vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 01 15
20:50:53
No title
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1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 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
200
-5
2
400.00000000
T
F
0.00000000
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
80
140
80
160
280
160
F
0
-1
0
2
0.00000000
-0.02000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
16.00000000
2
0.00001000
0
1.11000000 0.73000000 0.32000000 0.77000000
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
3
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 1.00000000 12.01100000
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
13.50293501
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
200
1
3
4
0
-30.00000000
-30.00000000
-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
321
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
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
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
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
type
atomspertype
element
mass
valence
pseudopotential
193Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
52O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
68H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
8C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
15.46772000 0.00000000 0.00000000
0.00000000 28.46772000 0.00000000
0.00000000 0.00000000 16.40601000
7224.07022841
0.06465077 0.00000000 0.00000000
0.00000000 0.03512751 0.00000000
0.00000000 0.00000000 0.06095327
0.99589506 0.36805079 0.26982366
0.99589506 0.43596860 0.18649032
0.12089506 0.36805079 0.35315699
0.12089506 0.43596860 0.10315699
0.99717811 0.64060124 0.26696869
0.99770797 0.16239883 0.18702751
0.12208790 0.64207427 0.35012363
0.12270636 0.16240569 0.10247711
0.99597197 0.23194141 0.26886671
0.99537972 0.57141756 0.18613842
0.12099484 0.23201852 0.35379664
0.12062744 0.57177607 0.10183985
0.99589506 0.50388640 0.26982366
0.99589506 0.30013299 0.18649032
0.12089506 0.50388640 0.35315699
0.12089506 0.30013299 0.10315699
0.99589506 0.36805079 0.60315699
0.99589506 0.43596860 0.51982366
0.12089506 0.36805079 0.68649032
0.12089506 0.43596860 0.43649032
0.99982123 0.64151676 0.60250400
0.99797973 0.16247854 0.52025920
0.12373520 0.64105832 0.68814694
0.12296176 0.16251856 0.43571482
0.99593174 0.23193625 0.60225220
0.49583026 0.57293067 0.52099032
0.12091586 0.23196157 0.68724299
0.12144799 0.57308146 0.43494705
0.99589506 0.50388640 0.60315699
0.99589506 0.30013299 0.51982366
0.12089506 0.50388640 0.68649032
0.12089506 0.30013299 0.43649032
0.99589506 0.36805079 0.93649032
0.99589506 0.43596860 0.85315699
0.12089506 0.36805079 0.01982366
0.12089506 0.43596860 0.76982366
0.99778648 0.64125805 0.93573585
0.99792539 0.16249633 0.85365090
0.12258861 0.64135198 0.02036145
0.12295591 0.16247119 0.76912071
0.99595901 0.23194622 0.93569234
0.49707912 0.57172714 0.85486191
0.12093761 0.23195781 0.02065549
0.12136119 0.57170713 0.76955528
0.99589506 0.50388640 0.93649032
0.99589506 0.30013299 0.85315699
0.12089506 0.50388640 0.01982366
0.12089506 0.30013299 0.76982366
0.24589506 0.36805079 0.26982366
0.24589506 0.43596860 0.18649032
0.37089506 0.36805079 0.35315699
0.37089506 0.43596860 0.10315699
0.24719981 0.64056777 0.26644110
0.24770535 0.16240335 0.18702180
0.37082933 0.64138193 0.35210473
0.37270553 0.16240811 0.10247464
0.24598548 0.23194093 0.26887193
0.24584662 0.57135683 0.18585916
0.37099723 0.23201782 0.35380006
0.37120844 0.57180340 0.10208885
0.24589506 0.50388640 0.26982366
0.24589506 0.30013299 0.18649032
0.37089506 0.50388640 0.35315699
0.37089506 0.30013299 0.10315699
0.24589506 0.36805079 0.60315699
0.24589506 0.43596860 0.51982366
0.37089506 0.36805079 0.68649032
0.37089506 0.43596860 0.43649032
0.25030160 0.64170086 0.60615678
0.24798934 0.16251099 0.52027249
0.37391366 0.63967159 0.69132520
0.37295727 0.16252341 0.43570672
0.24593978 0.23195342 0.60230838
0.24617168 0.57301466 0.52088385
0.37096132 0.23195166 0.68724973
0.37101636 0.57234977 0.43548370
0.24589506 0.50388640 0.60315699
0.24589506 0.30013299 0.51982366
0.37089506 0.50388640 0.68649032
0.37089506 0.30013299 0.43649032
0.24589506 0.36805079 0.93649032
0.24589506 0.43596860 0.85315699
0.37089506 0.36805079 0.01982366
0.37089506 0.43596860 0.76982366
0.24786809 0.64125563 0.93650994
0.24793452 0.16251450 0.85366400
0.37323096 0.64135504 0.02052736
0.37295551 0.16245155 0.76910404
0.24595826 0.23195378 0.93574138
0.24609210 0.57180977 0.85458499
0.37096042 0.23195967 0.02065477
0.37194467 0.57073130 0.77143240
0.24589506 0.50388640 0.93649032
0.24589506 0.30013299 0.85315699
0.37089506 0.50388640 0.01982366
0.37089506 0.30013299 0.76982366
0.49589506 0.36805079 0.26982366
0.49589506 0.43596860 0.18649032
0.62089506 0.36805079 0.35315699
0.62089506 0.43596860 0.10315699
0.49713993 0.64160046 0.26921886
0.49770923 0.16240813 0.18700632
0.62304732 0.64105181 0.35242333
0.62271287 0.16240596 0.10247110
0.49597197 0.23194141 0.26886671
0.49593623 0.57201818 0.18738746
0.62099484 0.23201852 0.35379664
0.62098489 0.57185114 0.10252714
0.49589506 0.50388640 0.26982366
0.49589506 0.30013299 0.18649032
0.62089506 0.50388640 0.35315699
0.62089506 0.30013299 0.10315699
0.49589506 0.36805079 0.60315699
0.49589506 0.43596860 0.51982366
0.62089506 0.36805079 0.68649032
0.62089506 0.43596860 0.43649032
0.49732951 0.64208329 0.60537922
0.49798900 0.16249144 0.52024973
0.62383404 0.64113615 0.68764286
0.62297575 0.16253358 0.43572116
0.49593174 0.23193625 0.60225220
0.99666993 0.57210419 0.52036966
0.62091586 0.23196157 0.68724299
0.62077478 0.57216270 0.43585722
0.49589506 0.50388640 0.60315699
0.49589506 0.30013299 0.51982366
0.62089506 0.50388640 0.68649032
0.62089506 0.30013299 0.43649032
0.49589506 0.36805079 0.93649032
0.49589506 0.43596860 0.85315699
0.62089506 0.36805079 0.01982366
0.62089506 0.43596860 0.76982366
0.49853412 0.64123007 0.93652580
0.49792505 0.16250332 0.85364202
0.62332082 0.64126831 0.02078217
0.62295970 0.16246446 0.76911535
0.49595901 0.23194622 0.93569234
0.99611638 0.57183195 0.85393299
0.62093761 0.23195781 0.02065549
0.62148224 0.57171940 0.76928748
0.49589506 0.50388640 0.93649032
0.49589506 0.30013299 0.85315699
0.62089506 0.50388640 0.01982366
0.62089506 0.30013299 0.76982366
0.74589506 0.36805079 0.26982366
0.74589506 0.43596860 0.18649032
0.87089506 0.36805079 0.35315699
0.87089506 0.43596860 0.10315699
0.74822901 0.64093145 0.26859494
0.74771283 0.16240634 0.18701174
0.87339618 0.64114166 0.35306854
0.87271734 0.16240511 0.10247143
0.74598548 0.23194093 0.26887193
0.74626600 0.57167822 0.18674687
0.87099723 0.23201782 0.35380006
0.87078727 0.57174016 0.10169691
0.74589506 0.50388640 0.26982366
0.74589506 0.30013299 0.18649032
0.87089506 0.50388640 0.35315699
0.87089506 0.30013299 0.10315699
0.74589506 0.36805079 0.60315699
0.74589506 0.43596860 0.51982366
0.87089506 0.36805079 0.68649032
0.87089506 0.43596860 0.43649032
0.74868523 0.64116576 0.60277900
0.74799514 0.16249772 0.52029164
0.87415585 0.64145923 0.68667145
0.87295353 0.16251342 0.43570755
0.74593978 0.23195342 0.60230838
0.74618233 0.57191494 0.52046564
0.87096132 0.23195166 0.68724973
0.87130405 0.57197146 0.43571200
0.74589506 0.50388640 0.60315699
0.74589506 0.30013299 0.51982366
0.87089506 0.50388640 0.68649032
0.87089506 0.30013299 0.43649032
0.74589506 0.36805079 0.93649032
0.74589506 0.43596860 0.85315699
0.87089506 0.36805079 0.01982366
0.87089506 0.43596860 0.76982366
0.74802090 0.64125001 0.93573990
0.74793093 0.16251188 0.85367057
0.87275931 0.64123657 0.02006270
0.87295141 0.16244831 0.76911545
0.74595826 0.23195378 0.93574138
0.74645542 0.57185666 0.85382067
0.87096042 0.23195967 0.02065477
0.87143077 0.57202428 0.76875519
0.74589506 0.50388640 0.93649032
0.74589506 0.30013299 0.85315699
0.87089506 0.50388640 0.01982366
0.87089506 0.30013299 0.76982366
0.40392199 0.79129441 0.57343102
0.00294998 0.11663808 0.25282769
0.12794233 0.11665716 0.03664564
0.00312956 0.11667330 0.58600740
0.12800366 0.11675965 0.36988126
0.00300595 0.11669555 0.91940671
0.12811278 0.11671280 0.70330402
0.25295150 0.11663509 0.25280827
0.37793049 0.11665750 0.03664391
0.25314310 0.11674259 0.58607001
0.37799343 0.11677291 0.36985686
0.25299107 0.11670590 0.91941410
0.37812990 0.11666914 0.70334289
0.00200442 0.68647469 0.20125161
0.12556546 0.69097695 0.40512935
0.00756134 0.68740996 0.53786063
0.12783259 0.68690221 0.75420217
0.00268900 0.68713564 0.87010735
0.12707976 0.68730093 0.08561635
0.25342863 0.68649669 0.20071266
0.37172507 0.68763851 0.41548047
0.25759661 0.68749417 0.54263844
0.37900154 0.68541468 0.75754502
0.25248094 0.68719063 0.87086056
0.37831235 0.68715267 0.08609947
0.50294868 0.11665304 0.25282585
0.62792593 0.11665095 0.03665293
0.50315750 0.11670974 0.58602964
0.62799548 0.11678022 0.36986763
0.50298908 0.11671009 0.91941991
0.62813045 0.11668793 0.70333339
0.75294265 0.11664496 0.25281722
0.87794226 0.11665843 0.03664078
0.75312453 0.11667403 0.58600539
0.87796901 0.11673596 0.36990554
0.75298965 0.11670268 0.91941280
0.87810450 0.11666628 0.70334154
0.50308093 0.68733396 0.20322581
0.63230902 0.68679568 0.41725452
0.49742832 0.68976118 0.54499240
0.62920971 0.68664927 0.75419984
0.50408731 0.68697800 0.87079414
0.62820115 0.68712943 0.08639828
0.75314810 0.68695839 0.20317599
0.87993544 0.68679406 0.41899348
0.75315658 0.68681407 0.53672421
0.87848121 0.68723062 0.75270222
0.75352387 0.68707864 0.87016315
0.87708163 0.68722161 0.08535110
0.32464839 0.78103472 0.54030249
0.44821901 0.77669742 0.64655274
0.46952163 0.80972259 0.50248356
0.27525796 0.82646988 0.61914284
0.45398279 0.11412831 0.29263050
0.07899638 0.11411478 0.99683990
0.45418379 0.11415079 0.62578581
0.07899488 0.11421404 0.33013647
0.45400834 0.11417615 0.95917921
0.07916191 0.11418785 0.66350495
0.20399011 0.11409633 0.29261050
0.32898697 0.11412431 0.99683219
0.20417354 0.11420640 0.62584015
0.32898222 0.11422369 0.33011399
0.20400942 0.11416807 0.95917310
0.32919372 0.11415255 0.66352778
0.45418739 0.68980597 0.16329508
0.09118026 0.69210434 0.45590289
0.07865407 0.68918693 0.79391003
0.45495708 0.68879860 0.83065424
0.07815695 0.68953531 0.12572654
0.20395245 0.68957072 0.16158313
0.32443309 0.68863848 0.45690350
0.32937275 0.68811590 0.79674676
0.20361742 0.68938010 0.83077085
0.32916630 0.68937099 0.12609166
0.16409430 0.81951151 0.67986051
0.20335607 0.90370506 0.68093688
0.95398307 0.11409229 0.29261751
0.57898993 0.11412089 0.99683279
0.95416598 0.11413860 0.62577809
0.57899198 0.11425244 0.33011013
0.95402262 0.11414492 0.95915789
0.57918730 0.11417798 0.66352549
0.70398457 0.11412902 0.29262876
0.82899839 0.11411515 0.99683345
0.70417804 0.11415651 0.62580166
0.82898322 0.11420821 0.33013337
0.70401213 0.11415478 0.95917044
0.82916384 0.11414749 0.66353555
0.95289277 0.68924640 0.16165992
0.58645079 0.69831388 0.44665626
0.96056427 0.68995597 0.49632788
0.58021801 0.68894665 0.79403792
0.95385506 0.68957286 0.83009626
0.57920773 0.68957799 0.12622226
0.70407733 0.68946740 0.16348306
0.83158960 0.68930804 0.45924730
0.39599207 0.72486788 0.53578682
0.82949635 0.68950076 0.79250008
0.70474125 0.68933274 0.82996988
0.82834245 0.68955426 0.12547550
0.54282031 0.78918193 0.68163438
0.49682794 0.82588935 0.65589048
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