vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 10 27
18:04:54
No title
0
Normal
Normal (blocked Davidson)
F
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O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
O 1
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 3
N 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
type
atomspertype
element
mass
valence
pseudopotential
30O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
140C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
10N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
80H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
15.03636508 -0.04040589 -0.09870716
-0.07163535 14.68454990 -0.06224372
-0.08508084 -0.08004072 15.02625120
3317.58761702
0.06650879 0.00032605 0.00037832
0.00018539 0.06810123 0.00036381
0.00043766 0.00028424 0.06655419
0.49208441 0.17461394 0.20842212
0.46477623 0.86312029 0.17157286
0.22639068 0.91357154 0.44085971
0.11477989 0.99130000 0.85511582
0.38133026 0.08514620 0.73286887
0.34895376 0.27854110 0.10229549
0.21098474 0.41692129 0.49426787
0.46951934 0.30006271 0.37802809
0.53431448 0.22584863 0.72266433
0.69809361 0.31886562 0.11577367
0.48275817 0.49367513 0.97674027
0.50820195 0.58617095 0.39834045
0.47718057 0.78090679 0.37644918
0.53191495 0.96902547 0.62014341
0.83750449 0.03058740 0.44777873
0.17989602 0.03738130 0.18570725
0.03636569 0.77262392 0.27393176
0.32970040 0.69128091 0.97557684
0.26521811 0.53487216 0.71502662
0.02214438 0.60352041 0.53734010
0.81095865 0.64260771 0.04763332
0.66360295 0.05376367 0.10770670
0.96217294 0.97828701 0.09521698
0.94011361 0.35526694 0.28433025
0.21913142 0.46736604 0.00630166
0.10368303 0.38157528 0.73154441
0.79727683 0.49049278 0.89966142
0.66115553 0.90708452 0.82004854
0.95709868 0.82695773 0.82615941
0.90743852 0.24434528 0.74257874
0.46329935 0.09749268 0.21892272
0.45107434 0.94000741 0.20106439
0.38723475 0.96936422 0.27148873
0.33204274 0.91789822 0.32499867
0.28224644 0.96566360 0.38802250
0.21284705 0.93713569 0.52860620
0.13052740 0.91065658 0.56382892
0.11070870 0.92856855 0.65285646
0.17462877 0.97294617 0.70544938
0.17276877 0.00379147 0.79980799
0.30816635 0.04947269 0.73907348
0.25617303 0.99863674 0.66959528
0.27791830 0.98143757 0.58175503
0.28381471 0.06111181 0.39393880
0.33990869 0.11136773 0.33932147
0.39295227 0.06419557 0.27988995
0.27449419 0.10508606 0.89273115
0.21097178 0.16400876 0.92789166
0.23230768 0.22109894 0.99976142
0.35998833 0.10316446 0.93061558
0.38185816 0.16073009 0.00175057
0.31836474 0.22027418 0.03635048
0.29253848 0.32758910 0.15663057
0.31864191 0.41712098 0.17608570
0.26647403 0.47051493 0.23192420
0.21669089 0.28967195 0.19518979
0.16454256 0.34452116 0.25008638
0.18829833 0.43515178 0.26793820
0.28305645 0.37730737 0.49232407
0.41416662 0.32139365 0.43308026
0.41605841 0.30671890 0.53069753
0.48270559 0.26999396 0.58274197
0.46613103 0.26334318 0.67397644
0.55640396 0.25381737 0.80762501
0.61555036 0.19566370 0.85233706
0.64878274 0.21879644 0.93667173
0.61886120 0.29912322 0.97546150
0.64014327 0.34092661 0.06275674
0.53398305 0.43115526 0.99239643
0.55845362 0.35489949 0.93154686
0.52740739 0.33576010 0.84619983
0.38364161 0.28791220 0.70986570
0.31745396 0.32580503 0.65584383
0.33565053 0.33685646 0.56602630
0.56885207 0.46415063 0.15460207
0.58309397 0.41714887 0.23430762
0.56808030 0.46019291 0.31527160
0.53816499 0.55417679 0.15728479
0.52050339 0.59635244 0.23906593
0.53526468 0.54864207 0.31759820
0.56971524 0.60014930 0.46578844
0.53612094 0.60791779 0.55208976
0.59429588 0.62559799 0.62330445
0.66103724 0.60988115 0.45106605
0.71846536 0.62738256 0.52310524
0.68564666 0.63542884 0.60936083
0.51696891 0.83474560 0.42513096
0.54358095 0.92947592 0.54919017
0.62050401 0.93677240 0.48816079
0.69786564 0.98701490 0.49899820
0.76134192 0.98006724 0.43169022
0.91350320 0.01891525 0.39803124
0.96113647 0.09873578 0.37926972
0.03600590 0.09549756 0.32522438
0.06090131 0.01117708 0.29142263
0.12903975 0.98683043 0.22492909
0.05680490 0.85318074 0.26868584
0.01641221 0.93181528 0.31583698
0.94292431 0.93282781 0.37046940
0.74390593 0.92828020 0.35400979
0.66498203 0.87779690 0.34468304
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0.48568736 0.86712353 0.50770743
0.12343475 0.89046682 0.21438215
0.15195325 0.55486529 0.60963725
0.81908009 0.03988111 0.11104603
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0.32906223 0.84389762 0.32033482
0.08243463 0.87691034 0.51950316
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0.34199565 0.00294234 0.55579529
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