vasp
6.1.1
19Jun20 (build Jun 25 2020 01:26:52) complex parallel
Lin64
2021 03 18
22:13:47
(SiO2)81 LSDA+U 3x3x3 (U-J 7.9eV)
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
100
3
1
400.00000000
1.11000000 0.73000000
F
1
0.20000000
1
2
F
F
28
Normal (blocked Davidson)
60
1
T
2
1 -1
7.90000000 0.00000000
0.00000000 0.00000000
0.00001000
1
4.81044043 0.00000000 0.00000000
-2.40522022 4.16596362 0.00000000
0.00000000 0.00000000 5.34582421
107.13095781
0.20788117 0.12002025 0.00000000
0.00000000 0.24004050 0.00000000
0.00000000 0.00000000 0.18706189
0.45802725 0.00000000 0.33333333
0.54197278 0.54197278 0.00000000
0.00000000 0.45802725 0.66666667
0.40490727 0.28651665 0.22983963
0.71348335 0.11839062 0.56317297
0.28651665 0.40490727 0.77016040
0.11839062 0.71348338 0.43682706
0.59509273 0.88160941 0.10349370
0.88160941 0.59509276 0.89650633
1
21
29
82
83
86
121
123
240
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
0.25000000
0.75000000
(SiO2)81 LSDA+U 3x3x3 (U-J 7.9eV)
F
normal
400.00000000
605.39200000
0.00001000
38
11
784
-1
-1
1296.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
0.00000000 0.00000000
-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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
400.00000000
T
F
0.00100000
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
72
72
80
144
144
160
F
100
2
0
3
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
100
256
16.00000000
2
0.00001000
0
1.11000000 0.73000000
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
28
4
-1
T
T
F
F
F
F
3
-1
F
28.08500000 16.00000000
0.00000000 0.00000000
1.00000000 1.00000000
T
T
F
0
T
2
1
7.90000000
0.00000000
0
0
--
1
F
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
7.14206407
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
243
2
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
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
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
type
atomspertype
element
mass
valence
pseudopotential
81Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
162O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
14.43132144 0.00000000 0.00000000
-7.21566072 12.49789098 0.00000000
0.00000000 0.00000000 16.03747280
2892.53594763
0.06929372 0.04000675 0.00000000
0.00000000 0.08001350 0.00000000
0.00000000 0.00000000 0.06235396
0.15267575 0.00000000 0.11111111
0.00000000 0.15267575 0.22222222
0.18065759 0.18065759 0.00000000
0.15267575 0.00000000 0.44444444
0.00000000 0.15267575 0.55555556
0.18065759 0.18065759 0.33333333
0.15267575 0.00000000 0.77777778
0.00000000 0.15267575 0.88888889
0.18065759 0.18065759 0.66666667
0.15267575 0.33333333 0.11111111
0.00000000 0.48600908 0.22222222
0.18065759 0.51399092 0.00000000
0.15267575 0.33333333 0.44444444
0.00000000 0.48600908 0.55555556
0.18065759 0.51399092 0.33333333
0.15267575 0.33333333 0.77777778
0.00000000 0.48600908 0.88888889
0.18065759 0.51399092 0.66666667
0.15267575 0.66666667 0.11111111
0.00000000 0.81934241 0.22222222
0.18065759 0.84732425 0.00000000
0.15267575 0.66666667 0.44444444
0.00000000 0.81934241 0.55555556
0.18065759 0.84732425 0.33333333
0.15267575 0.66666667 0.77777778
0.00000000 0.81934241 0.88888889
0.18065759 0.84732425 0.66666667
0.48600908 0.00000000 0.11111111
0.33333333 0.15267575 0.22222222
0.51399092 0.18065759 0.00000000
0.48600908 0.00000000 0.44444444
0.33333333 0.15267575 0.55555556
0.51399092 0.18065759 0.33333333
0.48600908 0.00000000 0.77777778
0.33333333 0.15267575 0.88888889
0.51399092 0.18065759 0.66666667
0.48600908 0.33333333 0.11111111
0.33333333 0.48600908 0.22222222
0.51399092 0.51399092 0.00000000
0.48600908 0.33333333 0.44444444
0.33333333 0.48600908 0.55555556
0.51399092 0.51399092 0.33333333
0.48600908 0.33333333 0.77777778
0.33333333 0.48600908 0.88888889
0.51399092 0.51399092 0.66666667
0.48600908 0.66666667 0.11111111
0.33333333 0.81934241 0.22222222
0.51399092 0.84732425 0.00000000
0.48600908 0.66666667 0.44444444
0.33333333 0.81934241 0.55555556
0.51399092 0.84732425 0.33333333
0.48600908 0.66666667 0.77777778
0.33333333 0.81934241 0.88888889
0.51399092 0.84732425 0.66666667
0.81934241 0.00000000 0.11111111
0.66666667 0.15267575 0.22222222
0.84732425 0.18065759 0.00000000
0.81934241 0.00000000 0.44444444
0.66666667 0.15267575 0.55555556
0.84732425 0.18065759 0.33333333
0.81934241 0.00000000 0.77777778
0.66666667 0.15267575 0.88888889
0.84732425 0.18065759 0.66666667
0.81934241 0.33333333 0.11111111
0.66666667 0.48600908 0.22222222
0.84732425 0.51399092 0.00000000
0.81934241 0.33333333 0.44444444
0.66666667 0.48600908 0.55555556
0.84732425 0.51399092 0.33333333
0.81934241 0.33333333 0.77777778
0.66666667 0.48600908 0.88888889
0.84732425 0.51399092 0.66666667
0.81934241 0.66666667 0.11111111
0.66666667 0.81934241 0.22222222
0.84732425 0.84732425 0.00000000
0.81934241 0.66666667 0.44444444
0.66666667 0.81934241 0.55555556
0.84732425 0.84732425 0.33333333
0.81934241 0.66666667 0.77777778
0.66666667 0.81934241 0.88888889
0.84732425 0.84732425 0.66666667
0.13496909 0.09550555 0.07661321
0.23782778 0.03946354 0.18772432
0.29386979 0.19836424 0.29883543
0.03946354 0.23782778 0.14560902
0.09550555 0.13496909 0.25672013
0.19836424 0.29386979 0.03449790
0.13496909 0.09550555 0.40994654
0.23782778 0.03946354 0.52105765
0.29386979 0.19836424 0.63216876
0.03946354 0.23782778 0.47894235
0.09550555 0.13496909 0.59005346
0.19836424 0.29386979 0.36783124
0.13496909 0.09550555 0.74327987
0.23782778 0.03946354 0.85439098
0.29386979 0.19836424 0.96550210
0.03946354 0.23782778 0.81227568
0.09550555 0.13496909 0.92338679
0.19836424 0.29386979 0.70116457
0.13496909 0.42883888 0.07661321
0.23782778 0.37279688 0.18772432
0.29386979 0.53169757 0.29883543
0.03946354 0.57116112 0.14560902
0.09550555 0.46830243 0.25672013
0.19836424 0.62720312 0.03449790
0.13496909 0.42883888 0.40994654
0.23782778 0.37279688 0.52105765
0.29386979 0.53169757 0.63216876
0.03946354 0.57116112 0.47894235
0.09550555 0.46830243 0.59005346
0.19836424 0.62720312 0.36783124
0.13496909 0.42883888 0.74327987
0.23782778 0.37279688 0.85439098
0.29386979 0.53169757 0.96550210
0.03946354 0.57116112 0.81227568
0.09550555 0.46830243 0.92338679
0.19836424 0.62720312 0.70116457
0.13496909 0.76217222 0.07661321
0.23782778 0.70613021 0.18772432
0.29386979 0.86503091 0.29883543
0.03946354 0.90449445 0.14560902
0.09550555 0.80163576 0.25672013
0.19836424 0.96053646 0.03449790
0.13496909 0.76217222 0.40994654
0.23782778 0.70613021 0.52105765
0.29386979 0.86503091 0.63216876
0.03946354 0.90449445 0.47894235
0.09550555 0.80163576 0.59005346
0.19836424 0.96053646 0.36783124
0.13496909 0.76217222 0.74327987
0.23782778 0.70613021 0.85439098
0.29386979 0.86503091 0.96550210
0.03946354 0.90449445 0.81227568
0.09550555 0.80163576 0.92338679
0.19836424 0.96053646 0.70116457
0.46830243 0.09550555 0.07661321
0.57116112 0.03946354 0.18772432
0.62720312 0.19836424 0.29883543
0.37279688 0.23782778 0.14560902
0.42883888 0.13496909 0.25672013
0.53169757 0.29386979 0.03449790
0.46830243 0.09550555 0.40994654
0.57116112 0.03946354 0.52105765
0.62720312 0.19836424 0.63216876
0.37279688 0.23782778 0.47894235
0.42883888 0.13496909 0.59005346
0.53169757 0.29386979 0.36783124
0.46830243 0.09550555 0.74327987
0.57116112 0.03946354 0.85439098
0.62720312 0.19836424 0.96550210
0.37279688 0.23782778 0.81227568
0.42883888 0.13496909 0.92338679
0.53169757 0.29386979 0.70116457
0.46830243 0.42883888 0.07661321
0.57116112 0.37279688 0.18772432
0.62720312 0.53169757 0.29883543
0.37279688 0.57116112 0.14560902
0.42883888 0.46830243 0.25672013
0.53169757 0.62720312 0.03449790
0.46830243 0.42883888 0.40994654
0.57116112 0.37279688 0.52105765
0.62720312 0.53169757 0.63216876
0.37279688 0.57116112 0.47894235
0.42883888 0.46830243 0.59005346
0.53169757 0.62720312 0.36783124
0.46830243 0.42883888 0.74327987
0.57116112 0.37279688 0.85439098
0.62720312 0.53169757 0.96550210
0.37279688 0.57116112 0.81227568
0.42883888 0.46830243 0.92338679
0.53169757 0.62720312 0.70116457
0.46830243 0.76217222 0.07661321
0.57116112 0.70613021 0.18772432
0.62720312 0.86503091 0.29883543
0.37279688 0.90449445 0.14560902
0.42883888 0.80163576 0.25672013
0.53169757 0.96053646 0.03449790
0.46830243 0.76217222 0.40994654
0.57116112 0.70613021 0.52105765
0.62720312 0.86503091 0.63216876
0.37279688 0.90449445 0.47894235
0.42883888 0.80163576 0.59005346
0.53169757 0.96053646 0.36783124
0.46830243 0.76217222 0.74327987
0.57116112 0.70613021 0.85439098
0.62720312 0.86503091 0.96550210
0.37279688 0.90449445 0.81227568
0.42883888 0.80163576 0.92338679
0.53169757 0.96053646 0.70116457
0.80163576 0.09550555 0.07661321
0.90449445 0.03946354 0.18772432
0.96053646 0.19836424 0.29883543
0.70613021 0.23782778 0.14560902
0.76217222 0.13496909 0.25672013
0.86503091 0.29386979 0.03449790
0.80163576 0.09550555 0.40994654
0.90449445 0.03946354 0.52105765
0.96053646 0.19836424 0.63216876
0.70613021 0.23782778 0.47894235
0.76217222 0.13496909 0.59005346
0.86503091 0.29386979 0.36783124
0.80163576 0.09550555 0.74327987
0.90449445 0.03946354 0.85439098
0.96053646 0.19836424 0.96550210
0.70613021 0.23782778 0.81227568
0.76217222 0.13496909 0.92338679
0.86503091 0.29386979 0.70116457
0.80163576 0.42883888 0.07661321
0.90449445 0.37279688 0.18772432
0.96053646 0.53169757 0.29883543
0.70613021 0.57116112 0.14560902
0.76217222 0.46830243 0.25672013
0.86503091 0.62720312 0.03449790
0.80163576 0.42883888 0.40994654
0.90449445 0.37279688 0.52105765
0.96053646 0.53169757 0.63216876
0.70613021 0.57116112 0.47894235
0.76217222 0.46830243 0.59005346
0.86503091 0.62720312 0.36783124
0.80163576 0.42883888 0.74327987
0.90449445 0.37279688 0.85439098
0.96053646 0.53169757 0.96550210
0.70613021 0.57116112 0.81227568
0.76217222 0.46830243 0.92338679
0.86503091 0.62720312 0.70116457
0.80163576 0.76217222 0.07661321
0.90449445 0.70613021 0.18772432
0.96053646 0.86503091 0.29883543
0.70613021 0.90449445 0.14560902
0.76217222 0.80163576 0.25672013
0.86503091 0.96053646 0.03449790
0.80163576 0.76217222 0.40994654
0.90449445 0.70613021 0.52105765
0.96053646 0.86503091 0.63216876
0.70613021 0.90449445 0.47894235
0.76217222 0.80163576 0.59005346
0.86503091 0.96053646 0.36783124
0.80163576 0.76217222 0.74327987
0.90449445 0.70613021 0.85439098
0.96053646 0.86503091 0.96550210
0.70613021 0.90449445 0.81227568
0.76217222 0.80163576 0.92338679
0.86503091 0.96053646 0.70116457
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