vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 09 22
15:37:58
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
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2
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400.00000000
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135
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No title
F
normal
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392
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4
-1
T
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F
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F
135
5
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
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
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
B 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
C 5
C 5
type
atomspertype
element
mass
valence
pseudopotential
35Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
80O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1B 10.81100000 3.00000000 PAW_PBE B 06Sep2000
17H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
2C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
11.20000000 0.00000000 0.00000000
0.00000000 11.20000000 0.00000000
0.00000000 0.00000000 32.40000000
4064.25600000
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0.00000000 0.08928571 0.00000000
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0.67414935 0.40465226 0.08059090
0.10054915 0.64447643 0.30315094
0.03355332 0.16891011 0.51326021
0.68613942 0.81190016 0.29812732
0.97557533 0.21879245 0.51053772
0.03923867 0.10525229 0.35708368
0.43633045 0.52029229 0.48379728
0.98895099 0.19096450 0.53148969
0.94410269 0.91307623 0.29541098
0.04482798 0.26126971 0.59936058
0.21481204 0.03608426 0.22469172
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0.83581010 0.88051175 0.16595060
0.01838090 0.03495098 0.70688112
0.49563377 0.94256660 0.72527257
0.55263346 0.03264671 0.59192636
0.47270966 0.78151379 0.81165645
0.19945982 0.18084758 0.55626250
0.43607845 0.17048269 0.30421368
0.11899588 0.48004111 0.37068475
0.88291441 0.27807978 0.58446812
0.37327236 0.32523465 0.12865406
0.46910379 0.63917077 0.36543074
0.60845769 0.90997212 0.14108557
0.49743259 0.08898261 0.64891682
0.01180895 0.95214951 0.32323397
0.23105144 0.96480485 0.56949593
0.86778812 0.33875179 0.33980171
0.50617679 0.92831952 0.24752605
0.62854364 0.62776164 0.36093898
0.73812231 0.60339137 0.68256185
0.04034307 0.86477772 0.39587171
0.95531215 0.41416617 0.54835004
0.31423326 0.80667393 0.47248854
0.79588236 0.16366539 0.56092840
0.59942688 0.44036039 0.52757524
0.01836908 0.43654877 0.65441760
0.86030547 0.20202488 0.47217876
0.21638199 0.89711521 0.23209011
0.24830386 0.36679498 0.43230481
0.92361087 0.00948328 0.46831979
0.18994490 0.12131515 0.31691578
0.59137799 0.83933301 0.64626732
0.50748455 0.86077459 0.40589681
0.01352215 0.84340763 0.21946305
0.08386775 0.04951312 0.59132370
0.52987006 0.97551489 0.17366845
0.30840383 0.71044479 0.29937966
0.80141890 0.03828056 0.28797776
0.04010128 0.02561016 0.67822019
0.27934132 0.46787843 0.34255221
0.63585495 0.93561326 0.59844863
0.73877595 0.41764203 0.98240586
0.65118975 0.21732797 0.40562634
0.41798129 0.87777618 0.58390564
0.81311998 0.06629856 0.82720297
0.08611473 0.48468949 0.58182564
0.34355414 0.44674423 0.66091556
0.86324418 0.51942845 0.68201002
0.10090980 0.50096316 0.89793084
0.39697864 0.31276704 0.33421706
0.86216524 0.91523539 0.92724035
0.49986317 0.69731305 0.13069775
0.19093442 0.81921718 0.40657501
0.27751794 0.44615122 0.61709559
0.09324453 0.05757067 0.47155642
0.84635685 0.88037422 0.73568562
0.14227310 0.37189366 0.31197438
0.11487034 0.11050527 0.35280104
0.85339718 0.97422743 0.53316248
0.97441068 0.24364884 0.35968505
0.59478910 0.83678614 0.55331370
0.93711042 0.91340904 0.18999743
0.55359860 0.90379235 0.71367214
0.78647329 0.12646252 0.60057841
0.52419227 0.77957215 0.35338770
0.42964410 0.78600274 0.73476405
0.04263897 0.21522543 0.59705315
0.71865550 0.11350189 0.21233928
0.15245335 0.90823886 0.63515819
0.80121477 0.04858015 0.24269454
0.41110614 0.94089991 0.00172093
0.75364350 0.05097604 0.16420067
0.29256583 0.30150299 0.14774241
0.77006428 0.20813829 0.50351972
0.16574919 0.48890816 0.61424956
0.34278728 0.29774754 0.59474298
0.10930129 0.60653496 0.88618348
0.54500047 0.17073346 0.56198517
0.21397723 0.18012410 0.43344665
0.92282670 0.28593572 0.70554280
0.11305292 0.03251634 0.36025756
0.46074944 0.25605311 0.63715192
0.89733724 0.50432488 0.27694457
0.14999752 0.11480928 0.19073431
0.62181519 0.28216331 0.58127441
0.35929057 0.47461654 0.11054373
0.05081300 0.71176323 0.63390437
0.53811365 0.85009989 0.53642443
0.75473213 0.19863651 0.25864040
0.01044718 0.86650522 0.20135527
0.66441889 0.35013209 0.48324115
0.53524514 0.50327940 0.13932088
0.71298572 0.49028038 0.20509803
0.21998294 0.17571098 0.12699258
0.78192784 0.25419822 0.42643104
0.74503452 0.34230921 0.98954996
0.02902972 0.21760868 0.37715253
0.36561199 0.95570194 0.62241317
0.94848050 0.73835489 0.79852827
0.45834877 0.60513364 0.17931122
0.12007465 0.15566187 0.66644907
0.84720045 0.95138660 0.67738164
0.57215768 0.42805969 0.35043175
0.97387265 0.00227768 0.00746453
0.95303603 0.59979518 0.02674598
0.78538384 0.63045179 0.54953733
0.27727306 0.31848645 0.01502431
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