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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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
0.00000000 0.09453511 -0.01535317
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0.17736691 0.11384917 0.37133532
0.59351467 0.42315572 0.16247523
0.39380888 0.12307351 0.37524549
0.37256433 0.41336376 0.15226456
0.28188653 0.16530843 0.15794882
0.48591127 0.37095385 0.37313872
0.51095116 0.16387029 0.15183002
0.25570111 0.37167197 0.37396604
0.17737302 0.11380088 0.87112556
0.59887498 0.42517547 0.65210569
0.39400769 0.12334470 0.87546760
0.37241806 0.41339086 0.65304330
0.28198147 0.16523856 0.65790946
0.48769860 0.37125124 0.87114751
0.51125867 0.16463691 0.65277879
0.25560198 0.37167635 0.87398716
0.17729216 0.61322450 0.37195803
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0.48274255 0.86996919 0.37181969
0.50911262 0.66046988 0.15647258
0.25521754 0.87165100 0.37401782
0.17732904 0.61336707 0.87181034
0.58715206 0.91894249 0.65838546
0.39348369 0.62095225 0.87660868
0.37150292 0.91461862 0.65307817
0.28192531 0.66520402 0.65842667
0.48267352 0.87000216 0.87125041
0.51036981 0.65791157 0.65583064
0.25528377 0.87169557 0.87391061
0.22934353 0.18066995 0.48962120
0.54094410 0.34568172 0.03545544
0.46264489 0.18518123 0.47878979
0.30274842 0.35235608 0.04999874
0.34699328 0.10256203 0.04950040
0.41925166 0.43485654 0.48073436
0.58177953 0.09065407 0.06397707
0.18076200 0.43578604 0.45974663
0.32823431 0.25930228 0.29313390
0.43648970 0.27716114 0.23666952
0.55096820 0.26720368 0.27952048
0.21216670 0.26843074 0.24709675
0.22013937 0.03104822 0.24127885
0.54747505 0.50581701 0.29357934
0.44020011 0.02795265 0.23599880
0.32506931 0.50737741 0.29268630
0.22934453 0.18058981 0.98948487
0.54218342 0.34907929 0.53662387
0.46301020 0.18472991 0.97668279
0.30289820 0.35232133 0.55031117
0.34687457 0.10237990 0.54928006
0.41977539 0.43462151 0.97956058
0.58123631 0.09127132 0.56335301
0.18073394 0.43578130 0.95955301
0.32855410 0.25936876 0.79303684
0.43749693 0.27782030 0.73624428
0.55474795 0.26856036 0.77512213
0.21223493 0.26840658 0.74702207
0.22017337 0.03102774 0.74116106
0.55119715 0.50237671 0.78764484
0.44021446 0.02819955 0.73615749
0.32527678 0.50747343 0.79267825
0.22904280 0.68054312 0.49024321
0.53396455 0.85214684 0.04229878
0.46097792 0.68407219 0.48015489
0.30218342 0.85230674 0.05046509
0.34688833 0.60097074 0.05007136
0.41797747 0.93625837 0.47946193
0.57918504 0.60075299 0.06638922
0.18043104 0.93651170 0.45955674
0.32751863 0.75907758 0.29405435
0.43500948 0.77672760 0.23758253
0.55115570 0.76539231 0.28468990
0.21171090 0.76793558 0.24750355
0.22037374 0.53084412 0.24181681
0.54542087 0.00349141 0.28868612
0.44097774 0.52701139 0.23748680
0.32461990 0.00820250 0.29256225
0.22903833 0.68050724 0.99022835
0.53444916 0.85060880 0.54210574
0.46093035 0.68454598 0.97945858
0.30224344 0.85226630 0.55039605
0.34687988 0.60074710 0.55043922
0.41788212 0.93598834 0.97940105
0.58093617 0.59860677 0.56241246
0.18042907 0.93650126 0.95939054
0.32757552 0.75916063 0.79403036
0.43519871 0.77659096 0.73698273
0.55132338 0.76456531 0.78380762
0.21173019 0.76798797 0.74747339
0.22048021 0.53092601 0.74180122
0.54538047 0.00379869 0.78869805
0.44239257 0.52748042 0.73810666
0.32461823 0.00823570 0.79255028
0.67694479 0.39516227 0.18865704
0.68902337 0.41072405 0.64045521
0.75819127 0.43001985 0.65868067
0.80368808 0.34660990 0.21950017
0.78237840 0.35354643 0.82912481
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0.77607245 0.60794835 0.62209686
0.83970376 0.45928837 0.19899331
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0.82207992 0.62460443 0.60212252
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0.87380698 0.21200644 0.22983901
0.78031708 0.33944209 0.13788160
0.70668152 0.38264802 0.25459647
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