vasp
6.1.1
19Jun20 (build Jun 25 2020 02:42:34) complex parallel
Lin64
2022 01 24
14:43:17
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
1.11000000 0.73000000 0.72000000
Auto
1
0.20000000
1
F
F
2
Normal (blocked Davidson)
60
1
0.00001000
1
12.54222000 0.00000000 0.00000000
0.00000000 8.36148000 0.00000000
0.00000000 0.00000000 33.39015000
3501.67583981
0.07973070 0.00000000 0.00000000
0.00000000 0.11959605 0.00000000
0.00000000 0.00000000 0.02994895
0.99987866 0.25003502 0.64851328
0.16667427 0.99995622 0.35188576
0.00001526 0.24991181 0.56270788
0.16668479 0.99993534 0.43767634
0.99998504 0.24994704 0.48083935
0.16669167 0.99997747 0.51954253
0.99998774 0.24995422 0.40088229
0.16662226 0.00012579 0.59948010
0.99999177 0.24994917 0.32422936
0.16640748 0.00032163 0.67613709
0.00008320 0.74985854 0.64851427
0.16667210 0.49994930 0.35188589
0.99995006 0.74999044 0.56270799
0.16668403 0.49992171 0.43767505
0.99998255 0.74995931 0.48083892
0.16665709 0.49996620 0.51953903
0.99999100 0.74995615 0.40088222
0.16663339 0.49998164 0.59948145
0.99999205 0.74995014 0.32422893
0.16658574 0.50000448 0.67613574
0.33332260 0.24999614 0.64860456
0.49999051 0.99995034 0.35190125
0.33337288 0.25017183 0.56278376
0.49998073 0.99993541 0.43767767
0.33336979 0.24998846 0.48088100
0.49998432 0.99995095 0.51953689
0.33333517 0.24994587 0.40089960
0.49998524 0.99995284 0.59950900
0.33332332 0.24995456 0.32422648
0.49998799 0.99994675 0.67615680
0.33292944 0.75054952 0.64838745
0.49999070 0.49995165 0.35191752
0.33334827 0.74991728 0.56269971
0.49998230 0.49992894 0.43771879
0.33333925 0.74993259 0.48085386
0.49998118 0.49994593 0.51964558
0.33332745 0.74993018 0.40089127
0.49999114 0.49997289 0.59973551
0.33332247 0.74994193 0.32422527
0.49999088 0.49997323 0.67614746
0.66704325 0.24938995 0.64838958
0.83330614 0.99993153 0.35188900
0.66662211 0.24998761 0.56270221
0.83329034 0.99997244 0.43767786
0.66662805 0.24993848 0.48085567
0.83326940 0.99991680 0.51954489
0.66664470 0.24997096 0.40089208
0.83333059 0.99976896 0.59948269
0.66666163 0.24995607 0.32422627
0.83354634 0.99955999 0.67613436
0.66658561 0.74979042 0.64861284
0.83330776 0.49993659 0.35188983
0.66657649 0.74971502 0.56279054
0.83328873 0.49998527 0.43767621
0.66659847 0.74989979 0.48088258
0.83330237 0.49993676 0.51953956
0.66663950 0.74995662 0.40090081
0.83332961 0.49991828 0.59948246
0.66666107 0.74994533 0.32422836
0.83339061 0.49990132 0.67613562
0.09868674 0.39781104 0.64135121
0.26521421 0.35183712 0.35898375
0.06815248 0.14812563 0.35898494
0.23459645 0.10239747 0.64139203
0.10159800 0.40245930 0.56053152
0.26822252 0.34739432 0.43982605
0.06513349 0.15253776 0.43981160
0.23179379 0.09756742 0.56055531
0.10177240 0.40284380 0.47944159
0.26847437 0.34714553 0.52092839
0.06489067 0.15284774 0.52089502
0.23157503 0.09709734 0.47945243
0.10101122 0.40166188 0.39768540
0.26784030 0.34859486 0.60272265
0.06564926 0.15164039 0.60263301
0.23231828 0.09827216 0.39768896
0.09142868 0.38749136 0.31326300
0.25821127 0.36287596 0.68714110
0.07470050 0.13742950 0.68702926
0.24185368 0.11247368 0.31325516
0.09865610 0.89802909 0.64130653
0.26521026 0.85183061 0.35897991
0.06814984 0.64812302 0.35898466
0.23442596 0.60232112 0.64131309
0.10159160 0.90248977 0.56052619
0.26821421 0.84738288 0.43981664
0.06512626 0.65253122 0.43981132
0.23171474 0.59758891 0.56053660
0.10177338 0.90285056 0.47944206
0.26846183 0.84706582 0.52090831
0.06484789 0.65284846 0.52089733
0.23155138 0.59710136 0.47944806
0.10100932 0.90166884 0.39768544
0.26770217 0.84836385 0.60266406
0.06555125 0.65161242 0.60264391
0.23231407 0.59826617 0.39768891
0.09142692 0.88749257 0.31326367
0.25797242 0.86306090 0.68708191
0.07497753 0.63718461 0.68705328
0.24185347 0.61246511 0.31325649
0.43188283 0.39788554 0.64177500
0.59860124 0.35184216 0.35900041
0.40138352 0.14804556 0.35899313
0.56822717 0.10162654 0.64133267
0.43490854 0.40258078 0.56071489
0.60150579 0.34737474 0.43982963
0.39847716 0.15253584 0.43983001
0.56515523 0.09736092 0.56055994
0.43509892 0.40285646 0.47949230
0.60171684 0.34705315 0.52092933
0.39827316 0.15294741 0.52093680
0.56488883 0.09705451 0.47945067
0.43431420 0.40165606 0.39770312
0.60099712 0.34825803 0.60274701
0.39907996 0.15202797 0.60273057
0.56566466 0.09823797 0.39769000
0.42484769 0.38740629 0.31327599
0.59178287 0.36236922 0.68698820
0.40854741 0.13732512 0.68712855
0.57513665 0.11249965 0.31327743
0.43174136 0.89831176 0.64132508
0.59859434 0.85184429 0.35899391
0.40137666 0.64804427 0.35899903
0.56802462 0.60193744 0.64177268
0.43481294 0.90254251 0.56055890
0.60149481 0.84736205 0.43983140
0.39846522 0.65252138 0.43982943
0.56504852 0.59730790 0.56071352
0.43507835 0.90283990 0.47945091
0.60169075 0.84694579 0.52093935
0.39824992 0.65283856 0.52092862
0.56486536 0.59703678 0.47949286
0.43430823 0.90164914 0.39768924
0.60086646 0.84785300 0.60273633
0.39896354 0.65164183 0.60274481
0.56565686 0.59823452 0.39770410
0.42484567 0.88739309 0.31327559
0.59141790 0.86255644 0.68713399
0.40823015 0.63765640 0.68698485
0.57513264 0.61248680 0.31328052
0.76556699 0.39756474 0.64130969
0.93183586 0.35177394 0.35898405
0.73476893 0.14805839 0.35898204
0.90130350 0.10186728 0.64130809
0.76825097 0.40230722 0.56053762
0.93484579 0.34737267 0.43981185
0.73175721 0.15251242 0.43981692
0.89837144 0.09740003 0.56052765
0.76841473 0.40279337 0.47944845
0.93511601 0.34705199 0.52089835
0.73150667 0.15282763 0.52090972
0.89819354 0.09704518 0.47944348
0.76766619 0.40162619 0.39768948
0.93442079 0.34828821 0.60264331
0.73226225 0.15154034 0.60266511
0.89896941 0.09822980 0.39768646
0.75812871 0.38743046 0.31325878
0.92498818 0.36272308 0.68705894
0.74199362 0.13684629 0.68708749
0.90855998 0.11240843 0.31326495
0.76534527 0.89748122 0.64139385
0.93183392 0.85177249 0.35898436
0.73476515 0.64805346 0.35898564
0.90128195 0.60208332 0.64135003
0.76816437 0.90231727 0.56055854
0.93484059 0.84736700 0.43981187
0.73174698 0.65250258 0.43982732
0.89836287 0.59744510 0.56053291
0.76839401 0.90279689 0.47945380
0.93507323 0.84704792 0.52089555
0.73148221 0.65274452 0.52093176
0.89819285 0.59705933 0.47944276
0.76766194 0.90162158 0.39768993
0.93431668 0.84825543 0.60263393
0.73209655 0.65127346 0.60272931
0.89896638 0.59823534 0.39768608
0.75812806 0.88742281 0.31325661
0.92525669 0.86245851 0.68703020
0.74176914 0.63701889 0.68714457
0.90855839 0.61240970 0.31326530
0.47370307 0.43691933 0.93893839
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167
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180
181
2 2 1
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.50000000 0.50000000 0.00000000
0.25000000
0.25000000
0.25000000
0.25000000
No title
F
normal
400.00000000
613.61400000
0.00001000
38
10
580
-1
-1
967.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000
-100
2
F
0
2
1
1
F
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 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 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 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 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
60
-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
64
42
168
128
84
336
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 0.72000000
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
2
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 16.00000000 18.99800000
0.00000000 0.00000000 0.00000000
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
11.60776521
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
60
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
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
181
3
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
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
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
F 3
type
atomspertype
element
mass
valence
pseudopotential
60Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
120O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1F 18.99800000 7.00000000 PAW_PBE F 08Apr2002
12.54222000 0.00000000 0.00000000
0.00000000 8.36148000 0.00000000
0.00000000 0.00000000 33.39015000
3501.67583981
0.07973070 0.00000000 0.00000000
0.00000000 0.11959605 0.00000000
0.00000000 0.00000000 0.02994895
0.99987866 0.25003502 0.64851328
0.16667427 0.99995622 0.35188576
0.00001526 0.24991181 0.56270788
0.16668479 0.99993534 0.43767634
0.99998504 0.24994704 0.48083935
0.16669167 0.99997747 0.51954253
0.99998774 0.24995422 0.40088229
0.16662226 0.00012579 0.59948010
0.99999177 0.24994917 0.32422936
0.16640748 0.00032163 0.67613709
0.00008320 0.74985854 0.64851427
0.16667210 0.49994930 0.35188589
0.99995006 0.74999044 0.56270799
0.16668403 0.49992171 0.43767505
0.99998255 0.74995931 0.48083892
0.16665709 0.49996620 0.51953903
0.99999100 0.74995615 0.40088222
0.16663339 0.49998164 0.59948145
0.99999205 0.74995014 0.32422893
0.16658574 0.50000448 0.67613574
0.33332260 0.24999614 0.64860456
0.49999051 0.99995034 0.35190125
0.33337288 0.25017183 0.56278376
0.49998073 0.99993541 0.43767767
0.33336979 0.24998846 0.48088100
0.49998432 0.99995095 0.51953689
0.33333517 0.24994587 0.40089960
0.49998524 0.99995284 0.59950900
0.33332332 0.24995456 0.32422648
0.49998799 0.99994675 0.67615680
0.33292944 0.75054952 0.64838745
0.49999070 0.49995165 0.35191752
0.33334827 0.74991728 0.56269971
0.49998230 0.49992894 0.43771879
0.33333925 0.74993259 0.48085386
0.49998118 0.49994593 0.51964558
0.33332745 0.74993018 0.40089127
0.49999114 0.49997289 0.59973551
0.33332247 0.74994193 0.32422527
0.49999088 0.49997323 0.67614746
0.66704325 0.24938995 0.64838958
0.83330614 0.99993153 0.35188900
0.66662211 0.24998761 0.56270221
0.83329034 0.99997244 0.43767786
0.66662805 0.24993848 0.48085567
0.83326940 0.99991680 0.51954489
0.66664470 0.24997096 0.40089208
0.83333059 0.99976896 0.59948269
0.66666163 0.24995607 0.32422627
0.83354634 0.99955999 0.67613436
0.66658561 0.74979042 0.64861284
0.83330776 0.49993659 0.35188983
0.66657649 0.74971502 0.56279054
0.83328873 0.49998527 0.43767621
0.66659847 0.74989979 0.48088258
0.83330237 0.49993676 0.51953956
0.66663950 0.74995662 0.40090081
0.83332961 0.49991828 0.59948246
0.66666107 0.74994533 0.32422836
0.83339061 0.49990132 0.67613562
0.09868674 0.39781104 0.64135121
0.26521421 0.35183712 0.35898375
0.06815248 0.14812563 0.35898494
0.23459645 0.10239747 0.64139203
0.10159800 0.40245930 0.56053152
0.26822252 0.34739432 0.43982605
0.06513349 0.15253776 0.43981160
0.23179379 0.09756742 0.56055531
0.10177240 0.40284380 0.47944159
0.26847437 0.34714553 0.52092839
0.06489067 0.15284774 0.52089502
0.23157503 0.09709734 0.47945243
0.10101122 0.40166188 0.39768540
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