vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 01 15
20:50:55
No title
0
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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
0.99384259 0.36833980 0.27009218
0.99384259 0.43625761 0.18675884
0.11884259 0.36833980 0.35342551
0.11884259 0.43625761 0.10342551
0.99512283 0.64090277 0.26732144
0.99565820 0.16269013 0.18729413
0.12013942 0.64241122 0.35029887
0.12065630 0.16269527 0.10274304
0.99391950 0.23223042 0.26913523
0.99335410 0.57170858 0.18648018
0.11894237 0.23230753 0.35406516
0.11850471 0.57202442 0.10208192
0.99384259 0.50417541 0.27009218
0.99384259 0.30042200 0.18675884
0.11884259 0.50417541 0.35342551
0.11884259 0.30042200 0.10342551
0.99384259 0.36833980 0.60342551
0.99384259 0.43625761 0.52009218
0.11884259 0.36833980 0.68675884
0.11884259 0.43625761 0.43675884
0.99772473 0.64171897 0.60277758
0.99592852 0.16276828 0.52052819
0.12157482 0.64104962 0.68846294
0.12090834 0.16280861 0.43598125
0.99387927 0.23222526 0.60252072
0.49374541 0.57378591 0.52150673
0.11886339 0.23225058 0.68751151
0.11937999 0.57339477 0.43512968
0.99384259 0.50417541 0.60342551
0.99384259 0.30042200 0.52009218
0.11884259 0.50417541 0.68675884
0.11884259 0.30042200 0.43675884
0.99384259 0.36833980 0.93675884
0.99384259 0.43625761 0.85342551
0.11884259 0.36833980 0.02009218
0.11884259 0.43625761 0.77009218
0.99568582 0.64150216 0.93600315
0.99587603 0.16278630 0.85391716
0.12039583 0.64160761 0.02067851
0.12090440 0.16276042 0.76938176
0.99390654 0.23223523 0.93596086
0.49502807 0.57200461 0.85526704
0.11888514 0.23224682 0.02092401
0.11917969 0.57187469 0.77001577
0.99384259 0.50417541 0.93675884
0.99384259 0.30042200 0.85342551
0.11884259 0.50417541 0.02009218
0.11884259 0.30042200 0.77009218
0.24384259 0.36833980 0.27009218
0.24384259 0.43625761 0.18675884
0.36884259 0.36833980 0.35342551
0.36884259 0.43625761 0.10342551
0.24504837 0.64068734 0.26633332
0.24565579 0.16269476 0.18728994
0.36842023 0.64181158 0.35210805
0.37065318 0.16269906 0.10273998
0.24393301 0.23222994 0.26914045
0.24373246 0.57153525 0.18590241
0.36894476 0.23230683 0.35406858
0.36919968 0.57207464 0.10232698
0.24384259 0.50417541 0.27009218
0.24384259 0.30042200 0.18675884
0.36884259 0.50417541 0.35342551
0.36884259 0.30042200 0.10342551
0.24384259 0.36833980 0.60342551
0.24384259 0.43625761 0.52009218
0.36884259 0.36833980 0.68675884
0.36884259 0.43625761 0.43675884
0.24812353 0.64152657 0.60648574
0.24593381 0.16280207 0.52054213
0.37149074 0.63978093 0.69207122
0.37089797 0.16281820 0.43597333
0.24388731 0.23224243 0.60257690
0.24416882 0.57313350 0.52092724
0.36890885 0.23224067 0.68751825
0.36910805 0.57279706 0.43565405
0.24384259 0.50417541 0.60342551
0.24384259 0.30042200 0.52009218
0.36884259 0.50417541 0.68675884
0.36884259 0.30042200 0.43675884
0.24384259 0.36833980 0.93675884
0.24384259 0.43625761 0.85342551
0.36884259 0.36833980 0.02009218
0.36884259 0.43625761 0.77009218
0.24568143 0.64150116 0.93693493
0.24588064 0.16280504 0.85392979
0.37113023 0.64164670 0.02082809
0.37090303 0.16274418 0.76937208
0.24390579 0.23224279 0.93600990
0.24393434 0.57206869 0.85498898
0.36890795 0.23224868 0.02092329
0.36983572 0.57091048 0.77201691
0.24384259 0.50417541 0.93675884
0.24384259 0.30042200 0.85342551
0.36884259 0.50417541 0.02009218
0.36884259 0.30042200 0.77009218
0.49384259 0.36833980 0.27009218
0.49384259 0.43625761 0.18675884
0.61884259 0.36833980 0.35342551
0.61884259 0.43625761 0.10342551
0.49488368 0.64194977 0.26944521
0.49565923 0.16270313 0.18726668
0.62123818 0.64115875 0.35199146
0.62066291 0.16269804 0.10273645
0.49391950 0.23223042 0.26913523
0.49391373 0.57232505 0.18767480
0.61894237 0.23230753 0.35406516
0.61889688 0.57213322 0.10270350
0.49384259 0.50417541 0.27009218
0.49384259 0.30042200 0.18675884
0.61884259 0.50417541 0.35342551
0.61884259 0.30042200 0.10342551
0.49384259 0.36833980 0.60342551
0.49384259 0.43625761 0.52009218
0.61884259 0.36833980 0.68675884
0.61884259 0.43625761 0.43675884
0.49507094 0.64299336 0.60682381
0.49593360 0.16278894 0.52050304
0.62190581 0.64131238 0.68851424
0.62092748 0.16282818 0.43598876
0.49387927 0.23222526 0.60252072
0.99461218 0.57235995 0.52057362
0.61886339 0.23225058 0.68751151
0.61859535 0.57254879 0.43615270
0.49384259 0.50417541 0.60342551
0.49384259 0.30042200 0.52009218
0.61884259 0.50417541 0.68675884
0.61884259 0.30042200 0.43675884
0.49384259 0.36833980 0.93675884
0.49384259 0.43625761 0.85342551
0.61884259 0.36833980 0.02009218
0.61884259 0.43625761 0.77009218
0.49635851 0.64156309 0.93676866
0.49587325 0.16279524 0.85390870
0.62121688 0.64157463 0.02098443
0.62090767 0.16275983 0.76938389
0.49390654 0.23223523 0.93596086
0.99395830 0.57207766 0.85427199
0.61888514 0.23224682 0.02092401
0.61943851 0.57187571 0.76978842
0.49384259 0.50417541 0.93675884
0.49384259 0.30042200 0.85342551
0.61884259 0.50417541 0.02009218
0.61884259 0.30042200 0.77009218
0.74384259 0.36833980 0.27009218
0.74384259 0.43625761 0.18675884
0.86884259 0.36833980 0.35342551
0.86884259 0.43625761 0.10342551
0.74631832 0.64088961 0.26830386
0.74566185 0.16269897 0.18727693
0.87121745 0.64136370 0.35322902
0.87066673 0.16269531 0.10273720
0.74393301 0.23222994 0.26914045
0.74437153 0.57177952 0.18662180
0.86894476 0.23230683 0.35406858
0.86891855 0.57196828 0.10187138
0.74384259 0.50417541 0.27009218
0.74384259 0.30042200 0.18675884
0.86884259 0.50417541 0.35342551
0.86884259 0.30042200 0.10342551
0.74384259 0.36833980 0.60342551
0.74384259 0.43625761 0.52009218
0.86884259 0.36833980 0.68675884
0.86884259 0.43625761 0.43675884
0.74652688 0.64133163 0.60332206
0.74594547 0.16279149 0.52055864
0.87211126 0.64171135 0.68700351
0.87090367 0.16280460 0.43597359
0.74388731 0.23224243 0.60257690
0.74406951 0.57219549 0.52073253
0.86890885 0.23224067 0.68751825
0.86922175 0.57225414 0.43598921
0.74384259 0.50417541 0.60342551
0.74384259 0.30042200 0.52009218
0.86884259 0.50417541 0.68675884
0.86884259 0.30042200 0.43675884
0.74384259 0.36833980 0.93675884
0.74384259 0.43625761 0.85342551
0.86884259 0.36833980 0.02009218
0.86884259 0.43625761 0.77009218
0.74604176 0.64151152 0.93611011
0.74588049 0.16280349 0.85393666
0.87074307 0.64147595 0.02037623
0.87090106 0.16273979 0.76938177
0.74390579 0.23224279 0.93600990
0.74443278 0.57212535 0.85419112
0.86890795 0.23224868 0.02092329
0.86934144 0.57229042 0.76906623
0.74384259 0.50417541 0.93675884
0.74384259 0.30042200 0.85342551
0.86884259 0.50417541 0.02009218
0.86884259 0.30042200 0.77009218
0.43515412 0.77839028 0.56727887
0.00089681 0.11692299 0.25309564
0.12588943 0.11694175 0.03691127
0.00106706 0.11695042 0.58626589
0.12594715 0.11703714 0.37015762
0.00094950 0.11697804 0.91966778
0.12606253 0.11699341 0.70356463
0.25090182 0.11692003 0.25308222
0.37587344 0.11694155 0.03690937
0.25108053 0.11701184 0.58632082
0.37592406 0.11705235 0.37013463
0.25093667 0.11698779 0.91967344
0.37606226 0.11695242 0.70359818
0.99986527 0.68675824 0.20154460
0.12390920 0.69137477 0.40504867
0.00560993 0.68764037 0.53823992
0.12566133 0.68693203 0.75451710
0.00064524 0.68737641 0.87034603
0.12477576 0.68761428 0.08579587
0.25127124 0.68665563 0.20063951
0.36850101 0.68841204 0.41412840
0.25503170 0.68752712 0.54349798
0.37611350 0.68585438 0.75775444
0.25009912 0.68743952 0.87124335
0.37617691 0.68745267 0.08636739
0.50088992 0.11694015 0.25309309
0.62586471 0.11693568 0.03691852
0.50106833 0.11699830 0.58629386
0.62591741 0.11705858 0.37014766
0.50092542 0.11699050 0.91967787
0.62605351 0.11697431 0.70359304
0.75087875 0.11692703 0.25307954
0.87588075 0.11694207 0.03690802
0.75104377 0.11695515 0.58626680
0.87590104 0.11701628 0.37017747
0.75092291 0.11698341 0.91966923
0.87603894 0.11695060 0.70360533
0.50100131 0.68767238 0.20338937
0.63287147 0.68691378 0.41617590
0.49361195 0.69174307 0.54960402
0.62782183 0.68664650 0.75541662
0.50171137 0.68733477 0.87104371
0.62608468 0.68742184 0.08663774
0.75116990 0.68708383 0.20316234
0.87759668 0.68703778 0.41915418
0.75077833 0.68697209 0.53725589
0.87645076 0.68751470 0.75300359
0.75174864 0.68735714 0.87063324
0.87504490 0.68747057 0.08562372
0.35220850 0.78115159 0.53894140
0.47720099 0.77433297 0.64528876
0.50143135 0.79386737 0.49434129
0.26543299 0.80856094 0.61422312
0.45192564 0.11443893 0.29290361
0.07694624 0.11441036 0.99709935
0.45210861 0.11448723 0.62608286
0.07694660 0.11450898 0.33039779
0.45195227 0.11447688 0.95945213
0.07711188 0.11448152 0.66376210
0.20193953 0.11439768 0.29288802
0.32693346 0.11442384 0.99708896
0.20211890 0.11450198 0.62610953
0.32692701 0.11453474 0.33036367
0.20195960 0.11446281 0.95944157
0.32712681 0.11446783 0.66377155
0.45207533 0.69014949 0.16348668
0.08998544 0.69262687 0.45604344
0.07646349 0.68918390 0.79423205
0.45257728 0.68920328 0.83095912
0.07590575 0.68982677 0.12597623
0.20173418 0.68980326 0.16160159
0.32275095 0.68911217 0.45692496
0.32675285 0.68832549 0.79734229
0.20123960 0.68946296 0.83110440
0.32700403 0.68960424 0.12639154
0.16117223 0.80437699 0.68465984
0.19858322 0.88852131 0.67263263
0.95193161 0.11438970 0.29288924
0.57693324 0.11442329 0.99708936
0.95211258 0.11443555 0.62605154
0.57693165 0.11456870 0.33035879
0.95197064 0.11443957 0.95942653
0.57711760 0.11450164 0.66376874
0.70192614 0.11443025 0.29289834
0.82694234 0.11441240 0.99709240
0.70211172 0.11447396 0.62608888
0.82692697 0.11451339 0.33038579
0.70195492 0.11445609 0.95944232
0.82710416 0.11445280 0.66378931
0.95076025 0.68948519 0.16193244
0.58865109 0.70323083 0.44040990
0.95872302 0.69022374 0.49664639
0.57839584 0.68926133 0.79469427
0.95179700 0.68982311 0.83034083
0.57709590 0.68984873 0.12648766
0.70205616 0.68961476 0.16351065
0.82937266 0.68944940 0.45952733
0.36644037 0.74328581 0.55515154
0.82755509 0.68974296 0.79292540
0.70297650 0.68947024 0.83029050
0.82629453 0.68975382 0.12578043
0.56081614 0.80385912 0.67519172
0.49190469 0.82953443 0.65486591
0.52238087 0.83435748 0.80320926
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