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
0.99924203 0.25039705 0.64952301
0.16667166 0.99968472 0.35288826
0.00010200 0.24948353 0.56357419
0.16668108 0.99974630 0.43863704
0.99987990 0.24967584 0.48173983
0.16687612 0.99987277 0.52050446
0.99991638 0.24973728 0.40181412
0.16644662 0.00085040 0.60039950
0.99994535 0.24969840 0.32515892
0.16514555 0.00227201 0.67687432
0.00052604 0.74897402 0.64951621
0.16665419 0.49964177 0.35289011
0.99967102 0.74994175 0.56357759
0.16667696 0.49967773 0.43863326
0.99985534 0.74974832 0.48173758
0.16667192 0.49985088 0.52049215
0.99993401 0.74974949 0.40181320
0.16649377 0.50009635 0.60042149
0.99994280 0.74970564 0.32515575
0.16662319 0.50031445 0.67688592
0.33404112 0.25077050 0.65029694
0.49992741 0.99969551 0.35293435
0.33370881 0.25118704 0.56405575
0.49990204 0.99970604 0.43873057
0.33350873 0.25003264 0.48197152
0.49986842 0.99967600 0.52062410
0.33332876 0.24979215 0.40193084
0.49987812 0.99976501 0.60059796
0.33335320 0.24976047 0.32522585
0.49989684 0.99971938 0.67702025
0.33174755 0.75234837 0.64896396
0.49993176 0.49970365 0.35305992
0.33363385 0.74936225 0.56363320
0.49989682 0.49971649 0.43896372
0.33333305 0.74977331 0.48183315
0.49985611 0.49964077 0.52133239
0.33329270 0.74968966 0.40188024
0.49994318 0.49982127 0.60262731
0.33334713 0.74967529 0.32520959
0.49937025 0.49888936 0.68149880
0.66804106 0.24730302 0.64897823
0.83321419 0.99974255 0.35289513
0.66614359 0.25006411 0.56364041
0.83313368 0.99967077 0.43864070
0.66642759 0.24961383 0.48183660
0.83287155 0.99951638 0.52051194
0.66651746 0.24970872 0.40188591
0.83324028 0.99853076 0.60042023
0.66652708 0.24969967 0.32521755
0.83450200 0.99704801 0.67687037
0.66538031 0.74804416 0.65032539
0.83322539 0.49977405 0.35290001
0.66596400 0.74820653 0.56409718
0.83312585 0.49973921 0.43863418
0.66623907 0.74934178 0.48198485
0.83307288 0.49958675 0.52049189
0.66648733 0.74960796 0.40193556
0.83329111 0.49929539 0.60042590
0.66652517 0.74963324 0.32523255
0.83319832 0.49909947 0.67687583
0.09827622 0.39773689 0.64207442
0.26521301 0.35164277 0.35992458
0.06810081 0.14783366 0.35988011
0.23404231 0.10398534 0.64214132
0.10169553 0.40233870 0.56131980
0.26825151 0.34728248 0.44079935
0.06506601 0.15232636 0.44069645
0.23199131 0.09784597 0.56142816
0.10179177 0.40264607 0.48031290
0.26861437 0.34740660 0.52188289
0.06490783 0.15262346 0.52167992
0.23164296 0.09707054 0.48037866
0.10102535 0.40142794 0.39859498
0.26813366 0.34988327 0.60366965
0.06570582 0.15157815 0.60320376
0.23229732 0.09808803 0.39864008
0.09140028 0.38714858 0.31413254
0.25747850 0.36344460 0.68807845
0.07316456 0.13860116 0.68763644
0.24189853 0.11230553 0.31415559
0.09810871 0.89909210 0.64178823
0.26519601 0.85160983 0.35989414
0.06808270 0.64782145 0.35987901
0.23256997 0.60329833 0.64154280
0.10164599 0.90252992 0.56127810
0.26820350 0.84722894 0.44074004
0.06501915 0.65229131 0.44069375
0.23146688 0.59792152 0.56129515
0.10179128 0.90268515 0.48031122
0.26855630 0.84698564 0.52177120
0.06463965 0.65263596 0.52169222
0.23149705 0.59708783 0.48034398
0.10101544 0.90146859 0.39859255
0.26739228 0.84870072 0.60337222
0.06504830 0.65150816 0.60323922
0.23226961 0.59805012 0.39863508
0.09138938 0.88715231 0.31413333
0.25587173 0.86558365 0.68794667
0.07485501 0.63716298 0.68775303
0.24189733 0.61222865 0.31415830
0.43217097 0.39855016 0.64491267
0.59853805 0.35157085 0.35999385
0.40133872 0.14777712 0.35995648
0.56902710 0.09888424 0.64169563
0.43493649 0.40293178 0.56230044
0.60135819 0.34706758 0.44082324
0.39850843 0.15242857 0.44081659
0.56530688 0.09657361 0.56147283
0.43504268 0.40278645 0.48069003
0.60143291 0.34673395 0.52188580
0.39847526 0.15323392 0.52194500
0.56484747 0.09666769 0.48042315
0.43427973 0.40148246 0.39875924
0.60097182 0.34778487 0.60356247
0.39952138 0.15367835 0.60369905
0.56557365 0.09792260 0.39866791
0.42485543 0.38713774 0.31425143
0.59486542 0.35824238 0.68635804
0.40879603 0.13688434 0.68800975
0.57502980 0.11234276 0.31420608
0.43076874 0.90075185 0.64164715
0.59849867 0.85158238 0.35995943
0.40130488 0.64778215 0.35998617
0.56717806 0.60034854 0.64497208
0.43447620 0.90286651 0.56146723
0.60129856 0.84699051 0.44082089
0.39844014 0.65234580 0.44082281
0.56477400 0.59644546 0.56230389
0.43492744 0.90272429 0.48042021
0.60127833 0.84617275 0.52195802
0.39833864 0.65267602 0.52188231
0.56471380 0.59659026 0.48069613
0.43424159 0.90144262 0.39866397
0.60013309 0.84566173 0.60373784
0.39877697 0.65165033 0.60355661
0.56553130 0.59790434 0.39875987
0.42483331 0.88703390 0.31419492
0.59094395 0.86241266 0.68805670
0.40540988 0.64205348 0.68637875
0.57501067 0.61224192 0.31425754
0.76737059 0.39605551 0.64151827
0.93180575 0.35159327 0.35988022
0.73465356 0.14775851 0.35990709
0.90161564 0.10031609 0.64180513
0.76830185 0.40149722 0.56129936
0.93477659 0.34716033 0.44069688
0.73159308 0.15217027 0.44074533
0.89810578 0.09683806 0.56128857
0.76827272 0.40231004 0.48034666
0.93510918 0.34680781 0.52169517
0.73122022 0.15241304 0.52177755
0.89797713 0.09671366 0.48031596
0.76757403 0.40133052 0.39863852
0.93474874 0.34789883 0.60323835
0.73237207 0.15075822 0.60337741
0.89883566 0.09795627 0.39859541
0.75796765 0.38715103 0.31417674
0.92492099 0.36229692 0.68778712
0.74389427 0.13388011 0.68797143
0.90849310 0.11227865 0.31414180
0.76559225 0.89533274 0.64215602
0.93179402 0.85158618 0.35988044
0.73463397 0.64773298 0.35993290
0.90148699 0.60166013 0.64207052
0.76772005 0.90148504 0.56145029
0.93474232 0.84712885 0.44069803
0.73153222 0.65211365 0.44080679
0.89803681 0.59712235 0.56132996
0.76813533 0.90231336 0.48038845
0.93483867 0.84679118 0.52168261
0.73109535 0.65196202 0.52190085
0.89796755 0.59679507 0.48031699
0.76754909 0.90129622 0.39864498
0.93404834 0.84782027 0.60320818
0.73147327 0.64936023 0.60371226
0.89881598 0.59798985 0.39859540
0.75796796 0.88709307 0.31416974
0.92653288 0.86076004 0.68763364
0.74234079 0.63594029 0.68811527
0.90848235 0.61228193 0.31414628
0.49070451 0.48211204 0.76651015
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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
0.99924203 0.25039705 0.64952301
0.16667166 0.99968472 0.35288826
0.00010200 0.24948353 0.56357419
0.16668108 0.99974630 0.43863704
0.99987990 0.24967584 0.48173983
0.16687612 0.99987277 0.52050446
0.99991638 0.24973728 0.40181412
0.16644662 0.00085040 0.60039950
0.99994535 0.24969840 0.32515892
0.16514555 0.00227201 0.67687432
0.00052604 0.74897402 0.64951621
0.16665419 0.49964177 0.35289011
0.99967102 0.74994175 0.56357759
0.16667696 0.49967773 0.43863326
0.99985534 0.74974832 0.48173758
0.16667192 0.49985088 0.52049215
0.99993401 0.74974949 0.40181320
0.16649377 0.50009635 0.60042149
0.99994280 0.74970564 0.32515575
0.16662319 0.50031445 0.67688592
0.33404112 0.25077050 0.65029694
0.49992741 0.99969551 0.35293435
0.33370881 0.25118704 0.56405575
0.49990204 0.99970604 0.43873057
0.33350873 0.25003264 0.48197152
0.49986842 0.99967600 0.52062410
0.33332876 0.24979215 0.40193084
0.49987812 0.99976501 0.60059796
0.33335320 0.24976047 0.32522585
0.49989684 0.99971938 0.67702025
0.33174755 0.75234837 0.64896396
0.49993176 0.49970365 0.35305992
0.33363385 0.74936225 0.56363320
0.49989682 0.49971649 0.43896372
0.33333305 0.74977331 0.48183315
0.49985611 0.49964077 0.52133239
0.33329270 0.74968966 0.40188024
0.49994318 0.49982127 0.60262731
0.33334713 0.74967529 0.32520959
0.49937025 0.49888936 0.68149880
0.66804106 0.24730302 0.64897823
0.83321419 0.99974255 0.35289513
0.66614359 0.25006411 0.56364041
0.83313368 0.99967077 0.43864070
0.66642759 0.24961383 0.48183660
0.83287155 0.99951638 0.52051194
0.66651746 0.24970872 0.40188591
0.83324028 0.99853076 0.60042023
0.66652708 0.24969967 0.32521755
0.83450200 0.99704801 0.67687037
0.66538031 0.74804416 0.65032539
0.83322539 0.49977405 0.35290001
0.66596400 0.74820653 0.56409718
0.83312585 0.49973921 0.43863418
0.66623907 0.74934178 0.48198485
0.83307288 0.49958675 0.52049189
0.66648733 0.74960796 0.40193556
0.83329111 0.49929539 0.60042590
0.66652517 0.74963324 0.32523255
0.83319832 0.49909947 0.67687583
0.09827622 0.39773689 0.64207442
0.26521301 0.35164277 0.35992458
0.06810081 0.14783366 0.35988011
0.23404231 0.10398534 0.64214132
0.10169553 0.40233870 0.56131980
0.26825151 0.34728248 0.44079935
0.06506601 0.15232636 0.44069645
0.23199131 0.09784597 0.56142816
0.10179177 0.40264607 0.48031290
0.26861437 0.34740660 0.52188289
0.06490783 0.15262346 0.52167992
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