vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2023 04 15
02:03:09
(Cr) ,GW, quasi-shifts, hybrid HSE06
1
Normal
Damped
F
1
0
1
60
2
-1
0.00000001
-0.02000000
0
2
1
265.68100000
60
1.18000000
Auto
0.40000000
1
0.20000000
1
T
T
0.20000000
T
1
1
1
1
4
Normal
-1.41092335 -1.41092335 1.41092335
-1.41092335 1.41092335 -1.41092335
1.41092335 -1.41092335 -1.41092335
11.23492697
-0.35437786 -0.35437786 0.00000000
-0.35437786 0.00000000 -0.35437786
0.00000000 -0.35437786 -0.35437786
0.00000000 0.00000000 0.00000000
1
7 7 7
0.00000000 0.00000000 0.00000000
0.14285714 0.00000000 0.00000000
0.00000000 0.14285714 0.00000000
0.00000000 0.00000000 0.14285714
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.14285714 0.00000000 0.00000000
0.28571429 0.00000000 0.00000000
0.42857143 0.00000000 0.00000000
0.14285714 0.14285714 0.00000000
0.28571429 0.14285714 0.00000000
0.42857143 0.14285714 -0.00000000
0.28571429 0.28571429 0.00000000
0.14285714 0.14285714 0.14285714
0.28571429 0.14285714 0.14285714
-0.14285714 0.14285714 0.14285714
0.28571429 0.28571429 0.14285714
-0.28571429 0.28571429 0.14285714
-0.42857143 0.42857143 0.14285714
-0.28571429 0.42857143 0.14285714
-0.42857143 -0.42857143 0.14285714
-0.28571429 0.28571429 0.28571429
-0.42857143 0.42857143 0.28571429
-0.42857143 -0.42857143 0.28571429
-0.42857143 0.42857143 0.42857143
0.00291545
0.03498542
0.03498542
0.03498542
0.06997085
0.13994169
0.06997085
0.06997085
0.02332362
0.06997085
0.01749271
0.02332362
0.06997085
0.06997085
0.06997085
0.06997085
0.01749271
0.06997085
0.02332362
0.01749271
(Cr) ,GW, quasi-shifts, hybrid HSE06
F
normal
265.68100000
519.42400000
0.00000001
53
10
60
-1
-1
12.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000
-100
2
F
1
0
1
1
F
1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
0
2
265.68100000
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
10
10
10
20
20
20
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
3
0.00001000
0
1.18000000
301
10.00000000
-10.00000000
0.00000000
1
T
F
T
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
51.99600000
0.00000000
1.00000000
T
T
F
0
F
0
--
1
T
normal
F
F
F
F
F
-1.00000000
0
0
0.25000000
-1.00000000
0.00000000
0.75000000
0.75000000
1.00000000
1.00000000
1
1
1
F
F
F
4
1
F
0.20000000
0.20000000
1
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
6.74095618
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
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
1
1
ion
element
atomtype
Cr 1
type
atomspertype
element
mass
valence
pseudopotential
1Cr 51.99600000 12.00000000 PAW_PBE Cr_pv 02Aug2007
-1.41092335 -1.41092335 1.41092335
-1.41092335 1.41092335 -1.41092335
1.41092335 -1.41092335 -1.41092335
11.23492697
-0.35437786 -0.35437786 0.00000000
-0.35437786 0.00000000 -0.35437786
0.00000000 -0.35437786 -0.35437786
0.00000000 0.00000000 0.00000000
93.04380797
-1337.10363232
-280.27794156
41.36240934
1490.54918106
-1533.27460373
-0.00796849
-159.86642713
1642.28578088
-11.53372986
-11.52576137
-11.53107370
-11.57783202
-11.57096914
-11.57554440
-11.61329215
-11.60921314
-11.61193248
-11.63603909
-11.63471375
-11.63559731
-11.65028915
-11.65086877
-11.65048236
-11.65916617
-11.66068423
-11.65967219
-11.66441247
-11.66585362
-11.66489286
-11.66725198
-11.66814676
-11.66755024