vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 12 01
20:43:15
MT from job 806 (LKU-21) GPU test-2
0
Normal
Normal (blocked Davidson)
F
1
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200
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0.00001000
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165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
1 1 1
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MT from job 806 (LKU-21) GPU test-2
F
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4
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404
4
ion
element
atomtype
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
C 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
69Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
87O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
60C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
188H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
17.47220000 0.00000000 0.00000000
0.00000000 17.56000000 0.00000000
0.00000000 0.00000000 17.56000000
5387.61576992
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0.25621559 0.08810845 0.42439596
0.02707965 0.14061306 0.13425213
0.33361227 0.22170056 0.30519464
0.05633332 0.13129484 0.45694011
0.22169440 0.07758311 0.92043391
0.00618486 0.29936273 0.49874434
0.23701496 0.22418562 0.80459690
0.15892214 0.42452719 0.02716571
0.21645718 0.31920691 0.37579029
0.09391470 0.58356282 0.06835587
0.14619849 0.57897834 0.18276778
0.09593733 0.44156717 0.40114225
0.28449637 0.37596578 0.92274880
0.26346437 0.54916490 0.83957898
0.04612880 0.73241350 0.98163932
0.17458103 0.81841422 0.44488309
0.03930517 0.89252342 0.10991275
0.22531813 0.85829420 0.11143284
0.01814193 0.73880546 0.49332491
0.20535905 0.71873727 0.88543139
0.02126516 0.84257864 0.64660064
0.22026407 0.80307980 0.70043899
0.41509501 0.06010994 0.01451800
0.55867875 0.06246633 0.44029399
0.43597725 0.18709767 0.14668617
0.52922620 0.09617538 0.27077768
0.38191881 0.04339078 0.55983742
0.58568432 0.05757291 0.92930257
0.34272055 0.19856715 0.65823001
0.59677418 0.19543637 0.82140654
0.44746810 0.33432762 0.02670323
0.45610025 0.42027660 0.48058996
0.56461192 0.57685383 0.23244035
0.33783303 0.29455457 0.51406330
0.57405456 0.36547603 0.88910695
0.40578020 0.50609513 0.73770536
0.58130453 0.51557512 0.77286981
0.34984902 0.80994582 0.92089675
0.44354854 0.47845336 0.30585672
0.40366247 0.89117087 0.08676638
0.56757103 0.83832290 0.10706250
0.59776822 0.68191741 0.87661503
0.38687651 0.87197441 0.64308109
0.55067070 0.79507726 0.70563609
0.75330912 0.01740775 0.00455151
0.89060282 0.06654979 0.46697469
0.89101107 0.35634343 0.03377173
0.92437443 0.28038613 0.18891494
0.73243398 0.14055749 0.52861169
0.89674090 0.01180688 0.88692280
0.70596701 0.12130828 0.70524951
0.86744652 0.13682758 0.77016608
0.73327739 0.32720083 0.96695205
0.94370294 0.42144397 0.29941229
0.72101603 0.57107535 0.14000527
0.86772966 0.58065623 0.24154570
0.79271271 0.41568848 0.38376241
0.81742463 0.30721812 0.81331974
0.71423336 0.56824616 0.65466326
0.82537714 0.44630672 0.70790268
0.73605689 0.70130868 0.00488951
0.87047278 0.72934330 0.38181636
0.75027209 0.84712053 0.11579220
0.90009949 0.81569491 0.22493044
0.73285643 0.71208365 0.51442261
0.89394572 0.70651256 0.88309885
0.72901867 0.83629606 0.64938336
0.87908630 0.84517007 0.76596674
0.05232641 0.97425217 0.06097366
0.29559318 0.15612051 0.36744340
0.01703371 0.11843325 0.04235473
0.27884396 0.29956499 0.30785665
0.97758175 0.09288998 0.49833251
0.22411012 0.15779104 0.87041635
0.05679149 0.21992158 0.48931133
0.28168261 0.18731128 0.72908715
0.13277317 0.06315938 0.95922725
0.97950386 0.01290102 0.93541458
0.20186814 0.51294300 0.21907833
0.05666201 0.55094261 0.15305600
0.17854426 0.40505765 0.37253327
0.02729801 0.44097361 0.33582136
0.11893840 0.53062716 0.41867680
0.21852680 0.62619832 0.87413068
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0.19385004 0.37648235 0.95340992
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0.49990852 0.34440517 0.94738703
0.40404882 0.77735226 0.85077496
0.48604784 0.88294506 0.13351948
0.43905774 0.43809822 0.39001272
0.24969841 0.76819538 0.47316147
0.37259275 0.49289284 0.65132753
0.39135940 0.81621182 0.56751061
0.63841762 0.82855096 0.67763448
0.47162357 0.85424045 0.68852569
0.27810928 0.75090415 0.93426157
0.95892989 0.35056885 0.24009166
0.99272758 0.22582636 0.15483637
0.87691317 0.31613748 0.11786803
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0.89239109 0.09874460 0.85198060
0.72551525 0.15817239 0.62157274
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