vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 05 19
09:00:10
No title
0
Normal
Normal (blocked Davidson)
F
1
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183
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No title
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120
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
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
type
atomspertype
element
mass
valence
pseudopotential
32Zr 91.22400000 12.00000000 PAW_PBE Zr_sv 04Jan2005
65O 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
16H 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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0.37620112 0.38096147 0.13538767
0.28645831 0.15673509 0.12482821
0.36767118 0.15406925 0.89479750
0.46979915 0.31362835 0.09933110
0.24199526 0.37153156 0.34254731
0.17111529 0.11564384 0.85057346
0.61767693 0.50913212 0.71681271
0.37486464 0.12808924 0.89481943
0.33087919 0.41713062 0.76947433
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0.56512009 0.50599599 0.94826996
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0.58313016 0.89705327 0.63613495
0.39836929 0.62965535 0.89014098
0.36457859 0.91267835 0.62753393
0.26676042 0.68676519 0.65088014
0.46957238 0.85263303 0.85090102
0.50029657 0.69024193 0.65913510
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0.22644789 0.18499012 0.47807984
0.58552496 0.25038175 0.84697459
0.43028237 0.78752848 0.66709916
0.29514505 0.36949631 0.02525387
0.31905724 0.04777304 0.03006017
0.31069779 0.54587037 0.60236806
0.65199725 0.22964887 0.08713028
0.17921462 0.44162404 0.43697431
0.30508980 0.25484770 0.28909986
0.37581930 0.12051739 0.33337729
0.79495194 0.22756940 0.39233146
0.20989359 0.26378124 0.23535503
0.21883261 0.03712951 0.22253014
0.66828041 0.12800700 0.78757153
0.44368089 0.03200236 0.22187479
0.33959353 0.51136282 0.27812377
0.23363864 0.17747096 0.97748553
0.58329622 0.36293360 0.56080716
0.46081644 0.15204580 0.92867921
0.30675086 0.36774332 0.53371682
0.34871482 0.12229641 0.52723481
0.40596562 0.42886047 0.94835910
0.56764975 0.12921795 0.54174344
0.17748026 0.44303970 0.93357453
0.32389463 0.26509251 0.77593245
0.44049572 0.28351420 0.66990551
0.55115656 0.26602869 0.73068785
0.21045166 0.26522490 0.73280247
0.21903662 0.03472834 0.72181761
0.54228023 0.50924793 0.73734315
0.44511467 0.04178544 0.69818191
0.32155296 0.50896936 0.75509005
0.22687167 0.68172329 0.47535292
0.51229681 0.91888695 0.99308685
0.45880810 0.65954136 0.47594943
0.29987556 0.90362179 0.02407609
0.34522240 0.60627986 0.04318052
0.41272500 0.94617025 0.46993172
0.61533511 0.69374581 0.16236149
0.17901742 0.93927998 0.44144422
0.32053540 0.76037265 0.28584500
0.40724493 0.81718604 0.25189590
0.55363862 0.74500304 0.27992609
0.21013755 0.76428934 0.23233726
0.22334867 0.53026870 0.22922322
0.56181433 0.02062004 0.24352558
0.43146235 0.53896421 0.23578236
0.31928514 0.01374181 0.28145193
0.22613970 0.68433607 0.96759694
0.53088013 0.86720842 0.52482858
0.44055688 0.72699004 0.90232855
0.30040576 0.85721776 0.53084060
0.34034851 0.61164381 0.54650731
0.40725464 0.94705653 0.94227555
0.57456980 0.57238746 0.53616043
0.17913078 0.94269268 0.93469144
0.32375626 0.76476504 0.76859564
0.42956845 0.78707839 0.70538988
0.54749174 0.78482625 0.75829031
0.21156485 0.76565629 0.72796774
0.21735463 0.53550029 0.72300416
0.53810594 0.02913305 0.77199646
0.43763595 0.53330289 0.70199859
0.32444141 0.02667702 0.79117745
0.76953628 0.17874734 0.92597117
0.89327031 0.19947681 0.44260294
0.77903053 0.18456912 0.51608741
0.75274313 0.52976025 0.64116286
0.98209519 0.60302818 0.51961896
0.77321652 0.51341318 0.36073110
0.90053462 0.97902359 0.42721259
0.84442574 0.20297943 0.69745251
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0.78664332 0.56308008 0.82486659
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0.68208104 0.55521792 0.34342379
0.75426604 0.58355923 0.51978900
0.82509467 0.05256333 0.45956547
0.87597856 0.14913407 0.40424659
0.87767885 0.29073121 0.78618373
0.81322121 0.08864274 0.79736298
0.90972285 0.17081590 0.68712164
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