vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 05 19
17:02:29
No title
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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
282
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
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
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
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
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
C 4
type
atomspertype
element
mass
valence
pseudopotential
147Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
42O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
76H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
17C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
11.60079000 0.00000000 0.00000000
0.00000000 30.46772000 0.00000000
0.00000000 0.00000000 16.40601000
5798.69802481
0.08620103 0.00000000 0.00000000
0.00000000 0.03282162 0.00000000
0.00000000 0.00000000 0.06095327
0.91516093 0.33761318 0.14611755
0.91516093 0.40107264 0.06278422
0.08182760 0.33761318 0.22945088
0.08182760 0.40107264 0.97945088
0.91719220 0.59261782 0.14363143
0.91206394 0.14549611 0.06340468
0.08397981 0.59388499 0.22721813
0.07873381 0.14546970 0.97875519
0.91443756 0.21045682 0.14523202
0.91391426 0.52775467 0.06293389
0.08109347 0.21045034 0.23031516
0.08079493 0.52773283 0.97907030
0.91516093 0.46453210 0.14611755
0.91516093 0.27415372 0.06278422
0.08182760 0.46453210 0.22945088
0.08182760 0.27415372 0.97945088
0.91516093 0.33761318 0.47945088
0.91516093 0.40107264 0.39611755
0.08182760 0.33761318 0.56278422
0.08182760 0.40107264 0.31278422
0.92174991 0.59332401 0.47901398
0.91194331 0.14549368 0.39678140
0.08746358 0.59237013 0.56446718
0.07858785 0.14546615 0.31209756
0.91464820 0.21047895 0.47852059
0.91707543 0.52835814 0.39693706
0.08127426 0.21048605 0.56359279
0.08275650 0.52910611 0.31087645
0.91516093 0.46453210 0.47945088
0.91516093 0.27415372 0.39611755
0.08182760 0.46453210 0.56278422
0.08182760 0.27415372 0.31278422
0.91516093 0.33761318 0.81278422
0.91516093 0.40107264 0.72945088
0.08182760 0.33761318 0.89611755
0.08182760 0.40107264 0.64611755
0.91802055 0.59303587 0.81212400
0.91189601 0.14550524 0.73007017
0.08340399 0.59258712 0.89825145
0.07853600 0.14555396 0.64543246
0.91490458 0.21044461 0.81190795
0.91607280 0.52810611 0.73021896
0.08157855 0.21045961 0.89700787
0.08373101 0.52781186 0.64622743
0.91516093 0.46453210 0.81278422
0.91516093 0.27415372 0.72945088
0.08182760 0.46453210 0.89611755
0.08182760 0.27415372 0.64611755
0.24849426 0.33761318 0.14611755
0.24849426 0.40107264 0.06278422
0.41516093 0.33761318 0.22945088
0.41516093 0.40107264 0.97945088
0.25042686 0.59263002 0.14335819
0.24538679 0.14547859 0.06341147
0.41627753 0.59301994 0.22846078
0.41205514 0.14547090 0.97876450
0.24777034 0.21044998 0.14521469
0.24845740 0.52769681 0.06284487
0.41438227 0.21046293 0.23031992
0.41584575 0.52767956 0.97928078
0.24849426 0.46453210 0.14611755
0.24849426 0.27415372 0.06278422
0.41516093 0.46453210 0.22945088
0.41516093 0.27415372 0.97945088
0.24849426 0.33761318 0.47945088
0.24849426 0.40107264 0.39611755
0.41516093 0.33761318 0.56278422
0.41516093 0.40107264 0.31278422
0.25618544 0.59239146 0.48190744
0.24526025 0.14551157 0.39674502
0.42405696 0.59302683 0.56233470
0.41194056 0.14549012 0.31209201
0.24793330 0.21049092 0.47855329
0.24947002 0.52904918 0.39598832
0.41465205 0.21051193 0.56353388
0.41623185 0.52835661 0.31105737
0.24849426 0.46453210 0.47945088
0.24849426 0.27415372 0.39611755
0.41516093 0.46453210 0.56278422
0.41516093 0.27415372 0.31278422
0.24849426 0.33761318 0.81278422
0.24849426 0.40107264 0.72945088
0.41516093 0.33761318 0.89611755
0.41516093 0.40107264 0.64611755
0.25059560 0.59361762 0.81545107
0.24522355 0.14551346 0.73006707
0.41762325 0.59254761 0.89864088
0.41189304 0.14559625 0.64544502
0.24822194 0.21044697 0.81192121
0.25004519 0.52899739 0.73162803
0.41490610 0.21045852 0.89701007
0.41745538 0.52901733 0.64707472
0.24849426 0.46453210 0.81278422
0.24849426 0.27415372 0.72945088
0.41516093 0.46453210 0.89611755
0.41516093 0.27415372 0.64611755
0.58182760 0.33761318 0.14611755
0.58182760 0.40107264 0.06278422
0.74849426 0.33761318 0.22945088
0.74849426 0.40107264 0.97945088
0.58482836 0.59327881 0.14577597
0.57871846 0.14550841 0.06340846
0.75247811 0.59309101 0.22960289
0.74539561 0.14549115 0.97876060
0.58110018 0.21046468 0.14524708
0.58226598 0.52819073 0.06402382
0.74774298 0.21046772 0.23033084
0.74782664 0.52828935 0.97785554
0.58182760 0.46453210 0.14611755
0.58182760 0.27415372 0.06278422
0.74849426 0.46453210 0.22945088
0.74849426 0.27415372 0.97945088
0.58182760 0.33761318 0.47945088
0.58182760 0.40107264 0.39611755
0.74849426 0.33761318 0.56278422
0.74849426 0.40107264 0.31278422
0.58781612 0.59136447 0.47580178
0.57859770 0.14550777 0.39675214
0.75307501 0.59265013 0.56211266
0.74529532 0.14550599 0.31211178
0.58131586 0.21048156 0.47849883
0.58429935 0.52716259 0.39452926
0.74797173 0.21051200 0.56355486
0.75109340 0.52807708 0.31103984
0.58182760 0.46453210 0.47945088
0.58182760 0.27415372 0.39611755
0.74849426 0.46453210 0.56278422
0.74849426 0.27415372 0.31278422
0.58182760 0.33761318 0.81278422
0.58182760 0.40107264 0.72945088
0.74849426 0.33761318 0.89611755
0.74849426 0.40107264 0.64611755
0.58227514 0.59306084 0.81247139
0.57858499 0.14550849 0.73006199
0.75025183 0.59337472 0.89569920
0.74522343 0.14560467 0.64541402
0.58153898 0.21044202 0.81191449
0.58386361 0.52811226 0.73098935
0.74824874 0.21046999 0.89698391
0.74974108 0.52809274 0.64501662
0.58182760 0.46453210 0.81278422
0.58182760 0.27415372 0.72945088
0.74849426 0.46453210 0.89611755
0.74849426 0.27415372 0.64611755
0.72409584 0.77672301 0.54953916
0.60859612 0.78377561 0.37302050
0.45647710 0.75431254 0.53152247
0.92253633 0.63557607 0.07814890
0.90540171 0.10276277 0.12929858
0.09185712 0.63884351 0.28403325
0.07197557 0.10269802 0.91295378
0.93123248 0.63607184 0.41402344
0.90535947 0.10275852 0.46267713
0.09500622 0.63495481 0.63037047
0.07207138 0.10273041 0.24621684
0.92530849 0.63564373 0.74574309
0.90529696 0.10269515 0.79577662
0.08955459 0.63554004 0.96356861
0.07198947 0.10280627 0.57956270
0.25821057 0.63553659 0.07780338
0.23871772 0.10275172 0.12930734
0.41958251 0.63596415 0.29414900
0.40534091 0.10270027 0.91295583
0.26745815 0.63807224 0.42239513
0.23869692 0.10280022 0.46268546
0.42972258 0.64029069 0.61421933
0.40540960 0.10277059 0.24618253
0.25724054 0.63859888 0.75831835
0.23868771 0.10270297 0.79577402
0.42614121 0.63534521 0.96430513
0.40533435 0.10287843 0.57950393
0.59167019 0.63583360 0.07957891
0.57208705 0.10279593 0.12933496
0.76221009 0.63567353 0.29534089
0.73863454 0.10272160 0.91295995
0.59088878 0.63498402 0.41117809
0.57203873 0.10278289 0.46267232
0.75571707 0.63494346 0.62927495
0.73878299 0.10280810 0.24614944
0.58534038 0.63566891 0.74589396
0.57200460 0.10267526 0.79572435
0.75693515 0.63614766 0.96146267
0.73862267 0.10289014 0.57947472
0.59712661 0.83609337 0.34430110
0.41826010 0.79226179 0.59757275
0.70790327 0.82622062 0.58869400
0.34893156 0.71456163 0.53367258
0.63488842 0.75098592 0.29455686
0.84718271 0.75928109 0.58957323
0.85749714 0.63788025 0.03811125
0.97073747 0.10047995 0.16908733
0.04295146 0.64050273 0.33337800
0.13724319 0.10038159 0.87313588
0.86846519 0.63823702 0.37242732
0.97064223 0.10052086 0.50254236
0.03096635 0.63721850 0.67121123
0.13737870 0.10048990 0.20637955
0.85986379 0.63777600 0.70606158
0.97054917 0.10040564 0.83562159
0.02421048 0.63791086 0.00350594
0.13728974 0.10056469 0.53972625
0.19235455 0.63808235 0.03832331
0.30405004 0.10047158 0.16909918
0.35130681 0.63871974 0.33085853
0.47060301 0.10038156 0.87313585
0.28788838 0.66521240 0.45205680
0.30398425 0.10058987 0.50255488
0.39183077 0.66704837 0.58804809
0.47071778 0.10054014 0.20634100
0.20627288 0.63947966 0.70997860
0.30392825 0.10042586 0.83563297
0.36004682 0.63789615 0.00370325
0.47064691 0.10062928 0.53966958
0.52636604 0.63767144 0.03938248
0.63742019 0.10054254 0.16913859
0.69650979 0.63899300 0.33428442
0.80389921 0.10040047 0.87313707
0.52498790 0.63690640 0.37191756
0.63731331 0.10060606 0.50256797
0.68880362 0.63682507 0.66767790
0.80409767 0.10058167 0.20630865
0.51660998 0.64014653 0.71069476
0.63723187 0.10039837 0.83559059
0.69204703 0.63826241 0.00164072
0.80396934 0.10061743 0.53967342
0.79983779 0.76712948 0.71233912
0.92157105 0.73337686 0.69215661
0.98253397 0.80487677 0.75223059
0.91192130 0.83389580 0.67167015
0.03457064 0.80049858 0.65013819
0.34945024 0.85134885 0.55944302
0.24554800 0.81101045 0.58759282
0.26290920 0.86831228 0.69597683
0.41329789 0.85637095 0.70587886
0.30826596 0.81620882 0.73390561
0.29435508 0.80185903 0.44270617
0.40462322 0.83955117 0.42096093
0.25829657 0.83373253 0.30930386
0.29329179 0.77736184 0.29547791
0.39739115 0.81889447 0.27397832
0.51764527 0.71906570 0.22040032
0.51518163 0.77731068 0.21223416
0.61031117 0.74245287 0.09073129
0.71596074 0.71841894 0.15583505
0.70908332 0.77660450 0.14516866
0.20014495 0.69267625 0.59271873
0.23540325 0.74831862 0.61274226
0.05955909 0.73991577 0.52602006
0.14066899 0.71186304 0.44999312
0.16949828 0.76845823 0.47182718
0.77086711 0.84888479 0.31962823
0.67751710 0.84828861 0.23314908
0.73173934 0.92502211 0.26743309
0.67824781 0.91808992 0.36885675
0.58121322 0.91711096 0.28407463
0.62030909 0.85999101 0.49594552
0.56354518 0.86548665 0.59653633
0.74047765 0.90775027 0.63841745
0.66623864 0.93339277 0.55542195
0.79565840 0.90280779 0.53720454
0.77506358 0.74303675 0.42202450
0.80654920 0.79957428 0.41719494
0.43596720 0.74094564 0.38964660
0.62973134 0.70645279 0.55170251
0.59197033 0.73560829 0.64202281
0.74059485 0.77580912 0.43698375
0.46293512 0.77155045 0.42087007
0.60004180 0.73841862 0.57508935
0.87779080 0.76398112 0.67407910
0.95633650 0.80324762 0.68774136
0.33059708 0.82494216 0.60347771
0.32860059 0.84249485 0.69010471
0.37015447 0.80725409 0.40354218
0.32761235 0.80928310 0.31557851
0.57265552 0.74864259 0.21915603
0.65714505 0.74644045 0.14856206
0.23155687 0.72323532 0.56462198
0.14627654 0.73661100 0.49876750
0.68410560 0.85834745 0.29772502
0.66777369 0.90762357 0.30509456
0.64412946 0.86332419 0.56102503
0.71617368 0.90434986 0.57380106
F F F
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-3.00000000 0.00000000 0.00010000 0.00010000
465.65079506
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-60754.09646968
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