vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 09 22
15:38:00
No title
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
-1
0.00001000
-0.02000000
0
2
1
400.00000000
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135
2 2 1
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No title
F
normal
400.00000000
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38
10
392
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648.00000000
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0.00000000
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0.20000000
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112
320
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4
4
-1
T
F
F
F
F
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3
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F
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F
135
5
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
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
B 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
C 5
C 5
type
atomspertype
element
mass
valence
pseudopotential
35Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
80O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
1B 10.81100000 3.00000000 PAW_PBE B 06Sep2000
17H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
2C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
11.20000000 0.00000000 0.00000000
0.00000000 11.20000000 0.00000000
0.00000000 0.00000000 32.40000000
4064.25600000
0.08928571 0.00000000 0.00000000
0.00000000 0.08928571 0.00000000
0.00000000 0.00000000 0.03086420
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0.65101386 0.50314082 0.02734239
0.78694817 0.02876800 0.92765439
0.85930079 0.56564280 0.05471582
0.47151127 0.30352884 0.90756694
0.67362567 0.33806013 0.22419933
0.38365970 0.78252108 0.72864041
0.64804122 0.07285436 0.38000416
0.25798937 0.00903955 0.64633587
0.41998035 0.27503550 0.40783194
0.89624789 0.82539068 0.04236065
0.54148396 0.38626191 0.15111922
0.40120611 0.18881470 0.14354536
0.95400097 0.68973234 0.73516495
0.06226031 0.23172542 0.27152758
0.44726166 0.83093064 0.54467254
0.11158339 0.55214606 0.66667665
0.54457818 0.58606132 0.49494453
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0.13216664 0.13035478 0.05260873
0.72405469 0.80883147 0.80372791
0.49909101 0.63192093 0.43484001
0.26113650 0.00149281 0.86053575
0.93538419 0.20929554 0.55525900
0.55622036 0.31484559 0.58778012
0.89914215 0.26733130 0.25744037
0.47882715 0.07135248 0.11510702
0.49521055 0.73628878 0.90389457
0.62795119 0.68263638 0.36848275
0.00150436 0.04226251 0.31648989
0.51454904 0.57090047 0.50752791
0.41423979 0.28748586 0.41261019
0.26032397 0.57052746 0.28118546
0.05665167 0.59995361 0.43949198
0.70100443 0.62213226 0.88433958
0.10417688 0.84219961 0.91683584
0.14769764 0.11777119 0.21615277
0.33634099 0.81550218 0.84415139
0.72780402 0.53258291 0.00755778
0.75742255 0.81992603 0.18161234
0.16085846 0.18216115 0.52918807
0.07377460 0.99687620 0.04046407
0.43600510 0.57980882 0.96882838
0.53904690 0.48364772 0.24050480
0.94212886 0.59123685 0.27051642
0.48985329 0.43094700 0.02346804
0.33687959 0.03881885 0.43048665
0.20802365 0.02845189 0.36219718
0.41127827 0.96424106 0.87892339
0.26505322 0.46122233 0.97476118
0.09725212 0.43601556 0.57361974
0.21362664 0.35868454 0.65474077
0.35519801 0.94888165 0.51715195
0.06240138 0.06830859 0.95610494
0.97087544 0.99298835 0.22254675
0.66005509 0.23610764 0.15079779
0.81338650 0.38931997 0.95775271
0.89114544 0.31493393 0.35936395
0.64823981 0.17392719 0.78406151
0.78669324 0.74069706 0.58932100
0.22933610 0.44952416 0.43657336
0.90729019 0.91858743 0.07368197
0.70817225 0.69122716 0.43517457
0.92529271 0.47063126 0.50236217
0.08640627 0.71944433 0.46096262
0.70352477 0.85582781 0.71898297
0.75849427 0.63564094 0.43065242
0.00608267 0.22433704 0.08304602
0.65982255 0.49942746 0.71619189
0.82365806 0.32356827 0.63777861
0.05494514 0.06208069 0.07437727
0.58969189 0.67613317 0.95117315
0.45628705 0.26269296 0.54796957
0.00960029 0.21757226 0.63483777
0.49378166 0.87747384 0.31634987
0.03460206 0.15106185 0.74568893
0.77103009 0.64861578 0.36077961
0.62378902 0.42738213 0.84452906
0.63521951 0.06362270 0.79323701
0.60101922 0.79307590 0.01741334
0.75437501 0.42975425 0.22420998
0.44061089 0.00730560 0.06099953
0.30233816 0.96155480 0.42873723
0.00981215 0.21910151 0.67771948
0.78941734 0.08818842 0.65734648
0.59428293 0.63469970 0.69577958
0.09448752 0.94081472 0.23149735
0.15643818 0.57450239 0.94489539
0.46107405 0.52065032 0.84252465
0.16050339 0.82539777 0.60382399
0.24150929 0.51794730 0.68230121
0.45126532 0.14077465 0.58915206
0.31534610 0.85142309 0.77347757
0.55841113 0.88786807 0.45467398
0.86977723 0.15289450 0.84750392
0.91877300 0.42241613 0.53867131
0.28541677 0.67833688 0.64051693
0.06572139 0.67738854 0.14105174
0.14567399 0.77790257 0.13580346
0.39969891 0.12258053 0.03980319
0.39457725 0.78837200 0.24849504
0.04460396 0.43310905 0.40728750
0.80751149 0.56201667 0.73383406
0.73208324 0.02696742 0.23780078
0.94949691 0.52500874 0.92763058
0.43114019 0.51477027 0.51779079
0.38855375 0.03858425 0.30125778
0.86438664 0.67658106 0.19413739
0.39991622 0.68476747 0.95383724
0.51896865 0.57761628 0.11604540
0.20848066 0.61683669 0.90392828
0.38370865 0.72041786 0.85296307
0.94468399 0.14287101 0.54662163
0.52893756 0.56304169 0.49579107
0.60256647 0.83682170 0.26407791
0.10616265 0.74909248 0.43488753
0.01611840 0.12589143 0.93023113
0.14354337 0.36179695 0.33216158
0.24553684 0.38096673 0.88468053
0.85314690 0.84090898 0.95921095
0.98859164 0.33082294 0.58963233
0.39738880 0.70697730 0.62405888
0.26050659 0.15583009 0.57785925
0.53085743 0.68544088 0.65034906
0.58653397 0.22111095 0.74833312
0.21322888 0.14353769 0.50812177
0.76361482 0.14210367 0.68695449
0.79658314 0.78148653 0.24328441
0.61180045 0.04952679 0.60392756
0.94178819 0.91786969 0.46265654
0.08290655 0.01835428 0.77296117
0.11310225 0.48901298 0.88110852
0.56389054 0.65522415 0.81855207
359.16747114
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