vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 03 25
23:23:36
0
Normal
Normal (blocked Davidson)
F
1
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1
60
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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
1 1 1
0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1.00000000
unknown system
F
normal
400.00000000
644.87300000
0.00001000
38
12
807
-1
-1
1232.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000 -0.00050000
-100
2
F
0
2
1
1
F
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
400.00000000
T
F
0.00100000
0.00000000
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
-100.00000000 -100.00000000 -100.00000000
0.00000000
84
84
84
168
168
168
F
100
0
0
2
0.00000000
-0.02000000
0
2.00000000
-3.00000000
1.00000000
298.00000000
298.00000000
10
1
256
16.00000000
0
0.00001000
0
1.11000000 0.73000000 0.77000000 0.32000000
301
10.00000000
-10.00000000
0.00000000
-1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 12.01100000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
0.00000000
0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
0
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
7.23563334
1.00000000
F
F
F
F
0
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-2.00000000
-2.00000000
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
60
1
3
4
0
-30.00000000
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-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
380
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
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
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
102O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
45C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
164H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
16.61000000 0.00000000 0.00000000
0.00000000 16.61000000 0.00000000
0.00000000 0.00000000 16.61000000
4582.56778100
0.06020470 0.00000000 0.00000000
0.00000000 0.06020470 0.00000000
0.00000000 0.00000000 0.06020470
0.04986554 0.08556679 0.01834729
0.25924689 0.06789229 0.37228555
0.07431926 0.27703533 0.13386345
0.23601410 0.22236266 0.23612963
0.09852611 0.09841771 0.50023349
0.30289100 0.08981655 0.86599221
0.06422798 0.26541763 0.62152750
0.23215379 0.23529705 0.74217482
0.10465766 0.43596316 0.00889076
0.26443868 0.43136398 0.38061988
0.06487114 0.58087931 0.13534893
0.22923822 0.56700573 0.25554492
0.10544013 0.39927198 0.49345342
0.07051455 0.58790982 0.64023720
0.23533553 0.57387477 0.74593147
0.10314497 0.77517148 0.98161493
0.26707715 0.72955223 0.37752065
0.06781677 0.92847221 0.12557012
0.23017101 0.90471899 0.25067794
0.11154830 0.76493943 0.49058140
0.26514850 0.73223352 0.87885948
0.06626975 0.93718305 0.63041327
0.22337489 0.86843187 0.74015695
0.46164236 0.08840260 0.02312395
0.59592228 0.06770994 0.37276517
0.43215208 0.06989361 0.49505391
0.59793634 0.06650787 0.87051812
0.37919488 0.28078510 0.61885125
0.60378953 0.22591093 0.75431760
0.43229022 0.43282847 0.99752382
0.59820528 0.40194629 0.37506105
0.39532262 0.57500676 0.12612386
0.57088082 0.56759760 0.25202063
0.43182736 0.43204915 0.49961326
0.60063674 0.40847184 0.87694069
0.40155615 0.59758350 0.62510685
0.56298613 0.56645532 0.75767847
0.42148524 0.78564041 0.98084257
0.61103263 0.72978813 0.35424511
0.39928476 0.93330556 0.12079737
0.56880640 0.89919542 0.25521403
0.40883613 0.73798853 0.50038034
0.60747592 0.73516810 0.85771946
0.43108995 0.94198272 0.63177269
0.56947687 0.90231522 0.75020452
0.77129453 0.08765095 0.99454481
0.93904619 0.07219499 0.37461240
0.71471426 0.26645384 0.11554031
0.92468174 0.21965570 0.26213344
0.76518964 0.10000409 0.50612200
0.93172470 0.06814279 0.87475976
0.73518607 0.26505636 0.62463904
0.89645859 0.22304827 0.73025777
0.76468592 0.43718290 0.99489104
0.93749286 0.40349830 0.38063379
0.73371701 0.58483707 0.12934704
0.90006666 0.56711440 0.24262438
0.76262582 0.42568283 0.49769326
0.90995555 0.42868725 0.87620314
0.73342384 0.61219004 0.61301461
0.92739054 0.57145088 0.75404082
0.76892268 0.77140738 0.99980652
0.92953773 0.74043155 0.37426823
0.73738437 0.92927003 0.12564419
0.90113114 0.89621183 0.24396774
0.76539843 0.76481151 0.49899507
0.93591202 0.73427749 0.87207462
0.72638579 0.93297951 0.60848451
0.92702154 0.89521350 0.75498193
0.08026778 0.03166488 0.11550888
0.24612261 0.12306679 0.28171835
0.29165385 0.24705566 0.14896417
0.12956137 0.24563568 0.22477071
0.20801777 0.08729847 0.46888011
0.04472284 0.07932580 0.40704278
0.07944498 0.04230478 0.59342114
0.08760649 0.20771411 0.53066210
0.28075809 0.25170682 0.65233586
0.12646676 0.24719204 0.71365591
0.04074675 0.08137827 0.90539806
0.07793966 0.37906526 0.09315766
0.24561478 0.45779977 0.27728236
0.08588541 0.54455611 0.03398660
0.25405536 0.62452658 0.34391090
0.12637660 0.57996918 0.22193647
0.21085086 0.42131250 0.47385247
0.04322707 0.41403356 0.40547026
0.07863199 0.37441241 0.59736408
0.24543303 0.46298167 0.78259847
0.25393192 0.62500061 0.84360877
0.29245343 0.58739198 0.65538880
0.13033601 0.57822736 0.72981699
0.20460352 0.42125797 0.97450621
0.08707536 0.87536973 0.03170864
0.25416120 0.95839094 0.34423032
0.29482279 0.91965426 0.16097852
0.12352360 0.91286646 0.21840975
0.21989722 0.75324125 0.46795418
0.24992214 0.77313517 0.78432061
0.12104280 0.91117698 0.71592754
0.21243504 0.75299640 0.96919215
0.03948320 0.74440167 0.90306595
0.40835759 0.03885959 0.09899303
0.58159450 0.12521071 0.28206870
0.58966887 0.29328664 0.34248121
0.61698777 0.25654118 0.16227505
0.47183718 0.23772702 0.21623087
0.54170048 0.08809022 0.46888780
0.41005516 0.04438706 0.59798080
0.57738102 0.11993627 0.78127680
0.62593961 0.25553721 0.65158951
0.55738553 0.08776042 0.96488630
0.43446612 0.39495652 0.10156045
0.57936725 0.45833061 0.28117198
0.42163547 0.54020727 0.02749088
0.58620590 0.62133846 0.34438175
0.62428329 0.58761748 0.15639001
0.46348428 0.57848978 0.21496158
0.54143482 0.42068298 0.46884495
0.37615388 0.41143372 0.40587443
0.41564571 0.37985511 0.59266196
0.57932577 0.45800042 0.78010105
0.42059047 0.54138792 0.53110732
0.58721802 0.62545452 0.84554926
0.45792113 0.57948685 0.71846716
0.54129373 0.42042108 0.96923354
0.38107052 0.41330285 0.90612070
0.57710819 0.79367242 0.27707766
0.42125943 0.88185552 0.03320106
0.58743593 0.95903064 0.34453018
0.37331327 0.74688673 0.39921672
0.41279567 0.70463397 0.60249481
0.57688693 0.79598930 0.77464194
0.58733381 0.95798428 0.84380053
0.62483819 0.92064900 0.65680437
0.46293620 0.90893919 0.73039513
0.37043951 0.74132983 0.89777263
0.74699104 0.03754158 0.09165564
0.91085946 0.11177304 0.28090073
0.70479646 0.08030438 0.41105750
0.74620604 0.04198333 0.59546076
0.91302399 0.12441125 0.78215564
0.75376514 0.20899736 0.53118548
0.96078239 0.25588469 0.65256336
0.78774863 0.24722962 0.71900541
0.87871993 0.08750712 0.96807868
0.70304249 0.07965556 0.90898875
0.75414819 0.54181466 0.02985442
0.95643113 0.58840810 0.15493820
0.79207220 0.57964190 0.22083747
0.87173314 0.41844506 0.46696130
0.70709013 0.41259782 0.40456835
0.74614117 0.37449377 0.59415681
0.91325051 0.46210730 0.77278847
0.91974145 0.62677565 0.84759936
0.95969071 0.58829668 0.65063613
0.87209322 0.41996981 0.97826786
0.70921549 0.41204996 0.90570342
0.91249887 0.79197205 0.27975925
0.75360464 0.87586037 0.03120152
0.95910009 0.92105792 0.15541621
0.79156684 0.91278834 0.21928904
0.87436085 0.75369219 0.46925717
0.70895813 0.74636803 0.40716881
0.74714850 0.71876822 0.59293115
0.91111909 0.78746610 0.78148910
0.75624247 0.87091205 0.52531621
0.91971886 0.95944871 0.84471458
0.95833346 0.92137517 0.65263166
0.87303574 0.75279153 0.96316144
0.70865812 0.74820240 0.90674740
0.08747138 0.25250811 0.00155405
0.27680209 0.26706764 0.36694747
0.24444218 0.12847143 0.77219021
0.25610907 0.28752711 0.85343077
0.19928593 0.05928322 0.97448480
0.28376714 0.58813524 0.15939677
0.27022691 0.40588909 0.88861303
0.07055167 0.55219552 0.50826946
0.07527248 0.38445340 0.88768849
0.07763073 0.73563506 0.11232909
0.24437511 0.79150945 0.28316240
0.04272861 0.74873776 0.40358836
0.02778557 0.74041775 0.61651022
0.09783056 0.89683813 0.51333197
0.18036428 0.96885616 0.83716920
0.26127496 0.94270234 0.63981452
0.37933602 0.31422519 0.16185657
0.57238290 0.23133284 0.25401377
0.35730264 0.20817778 0.02347013
0.36959286 0.07727953 0.39864002
0.46631142 0.23342099 0.52267844
0.58614788 0.29531767 0.85648195
0.43036210 0.24723005 0.73846791
0.44008978 0.03329895 0.87278310
0.59533144 0.59178420 0.64223111
0.41908056 0.72822492 0.11639819
0.62523313 0.92017034 0.15642878
0.45764141 0.91322381 0.22437346
0.56910027 0.75437755 0.48606245
0.43510682 0.90029273 0.49706580
0.55194186 0.72059849 0.99347079
0.76199094 0.22545153 0.00636597
0.92571688 0.29089892 0.35052153
0.94505644 0.25496532 0.13083454
0.74839706 0.28380920 0.25136231
0.87501773 0.08855369 0.46716813
0.92325482 0.26880569 0.86071449
0.74562898 0.37500970 0.09811618
0.91595079 0.45793864 0.28101278
0.91970049 0.62463232 0.35030388
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