vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 05 22
22:57:56
No title
0
Normal
Normal (blocked Davidson)
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1
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95
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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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0.37384062 0.41321010 0.15508110
0.28327831 0.16518093 0.16053817
0.48712080 0.37068373 0.37480529
0.51227941 0.16341732 0.15434404
0.25714089 0.37147790 0.37657765
0.17885707 0.11358342 0.87372397
0.59674343 0.42379944 0.65639590
0.39520216 0.12298687 0.87806426
0.37382073 0.41326303 0.65566413
0.28336431 0.16515489 0.66050973
0.48838453 0.37077742 0.87425111
0.51222294 0.16397656 0.65511933
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0.25670406 0.87143510 0.37660181
0.17880815 0.61319084 0.87438653
0.58868384 0.91877622 0.66109475
0.39475865 0.62077142 0.87938246
0.37289428 0.91450801 0.65569829
0.28330745 0.66505881 0.66105366
0.48421072 0.87004062 0.87420783
0.51085447 0.65922167 0.65926728
0.25676683 0.87146093 0.87653855
0.23082094 0.18049314 0.49207912
0.54184863 0.34546410 0.03828842
0.46363464 0.18436476 0.48097447
0.30413227 0.35219946 0.05259529
0.34835781 0.10233933 0.05218398
0.42053975 0.43478633 0.48315393
0.58314443 0.09039404 0.06640349
0.18223882 0.43571115 0.46257207
0.32952404 0.25914604 0.29583640
0.43768656 0.27678096 0.23896694
0.55241999 0.26710551 0.28136537
0.21351196 0.26825736 0.24960201
0.22157569 0.03082633 0.24392737
0.54881911 0.50562910 0.29535634
0.44167249 0.02760379 0.23886209
0.32641090 0.50726388 0.29531621
0.23084034 0.18040228 0.99194984
0.54195889 0.34708840 0.53819067
0.46401917 0.18406940 0.97983611
0.30424883 0.35217105 0.55279665
0.34824118 0.10216910 0.55200532
0.42087452 0.43453264 0.98250673
0.58267711 0.09113279 0.56605593
0.18221139 0.43568115 0.96237838
0.32975151 0.25920199 0.79579739
0.43832696 0.27725643 0.73894245
0.55454949 0.26782332 0.77908005
0.21357691 0.26824948 0.74953221
0.22162682 0.03081145 0.74382995
0.55098741 0.50388599 0.79213464
0.44163039 0.02782316 0.73895789
0.32656819 0.50736067 0.79535054
0.23055041 0.68040607 0.49266547
0.53534140 0.85218793 0.04522047
0.46216153 0.68445451 0.48261037
0.30364387 0.85216255 0.05303360
0.34825402 0.60092649 0.05275213
0.41939915 0.93596423 0.48235255
0.58011017 0.60106509 0.06834604
0.18194060 0.93633167 0.46237893
0.32891073 0.75893081 0.29668950
0.43644137 0.77663226 0.24023471
0.55263844 0.76538753 0.28747194
0.21310849 0.76782761 0.24998084
0.22177587 0.53067791 0.24442338
0.54697183 0.00338404 0.29120224
0.44214890 0.52698598 0.23998721
0.32602853 0.00794728 0.29513790
0.23057262 0.68035101 0.99263867
0.53566048 0.85136672 0.54503319
0.46229928 0.68450215 0.98211961
0.30368708 0.85213111 0.55297450
0.34821523 0.60078878 0.55300105
0.41935710 0.93576251 0.98226425
0.58046461 0.59951850 0.56526286
0.18193584 0.93630383 0.96220755
0.32896448 0.75900972 0.79667096
0.43657351 0.77662346 0.73992514
0.55287181 0.76504319 0.78682929
0.21312472 0.76787198 0.74996379
0.22186884 0.53074130 0.74441022
0.54686682 0.00358121 0.79116649
0.44308153 0.52723781 0.74043161
0.32605073 0.00802510 0.79519013
0.67772370 0.39610752 0.18290019
0.68429602 0.40623640 0.65166287
0.75246577 0.43135254 0.66232695
0.80171788 0.34259198 0.19554972
0.77985318 0.36459059 0.83310019
0.80144602 0.35176996 0.55165420
0.76839309 0.60936503 0.62339155
0.83705234 0.45747205 0.18204249
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0.75316982 0.65901653 0.70334041
0.81444801 0.62820772 0.61008610
0.74666623 0.65179994 0.53140426
0.87849938 0.44728091 0.13232476
0.81403668 0.53775982 0.12375906
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0.83919043 0.22576453 0.36024526
0.80495560 0.14234124 0.24520195
0.87332148 0.21282860 0.20692585
0.78646843 0.33219926 0.10554762
0.71528774 0.37662293 0.22342979
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