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
0.99949550 0.25019649 0.64908572
0.16665638 0.99978949 0.35250121
0.00006687 0.24962724 0.56323670
0.16666911 0.99983148 0.43826912
0.99991466 0.24975731 0.48138429
0.16678243 0.99993937 0.52010923
0.99993324 0.24980679 0.40146356
0.16639762 0.00066828 0.60000705
0.99996237 0.24979868 0.32478831
0.16561987 0.00143980 0.67660314
0.00033055 0.74939090 0.64907745
0.16664435 0.49975964 0.35250236
0.99975745 0.74996363 0.56323387
0.16666303 0.49977263 0.43826320
0.99990490 0.74980450 0.48138161
0.16663953 0.49989146 0.52009610
0.99994673 0.74981677 0.40146299
0.16645285 0.49999790 0.60001298
0.99996211 0.74980756 0.32478650
0.16641572 0.50013432 0.67660901
0.33336034 0.25000497 0.64947280
0.49995197 0.99979347 0.35253874
0.33354111 0.25072510 0.56352474
0.49993525 0.99978410 0.43831471
0.33346783 0.25000125 0.48151583
0.49992441 0.99977732 0.52015638
0.33331905 0.24983790 0.40152082
0.49992572 0.99981695 0.60011013
0.33332379 0.24983090 0.32484395
0.49993359 0.99977951 0.67667509
0.33159296 0.75238542 0.64847733
0.49995402 0.49980997 0.35261743
0.33345140 0.74965325 0.56320021
0.49993045 0.49980974 0.43847720
0.33334903 0.74983101 0.48141011
0.49990104 0.49975857 0.52063005
0.33328603 0.74977168 0.40148266
0.49998595 0.49991622 0.60108644
0.33332267 0.74976980 0.32483293
0.49989631 0.49978439 0.67686680
0.66826032 0.24735188 0.64849172
0.83327006 0.99979843 0.35250513
0.66641371 0.24997012 0.56321008
0.83319959 0.99978820 0.43827365
0.66650471 0.24975960 0.48141502
0.83304145 0.99965428 0.52011698
0.66658354 0.24982312 0.40148547
0.83338332 0.99890636 0.60002461
0.66658636 0.24978249 0.32484223
0.83416571 0.99809407 0.67659490
0.66624225 0.74916715 0.64949930
0.83327913 0.49982373 0.35250892
0.66624933 0.74887413 0.56355861
0.83319312 0.49984187 0.43826748
0.66637534 0.74958283 0.48152652
0.83318418 0.49972512 0.52009613
0.66656524 0.74975111 0.40152372
0.83337370 0.49959233 0.60001812
0.66658468 0.74973190 0.32485247
0.83346200 0.49947976 0.67660549
0.09848527 0.39772517 0.64179430
0.26520617 0.35172588 0.35956529
0.06812166 0.14794972 0.35953193
0.23429598 0.10330904 0.64189004
0.10166523 0.40236861 0.56101362
0.26824287 0.34732548 0.44042555
0.06509070 0.15240851 0.44035880
0.23192975 0.09772318 0.56110323
0.10179132 0.40271934 0.47997611
0.26857899 0.34731269 0.52152173
0.06490104 0.15271594 0.52138028
0.23161298 0.09708554 0.48002153
0.10102254 0.40152374 0.39824787
0.26814065 0.34940010 0.60336333
0.06567275 0.15164396 0.60300584
0.23230469 0.09815640 0.39827633
0.09141227 0.38727978 0.31379399
0.25794811 0.36342744 0.68776437
0.07376914 0.13818488 0.68741481
0.24187575 0.11237040 0.31380496
0.09836576 0.89862547 0.64160839
0.26519556 0.85170247 0.35954528
0.06811043 0.64794110 0.35953108
0.23357853 0.60304516 0.64155539
0.10164505 0.90248871 0.56099449
0.26821065 0.84728823 0.44038530
0.06506040 0.65238353 0.44035710
0.23161238 0.59782815 0.56102461
0.10179577 0.90274906 0.47997696
0.26853009 0.84701078 0.52144218
0.06472336 0.65272491 0.52139044
0.23151949 0.59710229 0.48000015
0.10101740 0.90155255 0.39824693
0.26759489 0.84850608 0.60313277
0.06526655 0.65154838 0.60303958
0.23228576 0.59813137 0.39827300
0.09140584 0.88728339 0.31379478
0.25693781 0.86431556 0.68757462
0.07489920 0.63723297 0.68750103
0.24187502 0.61231896 0.31380755
0.43156538 0.39753304 0.64344464
0.59856006 0.35168287 0.35960962
0.40135883 0.14787508 0.35958366
0.56879533 0.10032691 0.64164732
0.43494681 0.40281068 0.56173511
0.60141297 0.34719174 0.44044076
0.39849949 0.15245777 0.44043828
0.56526597 0.09695890 0.56113545
0.43507048 0.40281940 0.48023233
0.60153943 0.34686117 0.52153589
0.39840360 0.15313488 0.52156525
0.56486328 0.09683119 0.48004823
0.43429655 0.40155386 0.39835351
0.60092182 0.34802555 0.60341772
0.39937361 0.15312028 0.60339308
0.56560515 0.09803749 0.39829086
0.42484680 0.38723205 0.31387303
0.59227013 0.36177084 0.68723459
0.40884071 0.13728779 0.68774018
0.57507220 0.11240464 0.31384637
0.43105256 0.89942499 0.64161905
0.59853217 0.85169016 0.35958492
0.40133474 0.64787886 0.35960521
0.56804337 0.60180404 0.64343860
0.43458135 0.90266751 0.56113046
0.60137022 0.84713662 0.44044063
0.39845135 0.65240588 0.44044083
0.56485999 0.59677234 0.56173038
0.43498376 0.90276423 0.48004709
0.60143440 0.84647100 0.52157214
0.39830948 0.65274356 0.52153328
0.56476463 0.59676701 0.48023584
0.43426961 0.90152589 0.39828829
0.60039274 0.84643673 0.60341527
0.39890080 0.65158549 0.60341105
0.56557515 0.59802438 0.39835528
0.42483390 0.88715998 0.31383841
0.59100823 0.86226859 0.68776645
0.40779136 0.63833294 0.68723247
0.57505756 0.61233364 0.31387915
0.76636654 0.39651084 0.64154581
0.93181876 0.35166762 0.35953319
0.73470879 0.14786981 0.35955510
0.90145071 0.10096778 0.64161806
0.76823093 0.40177569 0.56102726
0.93480376 0.34724380 0.44035877
0.73165686 0.15230983 0.44038799
0.89818641 0.09708751 0.56100164
0.76832732 0.40249697 0.48000157
0.93510923 0.34690031 0.52139223
0.73131948 0.15258531 0.52144699
0.89804826 0.09684222 0.47998126
0.76760825 0.40145031 0.39827600
0.93459820 0.34805412 0.60303976
0.73224351 0.15112225 0.60313738
0.89887895 0.09805437 0.39824920
0.75803397 0.38726208 0.31382060
0.92495457 0.36242112 0.68752244
0.74290463 0.13532308 0.68759296
0.90851605 0.11232838 0.31380058
0.76545237 0.89621529 0.64189969
0.93181106 0.85166244 0.35953335
0.73469494 0.64785245 0.35957266
0.90136656 0.60185279 0.64179056
0.76788594 0.90184075 0.56111797
0.93478193 0.84722059 0.44035918
0.73161561 0.65227061 0.44042948
0.89815882 0.59726834 0.56101991
0.76824085 0.90251047 0.48002674
0.93493470 0.84689052 0.52138081
0.73122219 0.65225530 0.52153468
0.89804636 0.59689870 0.47997970
0.76759095 0.90142787 0.39828006
0.93417178 0.84794552 0.60300993
0.73159617 0.65008795 0.60338936
0.89886652 0.59807694 0.39824883
0.75803242 0.88721769 0.31381503
0.92603231 0.86138212 0.68741360
0.74195558 0.63616440 0.68778022
0.90850866 0.61233091 0.31380325
0.48394694 0.46412601 0.83535767
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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
0.99949550 0.25019649 0.64908572
0.16665638 0.99978949 0.35250121
0.00006687 0.24962724 0.56323670
0.16666911 0.99983148 0.43826912
0.99991466 0.24975731 0.48138429
0.16678243 0.99993937 0.52010923
0.99993324 0.24980679 0.40146356
0.16639762 0.00066828 0.60000705
0.99996237 0.24979868 0.32478831
0.16561987 0.00143980 0.67660314
0.00033055 0.74939090 0.64907745
0.16664435 0.49975964 0.35250236
0.99975745 0.74996363 0.56323387
0.16666303 0.49977263 0.43826320
0.99990490 0.74980450 0.48138161
0.16663953 0.49989146 0.52009610
0.99994673 0.74981677 0.40146299
0.16645285 0.49999790 0.60001298
0.99996211 0.74980756 0.32478650
0.16641572 0.50013432 0.67660901
0.33336034 0.25000497 0.64947280
0.49995197 0.99979347 0.35253874
0.33354111 0.25072510 0.56352474
0.49993525 0.99978410 0.43831471
0.33346783 0.25000125 0.48151583
0.49992441 0.99977732 0.52015638
0.33331905 0.24983790 0.40152082
0.49992572 0.99981695 0.60011013
0.33332379 0.24983090 0.32484395
0.49993359 0.99977951 0.67667509
0.33159296 0.75238542 0.64847733
0.49995402 0.49980997 0.35261743
0.33345140 0.74965325 0.56320021
0.49993045 0.49980974 0.43847720
0.33334903 0.74983101 0.48141011
0.49990104 0.49975857 0.52063005
0.33328603 0.74977168 0.40148266
0.49998595 0.49991622 0.60108644
0.33332267 0.74976980 0.32483293
0.49989631 0.49978439 0.67686680
0.66826032 0.24735188 0.64849172
0.83327006 0.99979843 0.35250513
0.66641371 0.24997012 0.56321008
0.83319959 0.99978820 0.43827365
0.66650471 0.24975960 0.48141502
0.83304145 0.99965428 0.52011698
0.66658354 0.24982312 0.40148547
0.83338332 0.99890636 0.60002461
0.66658636 0.24978249 0.32484223
0.83416571 0.99809407 0.67659490
0.66624225 0.74916715 0.64949930
0.83327913 0.49982373 0.35250892
0.66624933 0.74887413 0.56355861
0.83319312 0.49984187 0.43826748
0.66637534 0.74958283 0.48152652
0.83318418 0.49972512 0.52009613
0.66656524 0.74975111 0.40152372
0.83337370 0.49959233 0.60001812
0.66658468 0.74973190 0.32485247
0.83346200 0.49947976 0.67660549
0.09848527 0.39772517 0.64179430
0.26520617 0.35172588 0.35956529
0.06812166 0.14794972 0.35953193
0.23429598 0.10330904 0.64189004
0.10166523 0.40236861 0.56101362
0.26824287 0.34732548 0.44042555
0.06509070 0.15240851 0.44035880
0.23192975 0.09772318 0.56110323
0.10179132 0.40271934 0.47997611
0.26857899 0.34731269 0.52152173
0.06490104 0.15271594 0.52138028
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