vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 05 30
21:10:39
Response tensors LKU21 VMC-1 Si69C60O87H152 from job 978
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
6
8
0.00001000
1
2
400.00000000
1.11000000 0.77000000 0.73000000 0.32000000
Auto
-5
1
F
F
F
1
T
17.50000000 0.00000000 0.00000000
0.00000000 17.50000000 0.00000000
0.00000000 0.00000000 17.50000000
5359.37500000
0.05714286 0.00000000 0.00000000
0.00000000 0.05714286 0.00000000
0.00000000 0.00000000 0.05714286
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0.21693507 0.08431283 0.84024082
0.07122469 0.26488614 0.62068187
0.22228829 0.24005241 0.73616377
0.05970385 0.38229707 0.99658311
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0.51413792 0.88771706 0.11749580
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2 2 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.50000000 0.50000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.50000000
0.50000000 0.50000000 0.50000000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
0.12500000
2 1 2 4 5
2 1 3 4 5
2 3 4 5 6
2 2 4 5 7
2 4 5 7 8
2 4 5 6 8
2 1 2 3 7
2 2 3 5 7
2 3 5 7 8
2 1 3 4 7
2 3 4 6 7
2 3 6 7 8
2 2 3 5 6
2 1 2 3 6
2 1 2 4 6
2 2 5 6 8
2 2 6 7 8
2 2 4 6 7
2 1 3 5 8
2 1 2 5 8
2 1 2 7 8
2 1 3 6 8
2 1 4 6 8
2 1 4 7 8
0.02083333
Response tensors LKU21 VMC-1 Si69C60O87H
F
normal
400.00000000
644.87300000
0.00001000
38
11
780
-1
-1
1190.00000000
0
0
0
0
0.00000000
-5
0.20000000
0.50000000
T
T
T
-0.00050000 -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 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 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
200
-5
6
400.00000000
T
F
0.00100000
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
90
90
90
180
180
180
F
1
8
0
2
0.00000000
0.00010000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
16.00000000
2
0.00001000
0
1.11000000 0.77000000 0.73000000 0.32000000
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
4
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 12.01100000 16.00000000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 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
8.73811141
1.00000000
T
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
T
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
200
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
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
368
4
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
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
Si 1
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
H 4
type
atomspertype
element
mass
valence
pseudopotential
69Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
60C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
87O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
152H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
17.50000000 0.00000000 0.00000000
0.00000000 17.50000000 0.00000000
0.00000000 0.00000000 17.50000000
5359.37500000
0.05714286 0.00000000 0.00000000
0.00000000 0.05714286 0.00000000
0.00000000 0.00000000 0.05714286
0.07903708 0.07744636 0.00264578
0.24588677 0.12305851 0.40328363
0.07479023 0.23241783 0.11609176
0.22685276 0.24736277 0.23611088
0.07387122 0.17467575 0.46297190
0.21693507 0.08431283 0.84024082
0.07122469 0.26488614 0.62068187
0.22228829 0.24005241 0.73616377
0.05970385 0.38229707 0.99658311
0.21563983 0.40262776 0.37772791
0.04074947 0.52631363 0.14505415
0.22107408 0.55450732 0.26229883
0.06822789 0.41695022 0.50054393
0.23709984 0.37291971 0.89798700
0.06673752 0.58269011 0.60032153
0.22297237 0.64598073 0.68408270
0.08112189 0.77042280 0.96457133
0.22255444 0.71430630 0.36547901
0.07090958 0.89485401 0.11642606
0.19752909 0.79356131 0.20572429
0.07867787 0.73752620 0.49696176
0.24051194 0.74171508 0.85093695
0.07329744 0.88832802 0.64898783
0.23011632 0.92252324 0.75021895
0.48676787 0.12210627 0.01871956
0.59572562 0.09637657 0.38442726
0.39382392 0.25253591 0.13812940
0.58430630 0.24878904 0.23810402
0.41099328 0.12301948 0.50047280
0.60979492 0.13134391 0.86213044
0.41375712 0.26274105 0.62927098
0.58867228 0.26081091 0.72069279
0.36574692 0.39152896 0.02086555
0.55732851 0.37863173 0.39471117
0.35657554 0.55304162 0.09579690
0.38031906 0.40345232 0.50252606
0.67468114 0.39693669 0.80327264
0.36568875 0.57009059 0.59087220
0.63043717 0.58105613 0.79137925
0.38705425 0.69171728 0.97100322
0.58984196 0.74825239 0.39948521
0.60535160 0.91227408 0.27286913
0.39671445 0.73099819 0.45039126
0.58208799 0.70351260 0.91901668
0.40793589 0.97219698 0.64017692
0.59296113 0.01323951 0.72276262
0.75708814 0.08819776 0.97964011
0.90823422 0.09381992 0.36831119
0.74220381 0.24459549 0.12259797
0.91244836 0.24742747 0.25655269
0.75834104 0.08716408 0.48995746
0.91626323 0.08750311 0.86951924
0.76440048 0.22719415 0.61759959
0.92766925 0.23860300 0.74941400
0.74982162 0.38620077 0.96190179
0.92305707 0.38990202 0.37558869
0.78882895 0.64498649 0.17792254
0.91515980 0.53234227 0.26127384
0.92844230 0.39721767 0.85565709
0.76420466 0.63446692 0.64764775
0.92941762 0.58760571 0.73310238
0.74454757 0.73557989 0.01962598
0.89347853 0.78917625 0.39462771
0.74915757 0.90644360 0.10954157
0.91705526 0.91328513 0.24303629
0.73882856 0.77158881 0.51539911
0.91626852 0.75665730 0.86937068
0.74326665 0.94452944 0.61497384
0.91026683 0.90609914 0.75052520
0.10631647 0.99220864 0.07420871
0.23876016 0.15607794 0.29785172
0.18652902 0.32905761 0.29960034
0.99990239 0.09591658 0.43345023
0.06658943 0.97469103 0.58724464
0.19616903 0.30213508 0.82341355
0.33084490 0.26181633 0.70578658
0.15235534 0.11201455 0.92507657
0.98972989 0.05124503 0.94374266
0.02639938 0.46793902 0.05337898
0.30813180 0.57778702 0.19466258
0.13260938 0.56039255 0.19711020
0.28112235 0.45264599 0.84095971
0.15354857 0.41327898 0.95396467
0.00058259 0.62183093 0.11551671
0.24104882 0.01607367 0.39929073
0.98501901 0.78959594 0.45889356
0.27404711 0.83782059 0.80695565
0.10423078 0.80023623 0.58682118
0.30101018 0.96734530 0.67410079
0.62630115 0.16921382 0.30521284
0.39854658 0.17404669 0.06186212
0.58108452 0.34592029 0.29061810
0.47659370 0.23146606 0.21082247
0.49970795 0.13864708 0.43159551
0.41072880 0.02036204 0.54079112
0.65565447 0.23136665 0.63974656
0.52290272 0.15871838 0.92136716
0.45641929 0.02072975 0.00242695
0.46246051 0.42164394 0.43032151
0.29737969 0.36439039 0.44194697
0.70017898 0.64720726 0.73549410
0.45061829 0.55504948 0.65216782
0.45176431 0.41490918 0.96325651
0.63269929 0.83677069 0.34768680
0.56994852 0.00194408 0.33269720
0.67302051 0.94235552 0.18630904
0.38040996 0.66725088 0.53743319
0.44397759 0.87136348 0.63310905
0.48726412 0.02382040 0.70275923
0.74924601 0.97873364 0.01520400
0.75468172 0.14314992 0.07708426
0.98819136 0.21239673 0.18284517
0.81144850 0.26843341 0.21101575
0.83428405 0.20353087 0.69930667
0.77583297 0.31341793 0.04127527
0.70271390 0.46778913 0.01259883
0.96376886 0.60524333 0.32140386
0.95254768 0.48222296 0.77937454
0.95272279 0.66711374 0.80913062
0.84043202 0.42611204 0.91315069
0.91822773 0.01947677 0.28144326
0.83643905 0.88089460 0.17477580
0.69811079 0.86135613 0.56411628
0.89455188 0.00852239 0.79231809
0.82043089 0.89824706 0.68100539
0.81718935 0.73329588 0.92683809
0.50127033 0.59406121 0.14127154
0.73782089 0.48812325 0.59894934
0.48540954 0.90447985 0.17111158
0.07545411 0.15347245 0.06173903
0.31118925 0.25276423 0.18963395
0.15536836 0.23715363 0.16908447
0.16534891 0.15061349 0.44802752
0.21310154 0.14965952 0.76918996
0.06411171 0.19584138 0.55584922
0.15381493 0.25703341 0.66871876
0.06472639 0.30492176 0.05430383
0.23031038 0.48125515 0.32417228
0.21437534 0.63064197 0.32243051
0.14409706 0.41473797 0.44316964
0.99420364 0.40753906 0.43902576
0.06753613 0.34652141 0.56802067
0.06754375 0.49906152 0.55173224
0.22348484 0.67690979 0.77693880
0.29310197 0.58953289 0.65245099
0.14341558 0.60107135 0.65518883
0.99719232 0.37708389 0.92135824
0.20341714 0.78130349 0.30008954
0.07360187 0.83585582 0.03697972
0.28508861 0.81406258 0.17820802
0.13729354 0.86066523 0.17629238
0.15552686 0.72735725 0.43547168
0.06076190 0.65119390 0.53463907
0.20640686 0.99638068 0.80634478
0.14964422 0.89681650 0.70637145
0.16011780 0.76376749 0.90509393
0.99846623 0.77607987 0.91751344
0.55879446 0.11922536 0.08114483
0.65111531 0.24985066 0.16374227
0.32875086 0.14124785 0.45133871
0.60512775 0.19588801 0.79095862
0.41712146 0.18633591 0.57244239
0.60665393 0.34518475 0.76012163
0.49844668 0.26134620 0.68209571
0.39272450 0.33451065 0.09154358
0.61142628 0.45705647 0.40528713
0.32783249 0.47075712 0.05818943
0.60790338 0.67559384 0.34052250
0.70159514 0.62416801 0.20527673
0.44712577 0.53755406 0.11773209
0.40372506 0.34021786 0.57332720
0.65693542 0.48951226 0.80642715
0.35555314 0.48847507 0.54094105
0.60814599 0.62195975 0.87356332
0.30144715 0.34753333 0.96549559
0.35393816 0.62139852 0.02807596
0.37919660 0.77151083 0.02339788
0.52589582 0.87630141 0.23553933
0.49449633 0.73572320 0.42361310
0.31440197 0.72102559 0.39663501
0.57755002 0.77955154 0.87302244
0.61023495 0.05002541 0.80492876
0.66306080 0.98306750 0.67190531
0.47949614 0.68092697 0.94897216
0.31454360 0.70566499 0.90323273
0.89904380 0.17374084 0.31745273
0.94079654 0.32037874 0.31255919
0.83017626 0.08302083 0.42695310
0.67387142 0.08919298 0.44507032
0.76154513 0.01238936 0.55118014
0.93816580 0.16613480 0.81506011
0.76866899 0.16160464 0.54697792
0.92003949 0.31871559 0.79962440
0.00000294 0.25183474 0.68515725
0.83593347 0.09940982 0.92409123
0.68478152 0.11647487 0.91812857
0.89327963 0.46399189 0.32463004
0.97779328 0.48905929 0.20595081
0.84546246 0.57041281 0.20574911
0.84790414 0.36585949 0.42690576
0.58635287 0.31027862 0.45514684
0.79093840 0.31028357 0.57955749
0.73718122 0.56830526 0.58676212
0.99471974 0.58589380 0.66136390
0.84831596 0.60893377 0.68645373
0.69094867 0.36102440 0.88926591
0.78075979 0.67247902 0.08585293
0.90903305 0.85598245 0.32386232
0.73727682 0.82175200 0.06323566
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