vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 05 19
09:00:11
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
183
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120
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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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0.31624612 0.48041718 0.10051595
0.31597781 0.13919040 0.12185882
0.48579086 0.20681905 0.35184300
0.55025599 0.24803418 0.05415864
0.25131699 0.35713341 0.34793416
0.17356839 0.11346256 0.84548547
0.57241411 0.44576617 0.62206319
0.37834380 0.16589916 0.93374701
0.37032827 0.41814516 0.61595931
0.27399838 0.18417173 0.63494148
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0.53985387 0.66180875 0.94148403
0.24923499 0.88046639 0.34512213
0.17415808 0.63032357 0.85016110
0.57809069 0.91258364 0.64311792
0.39573528 0.67311896 0.81822801
0.36463662 0.91289429 0.66211855
0.27954878 0.67236513 0.62876729
0.46667617 0.88976533 0.83275593
0.48595827 0.69628125 0.64956503
0.25127470 0.87670380 0.85087217
0.22588894 0.18595263 0.47605548
0.54330194 0.39848172 0.87728434
0.49180056 0.24106521 0.50290421
0.30227019 0.41740055 0.02993767
0.28759970 0.00068761 0.01178967
0.41976749 0.42115729 0.47340436
0.64286628 0.06385297 0.05492061
0.17685135 0.44727279 0.43457067
0.26056956 0.27822075 0.26577262
0.17001699 0.21579553 0.61077870
0.56746117 0.26056082 0.41669039
0.21246635 0.26608459 0.23154116
0.22075643 0.04058123 0.22013149
0.74108145 0.48278817 0.26145960
0.45915411 0.03794152 0.21035739
0.33056835 0.51331378 0.24661641
0.24168805 0.17702191 0.97317148
0.55395358 0.44335986 0.47237746
0.47157333 0.15528986 0.89624171
0.29972563 0.36097414 0.53064411
0.32608054 0.10071185 0.60469662
0.34892312 0.52930553 0.73960642
0.58205406 0.11658912 0.53597038
0.17743938 0.44613018 0.93074904
0.31786450 0.26350943 0.77887022
0.44316390 0.29384900 0.72814980
0.56109058 0.31128260 0.73017366
0.20860649 0.26917030 0.73347875
0.21770890 0.03703958 0.72210749
0.55588049 0.49220420 0.71786391
0.44863603 0.02575238 0.69385396
0.31779237 0.51418438 0.77756766
0.22560473 0.68390819 0.47094911
0.48563040 0.92751896 0.00550590
0.46776860 0.69328284 0.49249057
0.30428707 0.93007252 0.01751211
0.34497164 0.59957588 0.03742580
0.42229962 0.88746138 0.50263298
0.58106294 0.74806937 0.21849823
0.17988765 0.93777958 0.44151080
0.31748053 0.75961072 0.26864908
0.40988161 0.86352639 0.24510772
0.54626167 0.74973008 0.30785008
0.21077949 0.76382553 0.22289222
0.22471568 0.53947339 0.22212540
0.58181160 0.98027686 0.25244935
0.47019269 0.62009085 0.43512045
0.30457383 0.98389512 0.27172966
0.23069185 0.68657809 0.96883721
0.53444919 0.86433391 0.53200763
0.44143945 0.71067955 0.90004718
0.30367752 0.86669070 0.53144997
0.34120312 0.60505852 0.54454432
0.40218071 0.93798610 0.92926593
0.58616190 0.58078674 0.53688593
0.17966098 0.94496743 0.93317931
0.32660231 0.76811455 0.77297841
0.43263928 0.78317469 0.69615953
0.54822166 0.78110119 0.75618814
0.21007345 0.77094170 0.72888541
0.21562809 0.53942939 0.72058654
0.54603348 0.01791316 0.76716933
0.44520253 0.54264846 0.72123358
0.32338278 0.02949923 0.80118464
0.82091291 0.79294037 0.22577097
0.81011421 0.54429286 0.42526451
0.85297806 0.70686826 0.79100134
0.70472427 0.68023615 0.67138610
0.91909284 0.67039849 0.46005500
0.71915897 0.61738592 0.26318511
0.81645884 0.89299651 0.29095279
0.86974709 0.02499212 0.77692639
0.63867718 0.75157938 0.67777769
0.76726388 0.59553385 0.86177951
0.81027543 0.74411271 0.56286268
0.86348994 0.52462377 0.63674784
0.90608576 0.53085934 0.37578320
0.92812019 0.91358871 0.45926151
0.79943387 0.76656057 0.35417683
0.75119303 0.41532818 0.24959985
0.63147659 0.60000228 0.36542178
0.86123483 0.25778416 0.49748457
0.83773982 0.91911485 0.44985096
0.92445237 0.14859515 0.40983103
0.90039013 0.27250540 0.74265382
0.82940569 0.01927712 0.87454336
0.95605466 0.09278545 0.74823835
0.97243222 0.31024920 0.59990823
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