vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 05 22
22:57:55
No title
0
Normal
Normal (blocked Davidson)
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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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0.17041740 0.11466885 0.35847742
0.58626907 0.42227967 0.14437875
0.38652663 0.12365591 0.36284778
0.36524638 0.41415980 0.13959302
0.27478908 0.16604975 0.14519189
0.47840697 0.37174193 0.35778074
0.50354784 0.16404203 0.13984445
0.24873373 0.37238394 0.36113408
0.17037450 0.11476532 0.85810555
0.58570577 0.42313408 0.63821413
0.38674350 0.12406227 0.86333803
0.36534182 0.41420832 0.64023725
0.27490664 0.16609188 0.64527310
0.47962100 0.37214338 0.85845982
0.50311143 0.16469027 0.64009216
0.24868738 0.37241816 0.86111963
0.17036516 0.61393164 0.35920053
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0.24821032 0.87238412 0.36130502
0.17035300 0.61401428 0.85891049
0.58010282 0.92038036 0.64623481
0.38628778 0.62169601 0.86446753
0.36429792 0.91545299 0.64080385
0.27484419 0.66601069 0.64585031
0.47567828 0.87115591 0.85947800
0.50192137 0.66130067 0.64494924
0.24821669 0.87248789 0.86131459
0.22244162 0.18145059 0.47655683
0.53284392 0.34738488 0.02316311
0.45473657 0.18515784 0.46536898
0.29574760 0.35299288 0.03728436
0.33989614 0.10322486 0.03715839
0.41204464 0.43593367 0.46762852
0.57526783 0.09236424 0.05256880
0.17390263 0.43656130 0.44722192
0.32109347 0.26006453 0.28056558
0.42923763 0.27767569 0.22301932
0.54429083 0.26758490 0.26582575
0.20509274 0.26925423 0.23404628
0.21309170 0.03175772 0.22841918
0.54105092 0.50558739 0.27889661
0.43315014 0.02853977 0.22401887
0.31797897 0.50819568 0.28003978
0.22240439 0.18140760 0.97639961
0.53143950 0.34741002 0.52197930
0.45559568 0.18509501 0.96500619
0.29584777 0.35299946 0.53748502
0.33966095 0.10286900 0.53687736
0.41245774 0.43573571 0.96750186
0.57391378 0.09260518 0.55077804
0.17388770 0.43664399 0.94708446
0.32130279 0.26013157 0.78063055
0.42968526 0.27823334 0.72383730
0.54530140 0.26820514 0.76460007
0.20518266 0.26932003 0.73392236
0.21313038 0.03179212 0.72828043
0.54212373 0.50609207 0.77793185
0.43307103 0.02885929 0.72410108
0.31813704 0.50827777 0.78028849
0.22209100 0.68140999 0.47734077
0.52692765 0.85345611 0.03020369
0.45341755 0.68579994 0.46774559
0.29519268 0.85305938 0.03783493
0.33970523 0.60171010 0.03752672
0.41091701 0.93687528 0.46755636
0.57214183 0.60174638 0.05315180
0.17347970 0.93735812 0.44696219
0.32041188 0.75980620 0.28151064
0.42800716 0.77757826 0.22523577
0.54428348 0.76604943 0.27234234
0.20462914 0.76877104 0.23459393
0.21331258 0.53158013 0.22892116
0.53829417 0.00405684 0.27618469
0.43392552 0.52819827 0.22476850
0.31747866 0.00872973 0.28004635
0.22199582 0.68150158 0.97727834
0.52715546 0.85289658 0.52997470
0.45389699 0.68553935 0.96737468
0.29527824 0.85296279 0.53777562
0.33967873 0.60161854 0.53779283
0.41087244 0.93686476 0.96737806
0.57033243 0.60166321 0.54889032
0.17341687 0.93752656 0.94674132
0.32046060 0.75993366 0.78160174
0.42801009 0.77777800 0.72533434
0.54442813 0.76664671 0.77201445
0.20466694 0.76884553 0.73453280
0.21342860 0.53161523 0.72889199
0.53827241 0.00478223 0.77626638
0.43441908 0.52816249 0.72523080
0.31753877 0.00897800 0.78025584
0.67068167 0.39439431 0.15978622
0.67094899 0.39845923 0.61763133
0.84412479 0.41100855 0.59698688
0.83715618 0.37857168 0.43455695
0.80298324 0.30613549 0.73138043
0.92100635 0.37704099 0.64482939
0.82792480 0.58483589 0.60500917
0.85809462 0.46784539 0.32141818
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0.82723798 0.59439339 0.71071315
0.86073297 0.65150590 0.55767444
0.78604873 0.61726876 0.56400896
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0.87660083 0.21915814 0.36655041
0.69979273 0.33770195 0.13125972
0.68959573 0.39812524 0.53500269
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