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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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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0.38954024 0.12357005 0.36798677
0.36804807 0.41390446 0.14396002
0.27760365 0.16567938 0.15039441
0.48149040 0.37153355 0.36206772
0.50650438 0.16413412 0.14477520
0.25138186 0.37204257 0.36611644
0.17321354 0.11433154 0.86318230
0.59098382 0.42305075 0.63623670
0.38969217 0.12414092 0.86845204
0.36813482 0.41394609 0.64456951
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0.48347485 0.37223416 0.86195496
0.50598639 0.16537322 0.64542364
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0.58230475 0.92009872 0.65028359
0.38911985 0.62118086 0.86956581
0.36702661 0.91520131 0.64556445
0.27764992 0.66567446 0.65089919
0.47822269 0.87038694 0.86415601
0.50532759 0.65896930 0.64887798
0.25098460 0.87210415 0.86623212
0.22523643 0.18086144 0.48165541
0.53608871 0.34776226 0.02696026
0.45815401 0.18576552 0.47004202
0.29826506 0.35292102 0.04243569
0.34276268 0.10318462 0.04217927
0.41496309 0.43536058 0.47211139
0.57804074 0.09201830 0.05703071
0.17616532 0.43600348 0.45134147
0.32393694 0.25974270 0.28568056
0.43231113 0.27764662 0.22762911
0.54780872 0.26638042 0.27099359
0.20780692 0.26889265 0.23904765
0.21588926 0.03143625 0.23326459
0.54466525 0.50397527 0.28338625
0.43583979 0.02846110 0.22854765
0.32084183 0.50786112 0.28506625
0.22522564 0.18079604 0.98152260
0.53510568 0.34920305 0.52549577
0.45892240 0.18575213 0.96915555
0.29843902 0.35291204 0.54270332
0.34253999 0.10280449 0.54191420
0.41547737 0.43525215 0.97174008
0.57682241 0.09292229 0.55590211
0.17608057 0.43601543 0.95112766
0.32413637 0.25989990 0.78570011
0.43301706 0.27827776 0.72877202
0.55009499 0.26903380 0.76634500
0.20786233 0.26892119 0.73893724
0.21597508 0.03143834 0.73319066
0.54687095 0.50297774 0.77718214
0.43583830 0.02881694 0.72874071
0.32096684 0.50786215 0.78527407
0.22490507 0.68078735 0.48235358
0.53004927 0.85183730 0.03407643
0.45638769 0.68496371 0.47266269
0.29781471 0.85289822 0.04294781
0.34259586 0.60143525 0.04276473
0.41352034 0.93663479 0.47185395
0.57663242 0.60043737 0.05814554
0.17574420 0.93674204 0.45115565
0.32303160 0.75955659 0.28682925
0.43059765 0.77695114 0.22964781
0.54687094 0.76500859 0.27632483
0.20729722 0.76845351 0.23947097
0.21616842 0.53129343 0.23379512
0.54078747 0.00340717 0.28083094
0.43737025 0.52781355 0.22944665
0.32027257 0.00851737 0.28513379
0.22490026 0.68080457 0.98233067
0.52983749 0.85165216 0.53409680
0.45703072 0.68439064 0.97186974
0.29780694 0.85284601 0.54291512
0.34261529 0.60119224 0.54296086
0.41353572 0.93663663 0.97189636
0.57493763 0.60125898 0.55195990
0.17572241 0.93676680 0.95098674
0.32308581 0.75968298 0.78681352
0.43076253 0.77709190 0.72983916
0.54703284 0.76535282 0.77601955
0.20731576 0.76852215 0.73947388
0.21625669 0.53136082 0.73379250
0.54083471 0.00444825 0.78112009
0.43777754 0.52797518 0.73038174
0.32035147 0.00879104 0.78534835
0.67453448 0.39182526 0.16090336
0.67897432 0.40152456 0.58447570
0.81716913 0.41676705 0.59734440
0.82271236 0.37487825 0.39243489
0.79039745 0.31649452 0.76533452
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0.80218847 0.61141321 0.70755710
0.84641757 0.64917905 0.56590386
0.77042600 0.64305500 0.54872433
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0.82868264 0.17190251 0.45569717
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0.87430581 0.22896886 0.32087309
0.70771820 0.34803154 0.13020144
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