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
0.99936573 0.25028394 0.64927247
0.16665551 0.99972116 0.35269294
0.00008043 0.24955510 0.56340793
0.16667446 0.99980104 0.43845582
0.99989501 0.24971083 0.48156328
0.16681150 0.99993243 0.52030265
0.99992935 0.24977682 0.40163545
0.16636292 0.00081335 0.60018627
0.99994959 0.24974317 0.32498231
0.16536313 0.00187213 0.67674200
0.00041931 0.74921625 0.64926896
0.16664618 0.49968088 0.35269453
0.99971340 0.74994759 0.56340652
0.16667272 0.49973377 0.43845115
0.99988115 0.74977361 0.48156099
0.16663659 0.49987897 0.52028571
0.99994560 0.74978831 0.40163455
0.16643439 0.50000352 0.60019050
0.99995098 0.74974945 0.32497974
0.16641654 0.50018373 0.67676122
0.33346039 0.25010255 0.64980888
0.49994027 0.99975658 0.35274111
0.33359837 0.25090028 0.56379677
0.49991594 0.99974823 0.43851926
0.33347998 0.25001253 0.48176068
0.49989451 0.99970326 0.52037866
0.33331994 0.24980652 0.40172534
0.49990385 0.99975902 0.60031320
0.33333834 0.24979144 0.32503983
0.49991603 0.99975031 0.67686281
0.33124088 0.75292698 0.64855485
0.49994229 0.49976381 0.35283310
0.33351118 0.74952723 0.56337587
0.49991874 0.49975589 0.43873414
0.33333252 0.74979792 0.48161593
0.49988432 0.49970808 0.52096805
0.33328746 0.74972021 0.40167702
0.49997551 0.49986963 0.60161036
0.33333496 0.74972430 0.32502598
0.49981528 0.49965646 0.67750676
0.66856370 0.24674503 0.64857045
0.83323523 0.99975051 0.35269807
0.66631338 0.24998267 0.56338290
0.83316009 0.99972659 0.43845844
0.66647561 0.24966170 0.48162229
0.83296727 0.99956335 0.52031983
0.66655305 0.24977789 0.40168025
0.83336186 0.99864113 0.60020565
0.66655259 0.24973394 0.32503488
0.83436193 0.99757921 0.67673226
0.66603869 0.74886632 0.64983432
0.83325463 0.49979267 0.35270462
0.66612393 0.74857205 0.56383727
0.83315228 0.49979577 0.43845224
0.66632404 0.74946496 0.48176963
0.83314708 0.49965285 0.52029010
0.66651938 0.74967839 0.40172504
0.83335578 0.49949318 0.60020080
0.66655118 0.74967659 0.32504761
0.83342386 0.49933225 0.67675660
0.09840704 0.39772577 0.64194531
0.26521112 0.35168415 0.35975991
0.06811265 0.14788574 0.35972104
0.23417975 0.10362241 0.64204279
0.10168956 0.40235062 0.56117156
0.26824976 0.34730433 0.44062449
0.06507639 0.15236391 0.44053737
0.23196763 0.09776558 0.56127877
0.10179545 0.40268814 0.48015173
0.26860713 0.34737428 0.52171511
0.06490283 0.15267096 0.52153815
0.23162804 0.09707094 0.48020886
0.10102722 0.40147566 0.39843377
0.26820366 0.34966894 0.60355605
0.06569051 0.15163076 0.60312177
0.23229908 0.09812179 0.39847103
0.09141052 0.38721112 0.31397610
0.25781130 0.36354667 0.68794632
0.07346051 0.13841098 0.68754285
0.24188606 0.11233922 0.31399287
0.09826261 0.89884555 0.64171007
0.26519654 0.85165673 0.35973523
0.06809805 0.64787434 0.35972018
0.23323562 0.60326631 0.64161257
0.10166213 0.90249761 0.56114770
0.26820839 0.84725613 0.44057258
0.06503873 0.65233341 0.44053530
0.23156872 0.59789898 0.56117702
0.10180017 0.90272233 0.48015225
0.26855299 0.84699940 0.52161652
0.06468384 0.65268434 0.52155118
0.23151055 0.59709545 0.48018126
0.10101992 0.90151020 0.39843196
0.26752935 0.84857037 0.60327301
0.06517186 0.65152079 0.60316240
0.23227652 0.59809226 0.39846715
0.09140236 0.88721598 0.31397690
0.25652055 0.86479609 0.68774879
0.07487824 0.63723016 0.68764380
0.24188546 0.61227331 0.31399589
0.43157530 0.39758895 0.64405044
0.59854639 0.35162447 0.35981683
0.40134992 0.14781705 0.35978499
0.56896796 0.09979985 0.64173316
0.43495527 0.40288617 0.56205169
0.60138758 0.34712570 0.44064607
0.39850599 0.15244455 0.44064025
0.56529689 0.09679819 0.56132046
0.43506370 0.40280373 0.48047738
0.60148454 0.34680302 0.52173073
0.39844483 0.15318366 0.52176992
0.56485417 0.09674841 0.48024683
0.43429133 0.40151607 0.39857270
0.60090947 0.34793325 0.60359364
0.39946780 0.15345585 0.60359278
0.56558908 0.09797542 0.39849233
0.42485126 0.38718600 0.31407490
0.59261223 0.36135052 0.68722838
0.40888601 0.13721722 0.68790733
0.57504738 0.11236923 0.31403848
0.43084506 0.89988305 0.64169870
0.59851178 0.85163566 0.35978748
0.40132052 0.64782374 0.35981042
0.56792235 0.60155690 0.64405647
0.43451295 0.90273192 0.56131514
0.60133480 0.84706031 0.44064362
0.39844632 0.65237489 0.44064466
0.56480227 0.59658671 0.56204798
0.43495525 0.90274133 0.48024428
0.60134866 0.84631366 0.52177970
0.39832752 0.65270446 0.52172966
0.56473349 0.59667359 0.48048122
0.43425904 0.90148113 0.39849044
0.60023979 0.84599824 0.60362020
0.39886823 0.65157476 0.60358732
0.56555047 0.59795846 0.39857371
0.42483477 0.88709710 0.31402863
0.59091254 0.86222317 0.68794638
0.40748666 0.63879304 0.68722911
0.57503174 0.61228387 0.31408060
0.76669740 0.39617329 0.64159977
0.93180879 0.35163193 0.35972086
0.73467899 0.14780990 0.35974668
0.90150984 0.10064967 0.64172189
0.76823533 0.40160394 0.56118048
0.93479316 0.34719817 0.44053692
0.73162364 0.15223837 0.44057675
0.89812936 0.09697100 0.56115742
0.76830046 0.40239795 0.48018301
0.93511100 0.34684834 0.52155279
0.73126267 0.15249630 0.52162349
0.89800656 0.09677142 0.48015666
0.76759239 0.40139136 0.39847048
0.93465770 0.34798051 0.60316209
0.73226808 0.15096323 0.60327829
0.89885180 0.09800318 0.39843456
0.75799946 0.38720883 0.31401081
0.92493646 0.36233368 0.68767081
0.74327910 0.13474417 0.68777091
0.90850260 0.11229670 0.31398335
0.76550846 0.89579510 0.64205406
0.93179897 0.85162530 0.35972085
0.73466113 0.64778875 0.35976791
0.90140708 0.60175051 0.64194117
0.76779780 0.90168811 0.56129501
0.93476601 0.84716885 0.44053746
0.73157068 0.65219222 0.44062902
0.89809215 0.59719149 0.56117997
0.76819082 0.90241381 0.48021653
0.93489079 0.84683782 0.52153907
0.73114649 0.65209141 0.52172999
0.89800561 0.59684038 0.48015492
0.76757075 0.90136379 0.39847506
0.93411249 0.84785849 0.60312655
0.73147131 0.64969572 0.60358634
0.89883607 0.59803148 0.39843400
0.75799917 0.88715542 0.31400381
0.92629091 0.86104474 0.68754082
0.74206685 0.63594838 0.68797396
0.90849318 0.61230110 0.31398706
0.48729520 0.47324604 0.80085194
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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
0.99936573 0.25028394 0.64927247
0.16665551 0.99972116 0.35269294
0.00008043 0.24955510 0.56340793
0.16667446 0.99980104 0.43845582
0.99989501 0.24971083 0.48156328
0.16681150 0.99993243 0.52030265
0.99992935 0.24977682 0.40163545
0.16636292 0.00081335 0.60018627
0.99994959 0.24974317 0.32498231
0.16536313 0.00187213 0.67674200
0.00041931 0.74921625 0.64926896
0.16664618 0.49968088 0.35269453
0.99971340 0.74994759 0.56340652
0.16667272 0.49973377 0.43845115
0.99988115 0.74977361 0.48156099
0.16663659 0.49987897 0.52028571
0.99994560 0.74978831 0.40163455
0.16643439 0.50000352 0.60019050
0.99995098 0.74974945 0.32497974
0.16641654 0.50018373 0.67676122
0.33346039 0.25010255 0.64980888
0.49994027 0.99975658 0.35274111
0.33359837 0.25090028 0.56379677
0.49991594 0.99974823 0.43851926
0.33347998 0.25001253 0.48176068
0.49989451 0.99970326 0.52037866
0.33331994 0.24980652 0.40172534
0.49990385 0.99975902 0.60031320
0.33333834 0.24979144 0.32503983
0.49991603 0.99975031 0.67686281
0.33124088 0.75292698 0.64855485
0.49994229 0.49976381 0.35283310
0.33351118 0.74952723 0.56337587
0.49991874 0.49975589 0.43873414
0.33333252 0.74979792 0.48161593
0.49988432 0.49970808 0.52096805
0.33328746 0.74972021 0.40167702
0.49997551 0.49986963 0.60161036
0.33333496 0.74972430 0.32502598
0.49981528 0.49965646 0.67750676
0.66856370 0.24674503 0.64857045
0.83323523 0.99975051 0.35269807
0.66631338 0.24998267 0.56338290
0.83316009 0.99972659 0.43845844
0.66647561 0.24966170 0.48162229
0.83296727 0.99956335 0.52031983
0.66655305 0.24977789 0.40168025
0.83336186 0.99864113 0.60020565
0.66655259 0.24973394 0.32503488
0.83436193 0.99757921 0.67673226
0.66603869 0.74886632 0.64983432
0.83325463 0.49979267 0.35270462
0.66612393 0.74857205 0.56383727
0.83315228 0.49979577 0.43845224
0.66632404 0.74946496 0.48176963
0.83314708 0.49965285 0.52029010
0.66651938 0.74967839 0.40172504
0.83335578 0.49949318 0.60020080
0.66655118 0.74967659 0.32504761
0.83342386 0.49933225 0.67675660
0.09840704 0.39772577 0.64194531
0.26521112 0.35168415 0.35975991
0.06811265 0.14788574 0.35972104
0.23417975 0.10362241 0.64204279
0.10168956 0.40235062 0.56117156
0.26824976 0.34730433 0.44062449
0.06507639 0.15236391 0.44053737
0.23196763 0.09776558 0.56127877
0.10179545 0.40268814 0.48015173
0.26860713 0.34737428 0.52171511
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