vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 05 22
22:57:54
No title
0
Normal
Normal (blocked Davidson)
F
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122
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No title
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122
6
ion
element
atomtype
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 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
Si 3
N 4
C 5
C 5
C 5
C 5
C 5
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
type
atomspertype
element
mass
valence
pseudopotential
32Zr 91.22400000 12.00000000 PAW_PBE Zr_sv 04Jan2005
66O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
1N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
5C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
17H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
23.46002000 0.00000000 0.00000000
0.00000000 10.57808000 0.00000000
0.00000000 1.64321125 10.11785387
2510.86653197
0.04262571 0.00000000 0.00000000
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0.59133227 0.41979955 0.15220876
0.39039013 0.12331354 0.36960893
0.36895029 0.41387718 0.14561290
0.27853049 0.16556728 0.15196986
0.48249175 0.37143419 0.36372759
0.50744765 0.16466805 0.14634423
0.25227583 0.37191882 0.36778865
0.17416444 0.11424956 0.86484197
0.59263280 0.42457134 0.63882687
0.39062035 0.12397267 0.87003270
0.36892666 0.41386787 0.64619228
0.27858520 0.16565433 0.65205684
0.48419673 0.37186084 0.86446228
0.50720616 0.16493532 0.64723674
0.25222394 0.37194020 0.86776069
0.17410105 0.61373171 0.36565261
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0.25180594 0.87192349 0.36788830
0.17413822 0.61384718 0.86555535
0.58305835 0.91976114 0.65201221
0.39002574 0.62111530 0.87108674
0.36786668 0.91515688 0.64702525
0.27855918 0.66553826 0.65249711
0.47906848 0.87039603 0.86563077
0.50608275 0.65925940 0.65029848
0.25187745 0.87195975 0.86788112
0.22610171 0.18070699 0.48339258
0.53757404 0.34870084 0.02927568
0.45931660 0.18599984 0.47182619
0.29917252 0.35284616 0.04413294
0.34371271 0.10310757 0.04380647
0.41602270 0.43501305 0.47367602
0.57909201 0.09229459 0.05890783
0.17691007 0.43585037 0.45283726
0.32489596 0.25965935 0.28731561
0.43344779 0.27773605 0.22949079
0.54911593 0.26640790 0.27270579
0.20871557 0.26879937 0.24070842
0.21681150 0.03132820 0.23490260
0.54553553 0.50314927 0.28431699
0.43668939 0.02844464 0.22998878
0.32172201 0.50772428 0.28668207
0.22611017 0.18063588 0.98329259
0.53768066 0.35046082 0.52895856
0.45988624 0.18585125 0.97081311
0.29928569 0.35280145 0.54437533
0.34344977 0.10271013 0.54351611
0.41633460 0.43514642 0.97340467
0.57795862 0.09273837 0.55746957
0.17684562 0.43583220 0.95264311
0.32502130 0.25979941 0.78739668
0.43391181 0.27817618 0.73016250
0.55130165 0.26994639 0.76814842
0.20874492 0.26879988 0.74064330
0.21688441 0.03131443 0.73482591
0.54765002 0.50246169 0.77841295
0.43676767 0.02877972 0.73011358
0.32183989 0.50776168 0.78694180
0.22578714 0.68063149 0.48409386
0.53092722 0.85158356 0.03537501
0.45734042 0.68478136 0.47417078
0.29868393 0.85277960 0.04458328
0.34355316 0.60130957 0.04441007
0.41434163 0.93647448 0.47326986
0.57829886 0.59877074 0.06001830
0.17652652 0.93659414 0.45265230
0.32398199 0.75944426 0.28841543
0.43158986 0.77675727 0.23085962
0.54776110 0.76469387 0.27760395
0.20820210 0.76833266 0.24115985
0.21708699 0.53117075 0.23547927
0.54152705 0.00343844 0.28239814
0.43830352 0.52758673 0.23128993
0.32116272 0.00842128 0.28674713
0.22579481 0.68064337 0.98410481
0.53063732 0.85152396 0.53562582
0.45793901 0.68425692 0.97336681
0.29867939 0.85273444 0.54457436
0.34350767 0.60104978 0.54455987
0.41445469 0.93653695 0.97331539
0.57689133 0.59823642 0.55450412
0.17649825 0.93658049 0.95246763
0.32399476 0.75956882 0.78845803
0.43170073 0.77689889 0.73117820
0.54788412 0.76513900 0.77741762
0.20819025 0.76839394 0.74116135
0.21716895 0.53123568 0.73548753
0.54165222 0.00446512 0.78254005
0.43875538 0.52791167 0.73176868
0.32124198 0.00867776 0.78699556
0.67809772 0.39150259 0.17876847
0.69758400 0.40168425 0.55616758
0.79714790 0.42283076 0.62928965
0.81763834 0.36861248 0.34765870
0.78784213 0.32180925 0.79737488
0.87351300 0.36775370 0.59218748
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0.87516148 0.22417554 0.29681790
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