11.30679621 20.65396034
8.60496541 11.65020529 0.95518518
9.30500414 10.66958831 20.80649781
11.68042978 11.24406145 20.09134842
12.91896610 12.46688128 19.67810770
12.88845002 14.06413328 17.52528035
11.29514639 14.75744714 17.13960252
12.03807769 13.57135682 16.04097771
12.15416265 7.96025836 16.33698254
13.87764237 7.94311140 16.80333159
13.32544661 8.60802355 19.42237066
11.82728285 9.52709521 19.70501165
13.40818016 10.33000425 19.86440118
12.56124878 9.54377092 14.54307593
13.88079003 8.34345615 14.40738577
16.65228151 9.22262546 14.52304625
16.51416824 9.06583658 16.29062639
17.15946461 10.55984162 15.58003078
17.83093320 10.56797030 14.20847521
17.46337382 12.01366753 15.17936566
17.04976977 10.77689411 11.15313066
15.35514819 11.24358385 10.87352772
15.73456477 9.84143136 11.90357973
19.10928722 12.79459418 12.55069212
18.86361232 11.50816142 12.89663371
16.30597976 14.43668406 15.46255535
17.83994492 15.29517575 15.70738700
17.73305027 13.55046569 16.03740007
19.10002433 18.73912613 13.32708720
18.28411203 19.49368631 12.45868721
19.81797646 17.81079348 15.16614952
18.93229028 16.42317777 15.84035927
18.18723000 18.03931043 15.83812893
13.16776856 18.06355913 12.80276603
14.54860670 18.37072307 11.72409577
15.87937837 20.62054545 14.75016151
16.81427359 20.08912993 13.33377928
17.24736645 19.50206299 14.95734929
12.22832929 19.80273884 14.21950439
10.64178440 19.09099971 14.58027647
11.57634993 18.52019499 13.18150673
11.87302937 18.31508794 17.57382749
11.69194502 16.55441339 17.38802494
10.45877591 17.65003084 16.72006120
11.80263717 13.41923875 12.66713554
12.12887030 14.55878776 11.32745542
10.19551941 17.97838470 12.78261065
10.22170474 16.99280278 11.30073769
11.73316949 17.68880320 11.93077316
9.75598289 14.66428199 10.74319842
10.11485876 12.92647668 10.97248477
6.69360283 15.03594423 12.91694843
6.48374625 13.34746582 12.39407444
7.13831758 14.55550870 11.26254090
10.42523828 14.53264835 15.71953008
9.73209138 13.65389992 17.09957216
11.83781412 11.34994821 13.80069840
12.34288898 11.72629374 15.46517399
12.10032915 13.04070055 14.29027240
10.36326340 7.74599083 15.09306590
10.57419134 8.98649785 13.83643208
6.72335099 9.53996431 13.67247311
8.02352087 10.64127548 13.15913943
6.92821215 11.11384832 14.47942321
8.96634353 8.98018010 20.07370165
7.84929133 9.96481085 19.08046950
11.08582687 7.86864683 18.23674376
10.65458578 9.35823118 17.36652840
10.71792977 7.81054520 16.50196697
6.74660133 8.50011171 20.94512614
6.07698790 8.31305433 19.29535111
9.20679428 6.99323164 0.41375154
9.42673499 5.32465066 21.00207873
8.14690966 5.69881134 1.01982525
8.74486104 4.45757385 18.99607758
8.65096691 2.71026759 18.68550423
4.75889278 3.40685543 18.04977377
5.46943061 1.80413211 18.35603330
6.33205288 2.98253961 17.34141401
3.99503902 1.12478666 2.27676018
4.20033948 0.01556307 0.90000712
3.61887294 3.03518367 19.01763866
2.51832356 1.79070796 19.65200553
4.13996880 1.33631578 19.08230963
3.61630318 5.20778148 18.29770272
3.98084441 4.75565667 19.51291188
1.36557640 6.24894140 0.95168837
0.23891532 4.88099860 0.78275176
0.40257847 6.06695370 20.62588810
1.07947711 5.96301838 18.93339339
2.03212596 5.84805727 17.43570639
20.26189727 2.61513470 18.27876704
20.56247726 3.42979577 16.72511798
20.16721828 4.38992769 18.16987546
1.56790886 1.48485070 13.23186184
2.80098952 0.92570914 14.36825219
0.01196406 4.74331150 15.09312599
1.22941012 4.62399255 13.80092228
1.70525505 5.18471757 15.42150017
17.91526460 0.70912769 15.29529763
18.86110033 0.36411124 13.83667501
0.03171526 3.37401399 13.21554460
19.79560090 4.47438160 13.30581898
19.67508912 2.95629164 12.38732798
15.68827379 0.87169556 15.54756749
16.80754279 1.24237572 16.24560484
15.93576703 4.91333662 14.69988808
15.85247209 5.48248699 16.38321491
14.67320843 4.29153669 15.78590618
15.79731244 20.91658456 20.24047690
15.24750085 1.40222147 20.65991116
16.16797970 20.78873931 16.44333019
16.91772793 20.19693597 17.94402371
17.73188114 0.28934724 16.97847316
15.28060151 3.34372602 14.50798553
14.44760849 1.79144436 14.41733088
14.46808064 5.18967425 17.13160695
15.94396808 4.22632654 17.36359996
14.64943203 4.16990000 18.57755324
9.42928317 2.68906581 16.69591068
9.74636640 0.95150702 16.83127115
12.69268923 0.17503852 14.31964877
11.59827498 20.75369716 15.59802078
13.08777236 0.46601598 16.02753515
12.29520944 5.13966216 10.89398378
11.93313110 3.42100137 10.67545131
14.43633681 3.11487770 13.36210459
13.63371154 3.28366682 14.92961457
14.28977364 4.71231316 14.09744999
8.60525383 8.12494187 12.63321660
8.32377287 6.92784248 13.91439029
12.28166150 7.32633397 11.56886983
10.81502573 8.16387972 11.00613687
11.27834499 6.60304827 10.28819109
6.24863922 3.92785120 10.23308138
6.50757047 3.45257825 11.92400173
8.36442346 6.68987981 9.41405126
7.35262404 7.83926030 10.31800422
6.58858090 6.55144490 9.35589123
4.52786194 5.52672792 10.85587608
4.16089484 4.06577148 11.81806694
4.23947772 8.10351241 12.90124231
3.67567953 7.39418645 14.43337621
2.95092571 6.87206472 12.89410416
3.68495533 2.16245167 12.26820603
2.98014083 3.63930023 12.92797062
5.05410598 0.81345681 15.35977519
4.17681024 2.03647343 16.30927300
5.95386002 2.04659715 16.26756078
8.73497476 0.63168072 14.53197501
7.58546857 1.25934048 15.72726580
8.70274423 4.63380753 15.74545302
6.94254875 4.38006510 15.67833756
7.74699744 5.37173834 14.43825101
7.66099626 0.98690362 10.22298031
7.11881650 1.60630498 11.80360570
11.70462918 2.02894657 11.20026299
11.10160981 2.14855881 9.53534683
10.76295470 0.69343469 10.50220617
8.51565405 4.78832184 6.31428591
7.35698590 3.47875109 6.64732327
8.30016470 1.32849583 7.41380942
8.90777849 1.13414626 9.07492278
10.04645166 1.18628310 7.71110357
12.46388323 5.83360386 5.83760683
10.93943172 5.75009181 4.90737353
10.26841132 1.95397413 4.66497346
9.37855246 3.49426021 4.66441376
9.24747872 2.39173019 6.05500403
11.95511857 4.30577425 3.22495365
13.14505909 5.61096451 3.50855978
14.70212413 2.94030726 2.32644175
13.45985760 1.77840216 2.85131416
15.11119915 1.66577888 3.50137868
18.47668792 3.85281253 4.88416572
18.55972385 5.63793152 4.99129822
15.83039363 7.25703366 4.27110982
15.18817868 6.66602173 2.72019662
16.90537621 7.11446966 2.85929027
19.06102555 5.85103437 2.62724646
20.08340828 4.48964631 3.17700070
19.11681303 5.02850828 0.04243592
17.37405844 4.77061264 20.94780339
18.52926723 3.46551485 20.59151484
18.12830078 0.62020484 19.96691154
17.57226879 2.24695108 20.41794425
15.58095043 1.86141820 1.98715689
16.04413510 0.53182328 3.06949980
15.24530564 0.18313291 1.51689798
19.85948872 17.92516527 3.44119822
18.34513235 18.75745682 3.85760819
20.63220924 0.59275558 4.04375206
19.05255449 1.11868285 3.41845383
20.51798346 1.33282468 2.42946335
1.67284148 1.63550953 1.55769373
1.86783963 0.61411965 0.11597006
3.70927746 19.33481839 2.90530806
3.45138245 19.09553064 1.16047950
2.54564015 18.11387298 2.33739856
19.77331401 18.61030940 5.84636758
19.64045029 20.30821449 5.33820198
0.89171741 19.00411040 7.35061145
1.37606238 20.67171207 6.96210422
2.49839164 19.32568267 6.65668985
1.48806078 14.80492418 4.47491337
1.89120446 15.09086455 6.39196543
19.55866792 16.52741548 5.31664006
20.17738114 14.85813133 5.32480577
20.22533196 15.81770841 3.82677046
2.57661246 14.04749038 7.27408518
3.32429942 14.75466303 8.71812934
20.26981540 14.78437860 7.24786134
20.22276644 14.66322861 9.02400628
0.09161238 13.55750120 8.08322838
7.02021135 0.08592564 20.47168317
1.19538199 16.31851981 9.59309423
7.05177320 1.11530158 20.67186400
9.92737415 0.27524320 20.82548152
12.25795556 20.36696532 1.26753899
11.01826556 19.86731395 4.00306338
13.01166508 17.71520332 4.80177773
12.79225465 15.67716272 7.06597394
15.38411446 14.96738667 8.47754846
14.94333984 16.66231169 10.85861470
16.89223011 15.33620638 12.77760466
16.08325429 16.12418505 15.58360483
16.78759119 13.93257941 17.58415371
19.29822410 14.44412057 16.00869957
0.27262499 12.48907570 14.98997172
20.64371961 9.61608175 14.30276526
20.75936570 8.26700098 11.58305873
1.00301581 5.58734471 11.36326508
19.65771300 5.67811806 9.76823685
18.22523571 3.91022347 11.75334031
16.40645044 1.82461675 10.46712741
13.53181167 0.87329552 10.25576207
11.29432197 20.00757630 10.78988320
10.46289357 18.15292932 8.60183891
8.08176258 18.65591308 6.90450813
6.40014469 16.42189311 5.82980889
4.91151362 13.99155371 4.96120619
3.61218467 11.42193212 4.14720301
5.01553041 8.77514034 4.06092927
6.06024173 7.82102357 6.67149622
4.05643368 5.73169595 7.48107681
2.77338642 3.73887136 9.35483616
2.65607287 1.11744812 8.06282585
4.07836698 20.69409545 10.15400863
4.88964677 18.05132168 11.41941674
5.89603814 20.35404903 13.03977392
8.07338674 18.33123230 12.75583028
8.74007047 17.32523558 15.49673732
8.82871526 15.94031299 18.15645533
8.37982021 14.54806054 20.77796957
9.31090312 12.87913337 18.39767654
11.19214870 10.88154572 17.08012757
14.19660299 11.13769434 17.03135042
14.56544260 11.79880052 14.10157675
16.36207323 13.65992544 12.65279006
18.80442981 15.43656914 12.92361977
16.22877487 16.77999703 13.72028787
14.25377058 18.08970595 15.64916878
12.44273224 15.91071041 14.47467347
9.47829817 15.16135789 14.04564982
8.88270261 12.16540344 13.65714407
9.50336643 10.78435496 16.22964246
7.61539173 8.46106701 16.40493808
8.36800110 6.23444821 18.29598446
6.03508841 5.27667486 19.99440227
6.09599235 2.52341652 0.05464544
3.51435803 3.94967340 0.76401733
1.62575930 3.00193785 19.84774177
2.39373199 2.76387615 16.94020887
20.96943430 1.83620245 15.73821436
18.62317110 3.74888398 15.90669009
16.67597030 2.89158766 18.04300361
14.11849835 1.36802723 17.72416890
12.30573711 3.32766927 16.17149830
11.08477773 2.54654921 13.47746734
11.40255715 5.53059610 13.74556118
9.20639265 4.99356686 11.72672753
6.86695272 6.54425110 12.99327620
5.09499230 4.73947528 14.71792992
6.51923214 2.61466218 13.10348102
9.55702620 3.26932810 12.86561442
8.79777998 3.91396299 10.00795078
10.98207946 3.98084885 7.87682777
12.92027658 2.59860585 5.90879298
15.37223886 4.32536485 5.25619361
16.37611824 3.79148644 2.41145917
18.78189703 1.94045603 2.00349805
18.27846699 20.20071147 1.29480246
0.07922045 19.66731785 1.40648959
1.24572970 20.89120693 3.89776975
1.36569172 17.84917691 4.21964250
0.80833655 17.16855928 7.08474350
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 86159
maximum and minimum number of plane-waves per node : 86159 86159
maximum number of plane-waves: 86159
maximum index in each direction:
IXMAX= 34 IYMAX= 34 IZMAX= 34
IXMIN= 0 IYMIN= -34 IZMIN= -34
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 140 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 1305656. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1022891. kBytes
fftplans : 28610. kBytes
grid : 101326. kBytes
one-center: 1115. kBytes
wavefun : 121714. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 69 NGY = 69 NGZ = 69
(NGX =216 NGY =216 NGZ =216)
gives a total of 328509 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1846.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 529 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.084
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
in kB 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
external pressure = 0.00 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 3.15 kB
total pressure = 3.15 kB
Total+kin. 3.254 3.141 3.049 -0.059 0.075 0.148
volume of cell : 9475.26
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
8.69915 1.55299 0.20123 0.000000 0.000000 0.000000
11.65468 0.63221 0.25971 0.000000 0.000000 0.000000
12.09536 20.98117 3.00364 0.000000 0.000000 0.000000
11.50404 18.10255 3.79383 0.000000 0.000000 0.000000
13.01540 15.91159 5.25465 0.000000 0.000000 0.000000
14.00535 14.33393 7.45318 0.000000 0.000000 0.000000
14.97974 16.65793 9.02929 0.000000 0.000000 0.000000
16.67359 16.64334 11.47937 0.000000 0.000000 0.000000
15.51180 15.38595 13.98890 0.000000 0.000000 0.000000
15.42906 14.94117 16.84236 0.000000 0.000000 0.000000
18.35170 14.88990 17.53565 0.000000 0.000000 0.000000
20.58468 13.20091 16.46556 0.000000 0.000000 0.000000
0.43806 10.69507 15.45003 0.000000 0.000000 0.000000
0.40164 9.47167 12.71477 0.000000 0.000000 0.000000
1.04215 7.35261 10.87798 0.000000 0.000000 0.000000
0.05565 4.73526 10.05449 0.000000 0.000000 0.000000
18.21300 4.56767 10.01972 0.000000 0.000000 0.000000
17.73639 2.13189 11.76730 0.000000 0.000000 0.000000
14.66887 2.03878 11.13498 0.000000 0.000000 0.000000
12.56369 21.12991 11.53588 0.000000 0.000000 0.000000
11.80593 19.31751 9.15253 0.000000 0.000000 0.000000
9.87971 18.38894 6.85244 0.000000 0.000000 0.000000
7.30862 17.03392 7.28908 0.000000 0.000000 0.000000
5.21428 15.13091 6.37482 0.000000 0.000000 0.000000
3.67087 12.73354 5.43426 0.000000 0.000000 0.000000
5.25475 10.58762 3.99816 0.000000 0.000000 0.000000
6.46559 8.31705 4.94489 0.000000 0.000000 0.000000
5.76647 6.00686 6.77459 0.000000 0.000000 0.000000
3.69423 3.93037 7.73426 0.000000 0.000000 0.000000
2.07168 2.04503 9.47328 0.000000 0.000000 0.000000
4.26219 0.46635 8.54098 0.000000 0.000000 0.000000
4.26724 18.88472 9.89009 0.000000 0.000000 0.000000
4.57857 19.09087 12.89991 0.000000 0.000000 0.000000
7.31066 19.81856 12.01217 0.000000 0.000000 0.000000
7.43527 18.12588 14.46070 0.000000 0.000000 0.000000
8.01638 15.99361 16.52610 0.000000 0.000000 0.000000
7.56985 15.34708 19.34127 0.000000 0.000000 0.000000
9.32440 13.06612 20.22994 0.000000 0.000000 0.000000
11.07725 12.46237 18.02373 0.000000 0.000000 0.000000
12.78662 10.04927 17.48995 0.000000 0.000000 0.000000
14.70491 10.47158 15.37915 0.000000 0.000000 0.000000
16.11664 11.96258 13.11090 0.000000 0.000000 0.000000
17.86683 13.99401 13.62013 0.000000 0.000000 0.000000
18.08978 17.01308 13.59419 0.000000 0.000000 0.000000
15.25651 18.32501 14.08815 0.000000 0.000000 0.000000
12.47219 17.59590 15.28508 0.000000 0.000000 0.000000
11.05235 15.70241 13.23557 0.000000 0.000000 0.000000
8.85099 13.83755 12.88751 0.000000 0.000000 0.000000
9.94345 12.19478 15.13497 0.000000 0.000000 0.000000
8.61027 9.48576 15.25988 0.000000 0.000000 0.000000
8.65819 7.99337 17.82898 0.000000 0.000000 0.000000
7.49801 6.39322 19.90815 0.000000 0.000000 0.000000
6.56104 3.53836 19.72560 0.000000 0.000000 0.000000
4.23877 2.38416 0.14530 0.000000 0.000000 0.000000
2.31253 4.49162 20.64652 0.000000 0.000000 0.000000
1.35355 3.62554 18.22511 0.000000 0.000000 0.000000
1.41747 2.73627 15.37766 0.000000 0.000000 0.000000
19.50709 2.54437 14.81197 0.000000 0.000000 0.000000
16.85546 3.22782 16.25156 0.000000 0.000000 0.000000
15.86476 1.24510 18.29072 0.000000 0.000000 0.000000
14.07132 2.81789 16.60718 0.000000 0.000000 0.000000
11.33896 2.02285 15.25003 0.000000 0.000000 0.000000
12.19796 3.97686 13.09233 0.000000 0.000000 0.000000
10.24969 6.28889 12.51092 0.000000 0.000000 0.000000
7.48630 5.66486 11.47653 0.000000 0.000000 0.000000
5.16437 5.83472 13.22838 0.000000 0.000000 0.000000
5.01686 2.98371 14.19131 0.000000 0.000000 0.000000
8.10919 2.96435 14.02473 0.000000 0.000000 0.000000
9.28842 2.56654 11.16675 0.000000 0.000000 0.000000
9.23270 3.44058 8.27247 0.000000 0.000000 0.000000
11.37911 3.62567 6.09837 0.000000 0.000000 0.000000
13.86145 3.50028 4.57092 0.000000 0.000000 0.000000
16.47626 4.90678 3.87755 0.000000 0.000000 0.000000
18.14161 3.67319 1.85981 0.000000 0.000000 0.000000
17.61411 0.75314 1.19336 0.000000 0.000000 0.000000
19.75149 20.15087 2.39040 0.000000 0.000000 0.000000
1.60467 20.38833 2.16303 0.000000 0.000000 0.000000
0.74525 19.43162 4.92958 0.000000 0.000000 0.000000
0.86467 16.49356 5.37477 0.000000 0.000000 0.000000
1.12251 15.80097 8.26227 0.000000 0.000000 0.000000
9.19816 3.22285 20.70600 0.000000 0.000000 0.000000
8.57872 1.61727 2.07212 0.000000 0.000000 0.000000
11.73524 2.06555 1.46543 0.000000 0.000000 0.000000
12.80966 0.95312 19.95991 0.000000 0.000000 0.000000
11.25241 1.49546 2.81354 0.000000 0.000000 0.000000
13.77430 21.15160 3.81826 0.000000 0.000000 0.000000
10.08992 17.00785 4.36001 0.000000 0.000000 0.000000
11.85653 17.75240 1.97787 0.000000 0.000000 0.000000
14.68307 15.11908 4.94367 0.000000 0.000000 0.000000
11.68408 14.97645 4.32071 0.000000 0.000000 0.000000
14.65351 13.81650 5.77576 0.000000 0.000000 0.000000
13.13306 12.90273 8.30800 0.000000 0.000000 0.000000
13.29888 17.13365 8.32480 0.000000 0.000000 0.000000
16.29320 17.84827 8.40174 0.000000 0.000000 0.000000
17.06135 18.33651 12.17527 0.000000 0.000000 0.000000
17.85799 16.27477 10.06221 0.000000 0.000000 0.000000
14.97894 13.66846 14.47975 0.000000 0.000000 0.000000
14.06521 16.34360 13.28509 0.000000 0.000000 0.000000
14.27857 13.84856 15.84404 0.000000 0.000000 0.000000
14.48530 15.87283 18.17376 0.000000 0.000000 0.000000
19.39766 14.47931 19.04340 0.000000 0.000000 0.000000
17.93538 16.72279 17.55266 0.000000 0.000000 0.000000
19.80328 11.69460 17.24610 0.000000 0.000000 0.000000
0.68361 13.96746 17.62747 0.000000 0.000000 0.000000
20.89750 10.61039 17.19200 0.000000 0.000000 0.000000
2.24827 10.18575 15.46835 0.000000 0.000000 0.000000
2.09908 8.72534 12.97814 0.000000 0.000000 0.000000
0.53745 11.14673 11.88309 0.000000 0.000000 0.000000
2.53602 8.24235 11.57844 0.000000 0.000000 0.000000
1.03188 7.48130 9.00616 0.000000 0.000000 0.000000
20.79007 2.98513 10.54712 0.000000 0.000000 0.000000
1.07066 4.70268 8.47296 0.000000 0.000000 0.000000
18.32150 3.16035 8.78011 0.000000 0.000000 0.000000
16.62306 5.53258 9.73642 0.000000 0.000000 0.000000
17.12644 1.63525 13.48264 0.000000 0.000000 0.000000
19.23824 1.07447 11.36513 0.000000 0.000000 0.000000
14.09470 3.85879 10.85473 0.000000 0.000000 0.000000
14.65611 1.58918 12.92769 0.000000 0.000000 0.000000
13.71415 20.13771 12.63099 0.000000 0.000000 0.000000
11.68496 1.22159 12.61286 0.000000 0.000000 0.000000
13.38799 18.30928 9.32439 0.000000 0.000000 0.000000
12.05981 20.72042 7.92897 0.000000 0.000000 0.000000
10.15755 16.77985 5.89083 0.000000 0.000000 0.000000
10.70623 19.84953 6.01612 0.000000 0.000000 0.000000
6.11474 17.24057 8.67907 0.000000 0.000000 0.000000
8.63970 15.80595 7.78786 0.000000 0.000000 0.000000
3.58786 15.93955 6.90961 0.000000 0.000000 0.000000
5.95833 14.18523 7.82176 0.000000 0.000000 0.000000
1.97161 13.55040 5.57864 0.000000 0.000000 0.000000
4.16320 11.97863 7.08564 0.000000 0.000000 0.000000
6.41802 11.08495 5.46639 0.000000 0.000000 0.000000
6.07395 11.08072 2.38051 0.000000 0.000000 0.000000
7.39500 9.93062 4.95046 0.000000 0.000000 0.000000
7.41679 6.96770 4.04066 0.000000 0.000000 0.000000
7.08933 5.24156 7.89873 0.000000 0.000000 0.000000
5.87859 5.25700 5.05609 0.000000 0.000000 0.000000
5.35752 2.98562 7.70394 0.000000 0.000000 0.000000
2.59822 3.32973 6.33049 0.000000 0.000000 0.000000
0.18559 2.00963 9.49492 0.000000 0.000000 0.000000
2.71090 1.21549 11.02690 0.000000 0.000000 0.000000
5.47730 1.89116 8.80917 0.000000 0.000000 0.000000
4.88437 20.51016 7.16268 0.000000 0.000000 0.000000
5.49230 18.61667 8.53929 0.000000 0.000000 0.000000
2.61835 18.13699 9.38908 0.000000 0.000000 0.000000
4.59804 17.98886 14.43360 0.000000 0.000000 0.000000
2.90945 19.93427 12.71651 0.000000 0.000000 0.000000
8.57810 0.01662 11.92224 0.000000 0.000000 0.000000
6.70288 19.41363 10.29375 0.000000 0.000000 0.000000
5.85975 17.07211 14.40608 0.000000 0.000000 0.000000
7.04912 19.80990 15.19142 0.000000 0.000000 0.000000
8.26827 14.35294 15.67010 0.000000 0.000000 0.000000
6.18911 16.31019 16.80275 0.000000 0.000000 0.000000
6.45775 14.10690 18.46570 0.000000 0.000000 0.000000
6.54116 16.80605 19.92785 0.000000 0.000000 0.000000
11.13773 13.27708 20.61606 0.000000 0.000000 0.000000
8.65046 11.51020 21.03741 0.000000 0.000000 0.000000
11.85146 12.25336 19.72023 0.000000 0.000000 0.000000
11.91209 13.86111 17.08359 0.000000 0.000000 0.000000
13.06208 8.54954 16.40846 0.000000 0.000000 0.000000
12.84405 9.57965 19.31196 0.000000 0.000000 0.000000
13.43964 9.12199 15.03026 0.000000 0.000000 0.000000
16.44059 9.75578 15.45005 0.000000 0.000000 0.000000
17.63880 11.64082 14.17118 0.000000 0.000000 0.000000
16.06028 10.83841 11.60123 0.000000 0.000000 0.000000
18.91842 12.38433 13.54224 0.000000 0.000000 0.000000
17.38671 14.35696 15.39359 0.000000 0.000000 0.000000
18.54539 18.43510 12.43848 0.000000 0.000000 0.000000
18.83262 17.35648 15.28895 0.000000 0.000000 0.000000
14.07444 18.65169 12.66286 0.000000 0.000000 0.000000
16.42225 19.78791 14.30455 0.000000 0.000000 0.000000
11.64498 18.88655 14.19827 0.000000 0.000000 0.000000
11.52491 17.51899 16.91311 0.000000 0.000000 0.000000
11.41684 14.26378 12.09535 0.000000 0.000000 0.000000
10.77252 17.25589 12.20711 0.000000 0.000000 0.000000
10.05639 13.90075 11.45827 0.000000 0.000000 0.000000
7.10909 14.23747 12.30347 0.000000 0.000000 0.000000
9.66696 13.81307 16.02691 0.000000 0.000000 0.000000
11.74544 12.06368 14.61875 0.000000 0.000000 0.000000
9.84918 8.37360 14.37149 0.000000 0.000000 0.000000
7.45157 10.28038 14.01076 0.000000 0.000000 0.000000
8.14993 8.95363 19.35291 0.000000 0.000000 0.000000
10.46987 8.28828 17.44269 0.000000 0.000000 0.000000
6.95582 8.17803 19.92656 0.000000 0.000000 0.000000
8.69390 6.06680 0.15412 0.000000 0.000000 0.000000
8.42895 3.49922 19.40608 0.000000 0.000000 0.000000
5.68713 2.86146 18.20975 0.000000 0.000000 0.000000
3.70932 0.92473 1.24312 0.000000 0.000000 0.000000
3.55982 2.10572 19.58296 0.000000 0.000000 0.000000
3.22124 5.49813 19.27074 0.000000 0.000000 0.000000
0.93504 5.53086 0.25275 0.000000 0.000000 0.000000
1.86716 5.41226 18.42168 0.000000 0.000000 0.000000
20.68458 3.50280 17.80362 0.000000 0.000000 0.000000
2.31765 1.80881 13.95272 0.000000 0.000000 0.000000
1.05205 4.50744 14.86782 0.000000 0.000000 0.000000
18.31209 1.13583 14.37706 0.000000 0.000000 0.000000
20.10421 3.42830 13.26632 0.000000 0.000000 0.000000
16.40350 1.66275 15.33073 0.000000 0.000000 0.000000
15.70660 4.62477 15.72634 0.000000 0.000000 0.000000
15.97770 0.82233 20.09607 0.000000 0.000000 0.000000
16.76524 21.07159 17.30887 0.000000 0.000000 0.000000
15.05735 2.41911 15.03440 0.000000 0.000000 0.000000
14.86964 4.25161 17.51270 0.000000 0.000000 0.000000
9.66038 1.78359 16.13459 0.000000 0.000000 0.000000
12.27937 0.39369 15.30298 0.000000 0.000000 0.000000
12.55338 4.13033 11.21634 0.000000 0.000000 0.000000
13.80807 3.74589 13.96195 0.000000 0.000000 0.000000
9.08573 7.49136 13.37839 0.000000 0.000000 0.000000
11.26065 7.19079 11.20533 0.000000 0.000000 0.000000
6.25827 4.26783 11.26693 0.000000 0.000000 0.000000
7.44284 6.80675 9.98470 0.000000 0.000000 0.000000
4.88146 4.86375 11.64544 0.000000 0.000000 0.000000
3.87374 7.19583 13.38009 0.000000 0.000000 0.000000
3.41910 2.67375 13.18376 0.000000 0.000000 0.000000
5.05351 1.85234 15.69051 0.000000 0.000000 0.000000
8.48021 1.49159 15.14768 0.000000 0.000000 0.000000
7.84893 4.49836 15.08371 0.000000 0.000000 0.000000
7.97412 1.24752 11.23454 0.000000 0.000000 0.000000
10.88371 1.77777 10.53661 0.000000 0.000000 0.000000
7.98221 4.24848 7.09773 0.000000 0.000000 0.000000
9.10950 1.57640 8.09997 0.000000 0.000000 0.000000
11.83567 5.20964 5.20122 0.000000 0.000000 0.000000
9.91558 2.77798 5.28275 0.000000 0.000000 0.000000
12.62580 4.76255 3.95296 0.000000 0.000000 0.000000
14.33280 2.34763 3.16662 0.000000 0.000000 0.000000
18.28187 4.78907 4.36362 0.000000 0.000000 0.000000
16.05500 6.67148 3.38043 0.000000 0.000000 0.000000
19.05968 4.83703 3.02796 0.000000 0.000000 0.000000
18.30788 4.29855 0.09389 0.000000 0.000000 0.000000
17.40503 1.18245 20.55884 0.000000 0.000000 0.000000
15.94625 0.84118 2.03083 0.000000 0.000000 0.000000
19.42109 18.87955 3.73524 0.000000 0.000000 0.000000
20.01689 0.68620 3.15151 0.000000 0.000000 0.000000
2.15920 0.74425 1.15690 0.000000 0.000000 0.000000
2.97149 19.09771 2.14033 0.000000 0.000000 0.000000
20.03589 19.33003 5.07069 0.000000 0.000000 0.000000
1.45310 19.62977 6.65557 0.000000 0.000000 0.000000
2.11023 15.07581 5.32821 0.000000 0.000000 0.000000
20.31766 15.85697 4.91088 0.000000 0.000000 0.000000
2.76472 14.97124 7.80826 0.000000 0.000000 0.000000
20.85918 14.56987 8.14233 0.000000 0.000000 0.000000
8.95768 3.98705 0.28075 0.000000 0.000000 0.000000
10.26993 3.23224 20.50481 0.000000 0.000000 0.000000
7.53808 1.76788 2.36119 0.000000 0.000000 0.000000
9.18164 2.44512 2.44746 0.000000 0.000000 0.000000
8.93845 0.67936 2.49234 0.000000 0.000000 0.000000
11.07942 2.87245 1.13893 0.000000 0.000000 0.000000
12.76156 2.42639 1.55367 0.000000 0.000000 0.000000
13.82247 0.64740 20.22217 0.000000 0.000000 0.000000
12.80416 2.01818 19.71806 0.000000 0.000000 0.000000
12.47157 0.38378 19.09462 0.000000 0.000000 0.000000
10.17909 1.37441 2.80578 0.000000 0.000000 0.000000
11.55025 2.15789 3.62664 0.000000 0.000000 0.000000
13.91490 20.33525 4.52805 0.000000 0.000000 0.000000
13.82795 0.94212 4.34498 0.000000 0.000000 0.000000
14.55147 21.10955 3.05957 0.000000 0.000000 0.000000
10.14637 16.04920 3.84994 0.000000 0.000000 0.000000
9.14268 17.48993 4.11119 0.000000 0.000000 0.000000
11.82817 18.68356 1.41485 0.000000 0.000000 0.000000
11.10136 17.06867 1.58675 0.000000 0.000000 0.000000
12.84226 17.29785 1.87991 0.000000 0.000000 0.000000
15.48516 15.77224 5.29088 0.000000 0.000000 0.000000
14.80706 14.89168 3.88635 0.000000 0.000000 0.000000
11.47190 15.48539 3.38299 0.000000 0.000000 0.000000
10.77877 14.93165 4.92680 0.000000 0.000000 0.000000
12.03186 13.96360 4.11366 0.000000 0.000000 0.000000
15.65886 13.40398 5.87136 0.000000 0.000000 0.000000
13.98534 13.08788 5.31956 0.000000 0.000000 0.000000
12.08485 13.16129 8.46842 0.000000 0.000000 0.000000
13.60901 12.70683 9.26844 0.000000 0.000000 0.000000
13.19519 12.01310 7.68266 0.000000 0.000000 0.000000
13.84332 16.92459 7.40394 0.000000 0.000000 0.000000
12.98387 17.95765 7.68345 0.000000 0.000000 0.000000
16.49169 18.60546 9.15938 0.000000 0.000000 0.000000
15.94075 18.32951 7.48973 0.000000 0.000000 0.000000
17.20902 17.29734 8.18851 0.000000 0.000000 0.000000
16.52428 18.47989 13.09822 0.000000 0.000000 0.000000
16.76696 19.10215 11.45728 0.000000 0.000000 0.000000
18.01171 17.17556 9.47214 0.000000 0.000000 0.000000
17.43895 15.49142 9.43079 0.000000 0.000000 0.000000
18.81510 15.94029 10.46760 0.000000 0.000000 0.000000
14.28308 13.26761 13.74478 0.000000 0.000000 0.000000
15.84700 13.01627 14.58195 0.000000 0.000000 0.000000
13.76214 17.11344 13.99048 0.000000 0.000000 0.000000
13.23389 15.66360 13.10605 0.000000 0.000000 0.000000
14.36112 16.80646 12.34749 0.000000 0.000000 0.000000
14.15052 12.88450 16.33485 0.000000 0.000000 0.000000
13.31704 14.33845 15.71061 0.000000 0.000000 0.000000
13.66393 16.42501 17.71700 0.000000 0.000000 0.000000
15.15807 16.57120 18.67356 0.000000 0.000000 0.000000
14.08886 15.16663 18.90136 0.000000 0.000000 0.000000
18.74826 14.26746 19.89131 0.000000 0.000000 0.000000
20.04058 15.32814 19.28061 0.000000 0.000000 0.000000
20.01448 13.60626 18.83019 0.000000 0.000000 0.000000
18.84662 17.30410 17.68657 0.000000 0.000000 0.000000
17.24894 16.92873 18.37698 0.000000 0.000000 0.000000
17.46151 16.99588 16.61344 0.000000 0.000000 0.000000
18.93055 11.38074 16.67208 0.000000 0.000000 0.000000
19.52508 11.90258 18.27791 0.000000 0.000000 0.000000
0.75411 13.36784 18.53372 0.000000 0.000000 0.000000
0.37132 14.97985 17.88406 0.000000 0.000000 0.000000
1.65653 14.00105 17.13662 0.000000 0.000000 0.000000
0.51593 10.82361 17.92273 0.000000 0.000000 0.000000
20.46420 9.62745 17.37622 0.000000 0.000000 0.000000
2.73393 10.53383 14.55835 0.000000 0.000000 0.000000
2.31903 9.09874 15.52607 0.000000 0.000000 0.000000
2.74065 10.62754 16.33469 0.000000 0.000000 0.000000
2.79105 9.47796 13.35113 0.000000 0.000000 0.000000
2.04017 7.88533 13.67039 0.000000 0.000000 0.000000
20.75058 11.67669 11.97995 0.000000 0.000000 0.000000
0.77076 11.00969 10.82747 0.000000 0.000000 0.000000
1.32795 11.72522 12.35860 0.000000 0.000000 0.000000
2.79423 9.09373 10.95003 0.000000 0.000000 0.000000
3.38129 7.55990 11.65445 0.000000 0.000000 0.000000
0.74587 8.48929 8.71268 0.000000 0.000000 0.000000
0.31611 6.76636 8.59820 0.000000 0.000000 0.000000
2.02693 7.25784 8.62166 0.000000 0.000000 0.000000
19.70767 2.87660 10.60578 0.000000 0.000000 0.000000
0.07112 2.76103 11.51772 0.000000 0.000000 0.000000
1.31444 3.67075 8.21914 0.000000 0.000000 0.000000
1.99116 5.26755 8.62054 0.000000 0.000000 0.000000
0.49591 5.14956 7.66292 0.000000 0.000000 0.000000
17.48110 3.22040 8.08855 0.000000 0.000000 0.000000
18.29533 2.20799 9.30399 0.000000 0.000000 0.000000
19.25631 3.24353 8.22167 0.000000 0.000000 0.000000
16.04301 5.55540 10.65960 0.000000 0.000000 0.000000
16.03929 5.04980 8.95289 0.000000 0.000000 0.000000
16.86456 6.55149 9.43441 0.000000 0.000000 0.000000
16.38759 0.84249 13.39035 0.000000 0.000000 0.000000
16.67178 2.50261 13.95870 0.000000 0.000000 0.000000
20.07999 1.38847 11.98297 0.000000 0.000000 0.000000
19.49437 1.18980 10.31491 0.000000 0.000000 0.000000
19.00936 0.02752 11.57091 0.000000 0.000000 0.000000
14.71476 4.51279 11.46911 0.000000 0.000000 0.000000
14.25603 4.11314 9.80717 0.000000 0.000000 0.000000
15.40254 2.17620 13.44954 0.000000 0.000000 0.000000
14.89071 0.52923 13.03659 0.000000 0.000000 0.000000
13.66214 1.78596 13.33769 0.000000 0.000000 0.000000
14.26249 20.07006 11.69099 0.000000 0.000000 0.000000
12.76066 19.72008 12.92695 0.000000 0.000000 0.000000
10.68829 1.40987 12.21531 0.000000 0.000000 0.000000
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12.44273 15.91071 14.47467 0.000000 0.000000 0.000000
9.47830 15.16136 14.04565 0.000000 0.000000 0.000000
8.88270 12.16540 13.65714 0.000000 0.000000 0.000000
9.50337 10.78435 16.22964 0.000000 0.000000 0.000000
7.61539 8.46107 16.40494 0.000000 0.000000 0.000000
8.36800 6.23445 18.29598 0.000000 0.000000 0.000000
6.03509 5.27667 19.99440 0.000000 0.000000 0.000000
6.09599 2.52342 0.05465 0.000000 0.000000 0.000000
3.51436 3.94967 0.76402 0.000000 0.000000 0.000000
1.62576 3.00194 19.84774 0.000000 0.000000 0.000000
2.39373 2.76388 16.94021 0.000000 0.000000 0.000000
20.96943 1.83620 15.73821 0.000000 0.000000 0.000000
18.62317 3.74888 15.90669 0.000000 0.000000 0.000000
16.67597 2.89159 18.04300 0.000000 0.000000 0.000000
14.11850 1.36803 17.72417 0.000000 0.000000 0.000000
12.30574 3.32767 16.17150 0.000000 0.000000 0.000000
11.08478 2.54655 13.47747 0.000000 0.000000 0.000000
11.40256 5.53060 13.74556 0.000000 0.000000 0.000000
9.20639 4.99357 11.72673 0.000000 0.000000 0.000000
6.86695 6.54425 12.99328 0.000000 0.000000 0.000000
5.09499 4.73948 14.71793 0.000000 0.000000 0.000000
6.51923 2.61466 13.10348 0.000000 0.000000 0.000000
9.55703 3.26933 12.86561 0.000000 0.000000 0.000000
8.79778 3.91396 10.00795 0.000000 0.000000 0.000000
10.98208 3.98085 7.87683 0.000000 0.000000 0.000000
12.92028 2.59861 5.90879 0.000000 0.000000 0.000000
15.37224 4.32536 5.25619 0.000000 0.000000 0.000000
16.37612 3.79149 2.41146 0.000000 0.000000 0.000000
18.78190 1.94046 2.00350 0.000000 0.000000 0.000000
18.27847 20.20071 1.29480 0.000000 0.000000 0.000000
0.07922 19.66732 1.40649 0.000000 0.000000 0.000000
1.24573 20.89121 3.89777 0.000000 0.000000 0.000000
1.36569 17.84918 4.21964 0.000000 0.000000 0.000000
0.80834 17.16856 7.08474 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = 0.00000000 eV
ML energy without entropy= 0.00000000 ML energy(sigma->0) = 0.00000000
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) : 0.1224241E+05 (-0.7965195E+05)
number of electron 1846.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -119350.18205697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4615.54631557
PAW double counting = 53003.80468026 -51834.94509726
entropy T*S EENTRO = -0.13277359
eigenvalues EBANDS = -4134.34468730
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12242.40542401 eV
energy without entropy = 12242.53819761 energy(sigma->0) = 12242.47181081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3270
total energy-change (2. order) :-0.1483988E+05 (-0.1424043E+05)
number of electron 1846.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -119350.18205697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4615.54631557
PAW double counting = 53003.80468026 -51834.94509726
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -18974.35580673
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2597.47292182 eV
energy without entropy = -2597.47292182 energy(sigma->0) = -2597.47292182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) :-0.1715485E+04 (-0.1699420E+04)
number of electron 1846.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -119350.18205697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4615.54631557
PAW double counting = 53003.80468026 -51834.94509726
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -20689.84067213
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4312.95778722 eV
energy without entropy = -4312.95778722 energy(sigma->0) = -4312.95778722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.5877413E+02 (-0.5849573E+02)
number of electron 1846.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -119350.18205697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4615.54631557
PAW double counting = 53003.80468026 -51834.94509726
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -20748.61479765
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4371.73191274 eV
energy without entropy = -4371.73191274 energy(sigma->0) = -4371.73191274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) :-0.2107954E+01 (-0.2104198E+01)
number of electron 1846.0000108 magnetization
Broyden mixing:
rms(total) = 0.12328E+02 rms(broyden)= 0.12322E+02
rms(prec ) = 0.13396E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -119350.18205697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4615.54631557
PAW double counting = 53003.80468026 -51834.94509726
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -20750.72275195
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4373.83986704 eV
energy without entropy = -4373.83986704 energy(sigma->0) = -4373.83986704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.4404138E+03 (-0.1241332E+03)
number of electron 1846.0000091 magnetization
Broyden mixing:
rms(total) = 0.61341E+01 rms(broyden)= 0.61313E+01
rms(prec ) = 0.64010E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -122811.89143425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4832.84551547
PAW double counting = 88840.35029528 -87709.44133007
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -17027.94814313
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3933.42605339 eV
energy without entropy = -3933.42605339 energy(sigma->0) = -3933.42605339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3510
total energy-change (2. order) : 0.3652297E+02 (-0.1426963E+02)
number of electron 1846.0000094 magnetization
Broyden mixing:
rms(total) = 0.30982E+01 rms(broyden)= 0.30976E+01
rms(prec ) = 0.32415E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -123793.27192293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4894.89574711
PAW double counting = 124382.31281887 -123248.94983265
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -16074.54893514
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3896.90308144 eV
energy without entropy = -3896.90308144 energy(sigma->0) = -3896.90308144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) : 0.9843040E+01 (-0.2065070E+01)
number of electron 1846.0000095 magnetization
Broyden mixing:
rms(total) = 0.14180E+01 rms(broyden)= 0.14179E+01
rms(prec ) = 0.15072E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -124512.24389566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4938.84406250
PAW double counting = 142778.54372319 -141646.25478862
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -15388.60818654
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3887.06004182 eV
energy without entropy = -3887.06004182 energy(sigma->0) = -3887.06004182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3352296E+01 (-0.7064766E+00)
number of electron 1846.0000095 magnetization
Broyden mixing:
rms(total) = 0.35036E+00 rms(broyden)= 0.35006E+00
rms(prec ) = 0.41287E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -125164.62761813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4975.13279321
PAW double counting = 156301.59598906 -155169.71353325
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14768.75442016
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3883.70774598 eV
energy without entropy = -3883.70774598 energy(sigma->0) = -3883.70774598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3135
total energy-change (2. order) : 0.1230766E+00 (-0.1053888E+00)
number of electron 1846.0000095 magnetization
Broyden mixing:
rms(total) = 0.19970E+00 rms(broyden)= 0.19963E+00
rms(prec ) = 0.25885E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -125224.05269972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4974.91857913
PAW double counting = 155666.36611102 -154533.38438103
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14710.09132210
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3883.58466938 eV
energy without entropy = -3883.58466938 energy(sigma->0) = -3883.58466938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) : 0.8945449E-01 (-0.5062551E-01)
number of electron 1846.0000095 magnetization
Broyden mixing:
rms(total) = 0.11004E+00 rms(broyden)= 0.10998E+00
rms(prec ) = 0.15788E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -125351.81081939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4978.01116782
PAW double counting = 155252.49065125 -154119.04736088
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14585.79789700
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3883.49521490 eV
energy without entropy = -3883.49521490 energy(sigma->0) = -3883.49521490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.3236758E-01 (-0.7510992E-02)
number of electron 1846.0000095 magnetization
Broyden mixing:
rms(total) = 0.57639E-01 rms(broyden)= 0.57620E-01
rms(prec ) = 0.94055E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -125450.42735078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4980.06797342
PAW double counting = 154821.98139360 -153688.30459355
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14489.43931330
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3883.46284731 eV
energy without entropy = -3883.46284731 energy(sigma->0) = -3883.46284731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3015
total energy-change (2. order) : 0.6616761E-02 (-0.9738239E-02)
number of electron 1846.0000095 magnetization
Broyden mixing:
rms(total) = 0.36581E-01 rms(broyden)= 0.36539E-01
rms(prec ) = 0.54781E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -125538.62728267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4981.89030795
PAW double counting = 154732.01673446 -153598.16300467
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14403.23202893
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3883.45623055 eV
energy without entropy = -3883.45623055 energy(sigma->0) = -3883.45623055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3225
total energy-change (2. order) :-0.1331467E-01 (-0.4259312E-02)
number of electron 1846.0000095 magnetization
Broyden mixing:
rms(total) = 0.26852E-01 rms(broyden)= 0.26831E-01
rms(prec ) = 0.36524E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -125575.74286836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4982.16343782
PAW double counting = 154663.69882501 -153529.72034820
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14366.52763480
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3883.46954522 eV
energy without entropy = -3883.46954522 energy(sigma->0) = -3883.46954522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7409916E-02 (-0.9055495E-03)
number of electron 1846.0000095 magnetization
Broyden mixing:
rms(total) = 0.16109E-01 rms(broyden)= 0.16102E-01
rms(prec ) = 0.23453E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -125593.20870525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4982.29739472
PAW double counting = 154654.91164409 -153520.89955736
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14349.23677464
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3883.47695514 eV
energy without entropy = -3883.47695514 energy(sigma->0) = -3883.47695514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3015
total energy-change (2. order) :-0.9599832E-02 (-0.3220154E-03)
number of electron 1846.0000095 magnetization
Broyden mixing:
rms(total) = 0.73651E-02 rms(broyden)= 0.73595E-02
rms(prec ) = 0.12028E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -125609.14312834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4982.30355077
PAW double counting = 154676.38757840 -153542.36545489
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14333.32814423
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3883.48655497 eV
energy without entropy = -3883.48655497 energy(sigma->0) = -3883.48655497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) :-0.4371986E-02 (-0.1638268E-03)
number of electron 1846.0000095 magnetization
Broyden mixing:
rms(total) = 0.58902E-02 rms(broyden)= 0.58872E-02
rms(prec ) = 0.85140E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -125617.09823594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4982.35271233
PAW double counting = 154698.26259105 -153564.24708314
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14325.41995456
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3883.49092696 eV
energy without entropy = -3883.49092696 energy(sigma->0) = -3883.49092696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) :-0.2364854E-02 (-0.6449319E-04)
number of electron 1846.0000095 magnetization
Broyden mixing:
rms(total) = 0.36924E-02 rms(broyden)= 0.36895E-02
rms(prec ) = 0.56036E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -125619.36444382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4982.32530673
PAW double counting = 154703.16126191 -153569.14309762
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14323.13136232
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3883.49329181 eV
energy without entropy = -3883.49329181 energy(sigma->0) = -3883.49329181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.1671931E-02 (-0.1915123E-04)
number of electron 1846.0000095 magnetization
Broyden mixing:
rms(total) = 0.24209E-02 rms(broyden)= 0.24196E-02
rms(prec ) = 0.37332E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -125620.79443177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4982.31117061
PAW double counting = 154706.83392148 -153572.81403435
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14321.69063302
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3883.49496374 eV
energy without entropy = -3883.49496374 energy(sigma->0) = -3883.49496374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.1170117E-02 (-0.1313945E-04)
number of electron 1846.0000095 magnetization
Broyden mixing:
rms(total) = 0.14444E-02 rms(broyden)= 0.14436E-02
rms(prec ) = 0.21873E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -125621.76892410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4982.30008738
PAW double counting = 154705.79159249 -153571.77213801
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14320.70579493
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3883.49613386 eV
energy without entropy = -3883.49613386 energy(sigma->0) = -3883.49613386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4695248E-03 (-0.7809721E-05)
number of electron 1846.0000095 magnetization
Broyden mixing:
rms(total) = 0.10832E-02 rms(broyden)= 0.10824E-02
rms(prec ) = 0.15394E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98020397
Ewald energy TEWEN = 57184.68277680
-Hartree energ DENC = -125622.03340242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4982.30158858
PAW double counting = 154703.92965064 -153569.91134446
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -14320.44213904
atomic energy EATOM = 71432.99606254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3883.49660338 eV
energy without entropy = -3883.49660338 energy(sigma->0) = -3883.49660338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------