vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 01 15
21:52:54
No title
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1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
200
-5
2
400.00000000
T
F
0.00000000
0.00000000
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
-100.00000000 -100.00000000 -100.00000000
0.00000000
80
140
80
160
280
160
F
0
-1
0
2
0.00000000
-0.02000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
16.00000000
2
0.00001000
0
1.11000000 0.73000000 0.32000000 0.77000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 1.00000000 12.01100000
0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
0.00000000
0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
0
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
13.50293501
1.00000000
F
F
F
F
0
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-2.00000000
-2.00000000
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
200
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
321
4
ion
element
atomtype
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 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
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
H 3
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
type
atomspertype
element
mass
valence
pseudopotential
193Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
52O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
68H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
8C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
15.46772000 0.00000000 0.00000000
0.00000000 28.46772000 0.00000000
0.00000000 0.00000000 16.40601000
7224.07022841
0.06465077 0.00000000 0.00000000
0.00000000 0.03512751 0.00000000
0.00000000 0.00000000 0.06095327
0.99315844 0.36843614 0.27018169
0.99315844 0.43635395 0.18684835
0.11815844 0.36843614 0.35351502
0.11815844 0.43635395 0.10351502
0.99443774 0.64100329 0.26743902
0.99497494 0.16278723 0.18738300
0.11948993 0.64252354 0.35035729
0.11997295 0.16279180 0.10283168
0.99323535 0.23232676 0.26922474
0.99267889 0.57180559 0.18659410
0.11825822 0.23240387 0.35415467
0.11779713 0.57210720 0.10216260
0.99315844 0.50427175 0.27018169
0.99315844 0.30051834 0.18684835
0.11815844 0.50427175 0.35351502
0.11815844 0.30051834 0.10351502
0.99315844 0.36843614 0.60351502
0.99315844 0.43635395 0.52018169
0.11815844 0.36843614 0.68684835
0.11815844 0.43635395 0.43684835
0.99702590 0.64178637 0.60286877
0.99524478 0.16286486 0.52061785
0.12085469 0.64104672 0.68856827
0.12022386 0.16290529 0.43607007
0.99319512 0.23232160 0.60261023
0.49305046 0.57407099 0.52167886
0.11817924 0.23234692 0.68760102
0.11869065 0.57349920 0.43519055
0.99315844 0.50427175 0.60351502
0.99315844 0.30051834 0.52018169
0.11815844 0.50427175 0.68684835
0.11815844 0.30051834 0.43684835
0.99315844 0.36843614 0.93684835
0.99315844 0.43635395 0.85351502
0.11815844 0.36843614 0.02018169
0.11815844 0.43635395 0.77018169
0.99498559 0.64158354 0.93609225
0.99519292 0.16288295 0.85400591
0.11966490 0.64169282 0.02078420
0.12022057 0.16285683 0.76946878
0.99322239 0.23233157 0.93605037
0.49434438 0.57209709 0.85540208
0.11820099 0.23234316 0.02101352
0.11845253 0.57193055 0.77016926
0.99315844 0.50427175 0.93684835
0.99315844 0.30051834 0.85351502
0.11815844 0.50427175 0.02018169
0.11815844 0.30051834 0.77018169
0.24315844 0.36843614 0.27018169
0.24315844 0.43635395 0.18684835
0.36815844 0.36843614 0.35351502
0.36815844 0.43635395 0.10351502
0.24433122 0.64072720 0.26629740
0.24497261 0.16279189 0.18737932
0.36761720 0.64195480 0.35210915
0.36996906 0.16279604 0.10282842
0.24324886 0.23232628 0.26922996
0.24302774 0.57159473 0.18591683
0.36826061 0.23240317 0.35415809
0.36853009 0.57216506 0.10240636
0.24315844 0.50427175 0.27018169
0.24315844 0.30051834 0.18684835
0.36815844 0.50427175 0.35351502
0.36815844 0.30051834 0.10351502
0.24315844 0.36843614 0.60351502
0.24315844 0.43635395 0.52018169
0.36815844 0.36843614 0.68684835
0.36815844 0.43635395 0.43684835
0.24739750 0.64146847 0.60659539
0.24524863 0.16289909 0.52063202
0.37068310 0.63981737 0.69231990
0.37021154 0.16291647 0.43606220
0.24320316 0.23233877 0.60266641
0.24350120 0.57317311 0.52094171
0.36822470 0.23233701 0.68760776
0.36847194 0.57294616 0.43571083
0.24315844 0.50427175 0.60351502
0.24315844 0.30051834 0.52018169
0.36815844 0.50427175 0.68684835
0.36815844 0.30051834 0.43684835
0.24315844 0.36843614 0.93684835
0.24315844 0.43635395 0.85351502
0.36815844 0.36843614 0.02018169
0.36815844 0.43635395 0.77018169
0.24495255 0.64158300 0.93707659
0.24519601 0.16290188 0.85401838
0.37042998 0.64174392 0.02092833
0.37021887 0.16284173 0.76946143
0.24322164 0.23233913 0.93609941
0.24321508 0.57215499 0.85512364
0.36822380 0.23234502 0.02101280
0.36913274 0.57097021 0.77221175
0.24315844 0.50427175 0.93684835
0.24315844 0.30051834 0.85351502
0.36815844 0.50427175 0.02018169
0.36815844 0.30051834 0.77018169
0.49315844 0.36843614 0.27018169
0.49315844 0.43635395 0.18684835
0.61815844 0.36843614 0.35351502
0.61815844 0.43635395 0.10351502
0.49413160 0.64206620 0.26952066
0.49497590 0.16280146 0.18735347
0.62063513 0.64119440 0.35184750
0.61997960 0.16279540 0.10282490
0.49323535 0.23232676 0.26922474
0.49323956 0.57242734 0.18777057
0.61825822 0.23240387 0.35415467
0.61820087 0.57222724 0.10276229
0.49315844 0.50427175 0.27018169
0.49315844 0.30051834 0.18684835
0.61815844 0.50427175 0.35351502
0.61815844 0.30051834 0.10351502
0.49315844 0.36843614 0.60351502
0.49315844 0.43635395 0.52018169
0.61815844 0.36843614 0.68684835
0.61815844 0.43635395 0.43684835
0.49431808 0.64329671 0.60730534
0.49524847 0.16288811 0.52058748
0.62126306 0.64137112 0.68880469
0.62024472 0.16292637 0.43607796
0.49319512 0.23232160 0.60261023
0.99392626 0.57244520 0.52064161
0.61817924 0.23234692 0.68760102
0.61786887 0.57267749 0.43625119
0.49315844 0.50427175 0.60351502
0.49315844 0.30051834 0.52018169
0.61815844 0.50427175 0.68684835
0.61815844 0.30051834 0.43684835
0.49315844 0.36843614 0.93684835
0.49315844 0.43635395 0.85351502
0.61815844 0.36843614 0.02018169
0.61815844 0.43635395 0.77018169
0.49563331 0.64167410 0.93684961
0.49518931 0.16289254 0.85399759
0.62051556 0.64167673 0.02105185
0.62022366 0.16285828 0.76947340
0.49322239 0.23233157 0.93605037
0.99323894 0.57215956 0.85438499
0.61820099 0.23234316 0.02101352
0.61875727 0.57192782 0.76995541
0.49315844 0.50427175 0.93684835
0.49315844 0.30051834 0.85351502
0.61815844 0.50427175 0.02018169
0.61815844 0.30051834 0.77018169
0.74315844 0.36843614 0.27018169
0.74315844 0.43635395 0.18684835
0.86815844 0.36843614 0.35351502
0.86815844 0.43635395 0.10351502
0.74568142 0.64087566 0.26820683
0.74497819 0.16279652 0.18736532
0.87049120 0.64143771 0.35328251
0.86998319 0.16279205 0.10282579
0.74324886 0.23232628 0.26922996
0.74374004 0.57181329 0.18658012
0.86826061 0.23240317 0.35415809
0.86829564 0.57204432 0.10192953
0.74315844 0.50427175 0.27018169
0.74315844 0.30051834 0.18684835
0.86815844 0.50427175 0.35351502
0.86815844 0.30051834 0.10351502
0.74315844 0.36843614 0.60351502
0.74315844 0.43635395 0.52018169
0.86815844 0.36843614 0.68684835
0.86815844 0.43635395 0.43684835
0.74580743 0.64138693 0.60350308
0.74526225 0.16288942 0.52064764
0.87142973 0.64179539 0.68711419
0.87022039 0.16290167 0.43606227
0.74320316 0.23233877 0.60266641
0.74336524 0.57228901 0.52082150
0.86822470 0.23233701 0.68760776
0.86852765 0.57234837 0.43608161
0.74315844 0.50427175 0.60351502
0.74315844 0.30051834 0.52018169
0.86815844 0.50427175 0.68684835
0.86815844 0.30051834 0.43684835
0.74315844 0.36843614 0.93684835
0.74315844 0.43635395 0.85351502
0.86815844 0.36843614 0.02018169
0.86815844 0.43635395 0.77018169
0.74538205 0.64159869 0.93623352
0.74519701 0.16290069 0.85402536
0.87007099 0.64155574 0.02048073
0.87021762 0.16283695 0.76947055
0.74322164 0.23233913 0.93609941
0.74375856 0.57221492 0.85431460
0.86822380 0.23234502 0.02101280
0.86864500 0.57237914 0.76916991
0.74315844 0.50427175 0.93684835
0.74315844 0.30051834 0.85351502
0.86815844 0.50427175 0.02018169
0.86815844 0.30051834 0.77018169
0.44556483 0.77408890 0.56522815
0.00021242 0.11701796 0.25318495
0.12520513 0.11703662 0.03699981
0.00037956 0.11704279 0.58635205
0.12526165 0.11712963 0.37024974
0.00026402 0.11707220 0.91975480
0.12537912 0.11708695 0.70365150
0.25021859 0.11701502 0.25317353
0.37518775 0.11703624 0.03699786
0.25039300 0.11710159 0.58640442
0.37523427 0.11714550 0.37022722
0.25025187 0.11708176 0.91975988
0.37537305 0.11704685 0.70368328
0.99915222 0.68685275 0.20164226
0.12335711 0.69150737 0.40502177
0.00495945 0.68771717 0.53836635
0.12493758 0.68694197 0.75462207
0.99996398 0.68745667 0.87042559
0.12400776 0.68771874 0.08585571
0.25055211 0.68670861 0.20061512
0.36742632 0.68866989 0.41367771
0.25417673 0.68753811 0.54378449
0.37515082 0.68600095 0.75782425
0.24930518 0.68752249 0.87137095
0.37546510 0.68755267 0.08645670
0.50020366 0.11703586 0.25318217
0.62517764 0.11703059 0.03700705
0.50037194 0.11709449 0.58638194
0.62522471 0.11715137 0.37024100
0.50023753 0.11708397 0.91976385
0.62536119 0.11706977 0.70367959
0.75019079 0.11702106 0.25316698
0.87519358 0.11703662 0.03699710
0.75035019 0.11704886 0.58635394
0.87521172 0.11710972 0.37026811
0.75023400 0.11707699 0.91975471
0.87535042 0.11704537 0.70369326
0.50030811 0.68778519 0.20344389
0.63305895 0.68695315 0.41581636
0.49233983 0.69240369 0.55114123
0.62735920 0.68664558 0.75582222
0.50091939 0.68745369 0.87112690
0.62537919 0.68751931 0.08671756
0.75051050 0.68712564 0.20315779
0.87681709 0.68711902 0.41920774
0.74998559 0.68702476 0.53743311
0.87577394 0.68760940 0.75310405
0.75115690 0.68744997 0.87078994
0.87436600 0.68755355 0.08571459
0.36139520 0.78119055 0.53848770
0.48686166 0.77354482 0.64486743
0.51206792 0.78858230 0.49162720
0.26215800 0.80259129 0.61258321
0.45123993 0.11454247 0.29299465
0.07626286 0.11450889 0.99718583
0.45141688 0.11459937 0.62618188
0.07626384 0.11460730 0.33048490
0.45126692 0.11457712 0.95954311
0.07642854 0.11457941 0.66384782
0.20125601 0.11449813 0.29298053
0.32624896 0.11452369 0.99717455
0.20143403 0.11460050 0.62619933
0.32624195 0.11463842 0.33044690
0.20127633 0.11456106 0.95953106
0.32643784 0.11457293 0.66385281
0.45137131 0.69026400 0.16355055
0.08958716 0.69280104 0.45609029
0.07573329 0.68918289 0.79433939
0.45178401 0.68933817 0.83106075
0.07515535 0.68992392 0.12605946
0.20099475 0.68988077 0.16160774
0.32219023 0.68927006 0.45693212
0.32587955 0.68839535 0.79754080
0.20044699 0.68949058 0.83121558
0.32628328 0.68968199 0.12649150
0.16019821 0.79933215 0.68625962
0.19699227 0.88346006 0.66986455
0.95124780 0.11448884 0.29297982
0.57624768 0.11452410 0.99717488
0.95142812 0.11453453 0.62614269
0.57624487 0.11467412 0.33044168
0.95128664 0.11453779 0.95951608
0.57642769 0.11460953 0.66384983
0.70124000 0.11453066 0.29298820
0.82625698 0.11451148 0.99717872
0.70142295 0.11457978 0.62618463
0.82624155 0.11461512 0.33046993
0.70126918 0.11455653 0.95953295
0.82641761 0.11455457 0.66387389
0.95004941 0.68956478 0.16202328
0.58938453 0.70486981 0.43832778
0.95810926 0.69031300 0.49675256
0.57778845 0.68936622 0.79491305
0.95111098 0.68990652 0.83042235
0.57639195 0.68993898 0.12657612
0.70138244 0.68966388 0.16351985
0.82863368 0.68949652 0.45962067
0.35658981 0.74942512 0.56160644
0.82690801 0.68982369 0.79306717
0.70238825 0.68951607 0.83039737
0.82561189 0.68982034 0.12588208
0.56681475 0.80875151 0.67304417
0.49026361 0.83074946 0.65452438
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