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
0.99975972 0.25007912 0.64868446
0.16667743 0.99992749 0.35209524
0.00003431 0.24980942 0.56286833
0.16667413 0.99988987 0.43787211
0.99995322 0.24988152 0.48102036
0.16673875 0.99996043 0.51973611
0.99997356 0.24989475 0.40107178
0.16652895 0.00030084 0.59964954
0.99998195 0.24990438 0.32441494
0.16612118 0.00069463 0.67628712
0.00016278 0.74971470 0.64868203
0.16667289 0.49990895 0.35209572
0.99988599 0.74998145 0.56286879
0.16667384 0.49986381 0.43786976
0.99994890 0.74990636 0.48102003
0.16666571 0.49992904 0.51972783
0.99998145 0.74989719 0.40107103
0.16654771 0.49999382 0.59965243
0.99998283 0.74990682 0.32441394
0.16650270 0.50004441 0.67628522
0.33329938 0.24999404 0.64885874
0.49996922 0.99990162 0.35211077
0.33343350 0.25037656 0.56303693
0.49996223 0.99988013 0.43789483
0.33340093 0.24998663 0.48108804
0.49996606 0.99989920 0.51974824
0.33333452 0.24991202 0.40110312
0.49996675 0.99990834 0.59969410
0.33332044 0.24992780 0.32443318
0.49997598 0.99986556 0.67631498
0.33248230 0.75113505 0.64841238
0.49997514 0.49990352 0.35214715
0.33337446 0.74982250 0.56287077
0.49996193 0.49988245 0.43798625
0.33333290 0.74991251 0.48103536
0.49996240 0.49988498 0.51997366
0.33331983 0.74987503 0.40108559
0.49998848 0.49994544 0.60015545
0.33331899 0.74990029 0.32442916
0.49995289 0.49991457 0.67632512
0.66744176 0.24873703 0.64841631
0.83328706 0.99988376 0.35209675
0.66656345 0.24997009 0.56287520
0.83326053 0.99989694 0.43787402
0.66659476 0.24987478 0.48103750
0.83318223 0.99984183 0.51974098
0.66661968 0.24991742 0.40108703
0.83335748 0.99947440 0.59965874
0.66664610 0.24988306 0.32443219
0.83377184 0.99908189 0.67628400
0.66648989 0.74959277 0.64887693
0.83329265 0.49990096 0.35209887
0.66646538 0.74941385 0.56305217
0.83325788 0.49992890 0.43786940
0.66652708 0.74979351 0.48109362
0.83326207 0.49986050 0.51972915
0.66660927 0.74988826 0.40110472
0.83335533 0.49979307 0.59965584
0.66664294 0.74986042 0.32443857
0.83344398 0.49976037 0.67628366
0.09862493 0.39777736 0.64150072
0.26521329 0.35180422 0.35917773
0.06814098 0.14806675 0.35916879
0.23450644 0.10270604 0.64156174
0.10162076 0.40242278 0.56069479
0.26823004 0.34736883 0.44002371
0.06512094 0.15249802 0.43999205
0.23184125 0.09762208 0.56074222
0.10177668 0.40280648 0.47962238
0.26851314 0.34720063 0.52112832
0.06489497 0.15280534 0.52105758
0.23158830 0.09709010 0.47964283
0.10101665 0.40161665 0.39787296
0.26795103 0.34886714 0.60294555
0.06565282 0.15164871 0.60276135
0.23231667 0.09823649 0.39788433
0.09142311 0.38742309 0.31344359
0.25813780 0.36307124 0.68735901
0.07438946 0.13769146 0.68715979
0.24186107 0.11243857 0.31344117
0.09856267 0.89822456 0.64140789
0.26520639 0.85179302 0.35916855
0.06813528 0.64806177 0.35916829
0.23415808 0.60256379 0.64140102
0.10160861 0.90248354 0.56068461
0.26821293 0.84735136 0.44000410
0.06510609 0.65248531 0.43999124
0.23167974 0.59766648 0.56070303
0.10177877 0.90282211 0.47962325
0.26848810 0.84704655 0.52108793
0.06480628 0.65280805 0.52106275
0.23154233 0.59709810 0.47963285
0.10101353 0.90163110 0.39787270
0.26767531 0.84840081 0.60282715
0.06545304 0.65159517 0.60278013
0.23230724 0.59822413 0.39788325
0.09141979 0.88742550 0.31344435
0.25764440 0.86346935 0.68724929
0.07495650 0.63720269 0.68720598
0.24186051 0.61241511 0.31344259
0.43177528 0.39777315 0.64233091
0.59859260 0.35178394 0.35920363
0.40137165 0.14799500 0.35918925
0.56841469 0.10121323 0.64144532
0.43492347 0.40265336 0.56106103
0.60147691 0.34731195 0.44003354
0.39848436 0.15251548 0.44003276
0.56519018 0.09723173 0.56075572
0.43508887 0.40284204 0.47973755
0.60165578 0.34698967 0.52113467
0.39831702 0.15301542 0.52114983
0.56488370 0.09698302 0.47965090
0.43430692 0.40161756 0.39791961
0.60096827 0.34818739 0.60298455
0.39918276 0.15240043 0.60296062
0.56564408 0.09817652 0.39789071
0.42485033 0.38734675 0.31347353
0.59195630 0.36212717 0.68707277
0.40866217 0.13731425 0.68734732
0.57511139 0.11247166 0.31346812
0.43151149 0.89866189 0.64143013
0.59857702 0.85179055 0.35919060
0.40135845 0.64799675 0.35920114
0.56802311 0.60187629 0.64232848
0.43473858 0.90258211 0.56075317
0.60145496 0.84728635 0.44003496
0.39845961 0.65248914 0.44003294
0.56498225 0.59712979 0.56105892
0.43504614 0.90281811 0.47965038
0.60160548 0.84678250 0.52115317
0.39827144 0.65280407 0.52113324
0.56483221 0.59694943 0.47974054
0.43429404 0.90160620 0.39788930
0.60070456 0.84737215 0.60297218
0.39894627 0.65161529 0.60298097
0.56562952 0.59816916 0.39792191
0.42484534 0.88731875 0.31346427
0.59126893 0.86245438 0.68735745
0.40806107 0.63792380 0.68706962
0.57510452 0.61244007 0.31348001
0.76581847 0.39720725 0.64139441
0.93183171 0.35174323 0.35916791
0.73474922 0.14799301 0.35917380
0.90135054 0.10157166 0.64141270
0.76824282 0.40213042 0.56070401
0.93483030 0.34732837 0.43999216
0.73172324 0.15244625 0.44000515
0.89830874 0.09730278 0.56068800
0.76838396 0.40269752 0.47963355
0.93511381 0.34699868 0.52106406
0.73144094 0.15275164 0.52109004
0.89814600 0.09697313 0.47962506
0.76764529 0.40156760 0.39788454
0.93448507 0.34820844 0.60277991
0.73224570 0.15141357 0.60282953
0.89893869 0.09817088 0.39787448
0.75809549 0.38737688 0.31344785
0.92497355 0.36261894 0.68721671
0.74227823 0.13635030 0.68725896
0.90854569 0.11238117 0.31344718
0.76537064 0.89705687 0.64156582
0.93182800 0.85173991 0.35916830
0.73474222 0.64798425 0.35918205
0.90130730 0.60201268 0.64149821
0.76806799 0.90215782 0.56074872
0.93482016 0.84731677 0.43999238
0.73170244 0.65242702 0.44002573
0.89829251 0.59739245 0.56069808
0.76834340 0.90270346 0.47964534
0.93502472 0.84699383 0.52105848
0.73139391 0.65258548 0.52113414
0.89814496 0.59700037 0.47962384
0.76763658 0.90155617 0.39788641
0.93427240 0.84814497 0.60276340
0.73191970 0.65087593 0.60295850
0.89893332 0.59818297 0.39787401
0.75809478 0.88735768 0.31344549
0.92551506 0.86209373 0.68715954
0.74181861 0.63672255 0.68736368
0.90854193 0.61238324 0.31344833
0.47715414 0.44601237 0.90440889
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178
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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
0.99975972 0.25007912 0.64868446
0.16667743 0.99992749 0.35209524
0.00003431 0.24980942 0.56286833
0.16667413 0.99988987 0.43787211
0.99995322 0.24988152 0.48102036
0.16673875 0.99996043 0.51973611
0.99997356 0.24989475 0.40107178
0.16652895 0.00030084 0.59964954
0.99998195 0.24990438 0.32441494
0.16612118 0.00069463 0.67628712
0.00016278 0.74971470 0.64868203
0.16667289 0.49990895 0.35209572
0.99988599 0.74998145 0.56286879
0.16667384 0.49986381 0.43786976
0.99994890 0.74990636 0.48102003
0.16666571 0.49992904 0.51972783
0.99998145 0.74989719 0.40107103
0.16654771 0.49999382 0.59965243
0.99998283 0.74990682 0.32441394
0.16650270 0.50004441 0.67628522
0.33329938 0.24999404 0.64885874
0.49996922 0.99990162 0.35211077
0.33343350 0.25037656 0.56303693
0.49996223 0.99988013 0.43789483
0.33340093 0.24998663 0.48108804
0.49996606 0.99989920 0.51974824
0.33333452 0.24991202 0.40110312
0.49996675 0.99990834 0.59969410
0.33332044 0.24992780 0.32443318
0.49997598 0.99986556 0.67631498
0.33248230 0.75113505 0.64841238
0.49997514 0.49990352 0.35214715
0.33337446 0.74982250 0.56287077
0.49996193 0.49988245 0.43798625
0.33333290 0.74991251 0.48103536
0.49996240 0.49988498 0.51997366
0.33331983 0.74987503 0.40108559
0.49998848 0.49994544 0.60015545
0.33331899 0.74990029 0.32442916
0.49995289 0.49991457 0.67632512
0.66744176 0.24873703 0.64841631
0.83328706 0.99988376 0.35209675
0.66656345 0.24997009 0.56287520
0.83326053 0.99989694 0.43787402
0.66659476 0.24987478 0.48103750
0.83318223 0.99984183 0.51974098
0.66661968 0.24991742 0.40108703
0.83335748 0.99947440 0.59965874
0.66664610 0.24988306 0.32443219
0.83377184 0.99908189 0.67628400
0.66648989 0.74959277 0.64887693
0.83329265 0.49990096 0.35209887
0.66646538 0.74941385 0.56305217
0.83325788 0.49992890 0.43786940
0.66652708 0.74979351 0.48109362
0.83326207 0.49986050 0.51972915
0.66660927 0.74988826 0.40110472
0.83335533 0.49979307 0.59965584
0.66664294 0.74986042 0.32443857
0.83344398 0.49976037 0.67628366
0.09862493 0.39777736 0.64150072
0.26521329 0.35180422 0.35917773
0.06814098 0.14806675 0.35916879
0.23450644 0.10270604 0.64156174
0.10162076 0.40242278 0.56069479
0.26823004 0.34736883 0.44002371
0.06512094 0.15249802 0.43999205
0.23184125 0.09762208 0.56074222
0.10177668 0.40280648 0.47962238
0.26851314 0.34720063 0.52112832
0.06489497 0.15280534 0.52105758
0.23158830 0.09709010 0.47964283
0.10101665 0.40161665 0.39787296
0.26795103 0.34886714 0.60294555
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