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)
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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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0.58827892 0.42139496 0.15500161
0.39050237 0.12317857 0.37000148
0.36910691 0.41389838 0.14590057
0.27864925 0.16559948 0.15222427
0.48244454 0.37048095 0.36703796
0.50736454 0.16422006 0.14700886
0.25233969 0.37196944 0.36808624
0.17419704 0.11419612 0.86509957
0.59632956 0.42599773 0.64238407
0.39086274 0.12383689 0.87025882
0.36894740 0.41379324 0.64659196
0.27870519 0.16562664 0.65233370
0.48422692 0.37212699 0.86351346
0.50794978 0.16555772 0.64697501
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0.25191745 0.87196474 0.36821734
0.17416434 0.61377485 0.86578688
0.58346575 0.91954656 0.65240016
0.39019845 0.62121867 0.87128612
0.36806418 0.91509528 0.64734732
0.27866542 0.66562436 0.65274389
0.47919026 0.87041644 0.86546564
0.50676254 0.65832046 0.64993400
0.25197955 0.87200176 0.86816273
0.22623087 0.18074800 0.48366340
0.53781727 0.34996103 0.02998602
0.45964883 0.18614601 0.47237366
0.29938790 0.35282056 0.04444931
0.34390915 0.10303504 0.04403474
0.41617480 0.43480288 0.47406211
0.57948146 0.09334022 0.05992255
0.17724927 0.43590678 0.45318195
0.32517304 0.25963049 0.28752362
0.43392141 0.27782719 0.23014368
0.54980283 0.26691438 0.27316793
0.20892712 0.26876263 0.24104612
0.21695183 0.03138184 0.23518803
0.54490521 0.50323277 0.28407134
0.43685688 0.02851723 0.23018788
0.32192020 0.50769225 0.28692174
0.22622625 0.18068721 0.98355867
0.53946039 0.35147133 0.53081685
0.46031851 0.18618721 0.97103699
0.29945577 0.35278346 0.54470304
0.34363563 0.10268612 0.54375896
0.41666779 0.43506127 0.97360821
0.57824433 0.09235789 0.55761179
0.17718171 0.43589997 0.95302166
0.32527819 0.25974429 0.78762897
0.43421157 0.27832366 0.73036814
0.55212290 0.27017676 0.76852183
0.20897987 0.26876233 0.74099501
0.21700533 0.03135850 0.73508080
0.54831802 0.50153937 0.77786916
0.43693605 0.02875377 0.73037850
0.32205945 0.50778222 0.78720341
0.22590876 0.68065126 0.48433546
0.53113390 0.85155386 0.03539420
0.45768694 0.68435863 0.47441693
0.29885039 0.85275027 0.04488987
0.34375376 0.60123161 0.04463622
0.41451776 0.93638533 0.47341663
0.57923085 0.59673088 0.06044459
0.17687302 0.93663846 0.45301838
0.32428032 0.75942065 0.28857950
0.43200613 0.77651873 0.23088220
0.54798527 0.76451771 0.27751054
0.20842220 0.76828535 0.24149135
0.21722001 0.53122940 0.23575467
0.54152329 0.00352759 0.28259616
0.43866958 0.52749603 0.23181231
0.32135475 0.00846962 0.28700127
0.22589251 0.68065806 0.98433822
0.53103442 0.85104593 0.53578357
0.45814423 0.68426672 0.97395998
0.29886554 0.85269738 0.54486613
0.34367137 0.60096200 0.54481373
0.41464041 0.93645108 0.97354558
0.57842655 0.59642293 0.55527279
0.17683787 0.93667373 0.95284522
0.32423611 0.75952262 0.78870279
0.43193573 0.77666694 0.73129241
0.54792335 0.76489161 0.77742127
0.20840765 0.76836318 0.74146506
0.21731948 0.53127777 0.73577388
0.54188024 0.00448795 0.78275464
0.43910702 0.52790960 0.73205565
0.32141020 0.00867914 0.78724922
0.68456338 0.38874499 0.22235988
0.70962171 0.41202779 0.61077311
0.77866998 0.42282221 0.63549933
0.81503395 0.36678452 0.33300551
0.78812295 0.32232938 0.80477115
0.86480153 0.36671686 0.58795404
0.79721538 0.60366615 0.61426106
0.84885864 0.46451840 0.25581041
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0.89129576 0.39889945 0.66778880
0.79139522 0.63680268 0.71088515
0.84044165 0.63596185 0.57706021
0.76543340 0.65503224 0.54516728
0.88889123 0.43266658 0.21371316
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0.87570580 0.22298531 0.29277826
0.70989728 0.35775175 0.16557765
0.70477124 0.38240930 0.30626561
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