vasp
6.4.3
19Mar24 (build May 12 2024 01:18:22) complex parallel
Lin64
2024 09 12
11:08:05
Cs16NaAg7In8Cl48 (P1) ~META-GGA
0
Accurate
Damped
F
2
2
1
1000
2
-1
0.00001000
-0.02000000
0
2
1
500.00000000
600
2.35000000 1.44000000 1.54000000 0.99000000 1.34000000
Auto
0.40000000
0
0.05000000
1
F
T
12
T
F
T
MBJ
T
1
14.69917594 0.00000000 0.00000000
7.34958798 12.72985978 0.00000000
7.34958798 4.24328659 12.00182690
2245.76322987
0.06803102 -0.03927773 -0.02777355
0.00000000 0.07855546 -0.02777355
0.00000000 0.00000000 0.08332065
0.12480753 0.12480753 0.12480753
0.37519247 0.37519247 0.37519247
0.12480753 0.12480753 0.62557741
0.37519247 0.37519247 0.87442259
0.12480753 0.62557741 0.12480753
0.37519247 0.87442259 0.37519247
0.12504388 0.62498537 0.62498537
0.37495612 0.87501463 0.87501463
0.62557741 0.12480753 0.12480753
0.87442259 0.37519247 0.37519247
0.62498537 0.12504388 0.62498537
0.87501463 0.37495612 0.87501463
0.62498537 0.62498537 0.12504388
0.87501463 0.87501463 0.37495612
0.62498537 0.62498537 0.62498537
0.87501463 0.87501463 0.87501463
0.00000000 0.00000000 0.00000000
0.99960427 0.99960427 0.50039573
0.99960427 0.50039573 0.99960427
0.99960427 0.50039573 0.50039573
0.50039573 0.99960427 0.99960427
0.50039573 0.99960427 0.50039573
0.50039573 0.50039573 0.99960427
0.50000000 0.50000000 0.50000000
0.25000000 0.25000000 0.25000000
0.37980313 0.12019687 0.12019687
0.12019687 0.37980313 0.37980313
0.12019687 0.12019687 0.37980313
0.37980313 0.37980313 0.12019687
0.12019687 0.37980313 0.12019687
0.37980313 0.12019687 0.37980313
0.37811494 0.12188506 0.62197768
0.12188506 0.37811494 0.87802232
0.12188930 0.12188930 0.87811070
0.37811070 0.37811070 0.62188930
0.12188506 0.37811494 0.62197768
0.37811494 0.12188506 0.87802232
0.37811494 0.62197768 0.12188506
0.12188506 0.87802232 0.37811494
0.12188506 0.62197768 0.37811494
0.37811494 0.87802232 0.12188506
0.12188930 0.87811070 0.12188930
0.37811070 0.62188930 0.37811070
0.37811070 0.62188930 0.62188930
0.12188930 0.87811070 0.87811070
0.12188506 0.62197768 0.87802232
0.37811494 0.87802232 0.62197768
0.12188506 0.87802232 0.62197768
0.37811494 0.62197768 0.87802232
0.87811070 0.12188930 0.12188930
0.62188930 0.37811070 0.37811070
0.62197768 0.12188506 0.37811494
0.87802232 0.37811494 0.12188506
0.62197768 0.37811494 0.12188506
0.87802232 0.12188506 0.37811494
0.87802232 0.12188506 0.62197768
0.62197768 0.37811494 0.87802232
0.62197768 0.12188506 0.87802232
0.87802232 0.37811494 0.62197768
0.62188930 0.37811070 0.62188930
0.87811070 0.12188930 0.87811070
0.87802232 0.62197768 0.12188506
0.62197768 0.87802232 0.37811494
0.62188930 0.62188930 0.37811070
0.87811070 0.87811070 0.12188930
0.62197768 0.87802232 0.12188506
0.87802232 0.62197768 0.37811494
0.87794469 0.62205531 0.62205531
0.62205531 0.87794469 0.87794469
0.62205531 0.62205531 0.87794469
0.87794469 0.87794469 0.62205531
0.62205531 0.87794469 0.62205531
0.87794469 0.62205531 0.87794469
0.25000000 0.25000000 0.75000000
0.25000000 0.75000000 0.25000000
0.25000000 0.75000000 0.75000000
0.75000000 0.25000000 0.25000000
0.75000000 0.25000000 0.75000000
0.75000000 0.75000000 0.25000000
0.75000000 0.75000000 0.75000000
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
3 3 3
0.00000000 0.00000000 0.00000000
0.33333333 0.00000000 0.00000000
0.00000000 0.33333333 0.00000000
0.00000000 0.00000000 0.33333333
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.33333333 -0.00000000 -0.00000000
0.33333333 0.33333333 -0.00000000
-0.33333333 0.33333333 -0.00000000
0.03703704
0.29629630
0.22222222
0.44444444
Cs16NaAg7In8Cl48 (P1) ~META-GGA
F
accura
500.00000000
449.70400000
0.00001000
53
10
640
-1
-1
668.00000000
0
0
0
0
0.00000000
0
0.05000000
0.50000000
T
T
T
-0.00025000 -0.00025000 -0.00025000 -0.00025000 -0.00025000
-100
2
F
0
2
1
2
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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
T
1000
-5
2
500.00000000
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
F
108
108
108
216
216
216
F
0
-1
0
2
0.00000000
-0.02000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
10.00000000
2
0.00001000
12
2.35000000 1.44000000 1.54000000 0.99000000 1.34000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
T
F
F
F
T
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
64
4
-1
T
F
F
F
F
F
3
-1
F
132.90000000 114.82000000 22.99000000 35.45300000 107.86800000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
MBJ
1
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
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
0
F
-1
F
-0.84910000
1.39626340
0.00000000
0.12340000
1.00000000
6.30000000
0.00930000
0
16.84322422
1.00000000
F
F
F
F
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
-1
-1
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-1.60000002
-1.60000002
-1.00000000
F
0.01000000
15
-1
0.00000000
0
0
-1
-1
-1
1
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
1
F
F
80
5
ion
element
atomtype
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
In 2
In 2
In 2
In 2
In 2
In 2
In 2
In 2
Na 3
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Ag 5
Ag 5
Ag 5
Ag 5
Ag 5
Ag 5
Ag 5
type
atomspertype
element
mass
valence
pseudopotential
16Cs 132.90000000 9.00000000 PAW_PBE Cs_sv 08Apr2002
8In 114.82000000 13.00000000 PAW_PBE In_d 06Sep2000
1Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006
48Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000
7Ag 107.86800000 11.00000000 PAW_PBE Ag 02Apr2005
14.69917594 0.00000000 0.00000000
7.34958798 12.72985978 0.00000000
7.34958798 4.24328659 12.00182690
2245.76322987
0.06803102 -0.03927773 -0.02777355
0.00000000 0.07855546 -0.02777355
0.00000000 0.00000000 0.08332065
0.12480753 0.12480753 0.12480753
0.37519247 0.37519247 0.37519247
0.12480753 0.12480753 0.62557741
0.37519247 0.37519247 0.87442259
0.12480753 0.62557741 0.12480753
0.37519247 0.87442259 0.37519247
0.12504388 0.62498537 0.62498537
0.37495612 0.87501463 0.87501463
0.62557741 0.12480753 0.12480753
0.87442259 0.37519247 0.37519247
0.62498537 0.12504388 0.62498537
0.87501463 0.37495612 0.87501463
0.62498537 0.62498537 0.12504388
0.87501463 0.87501463 0.37495612
0.62498537 0.62498537 0.62498537
0.87501463 0.87501463 0.87501463
0.00000000 0.00000000 0.00000000
0.99960427 0.99960427 0.50039573
0.99960427 0.50039573 0.99960427
0.99960427 0.50039573 0.50039573
0.50039573 0.99960427 0.99960427
0.50039573 0.99960427 0.50039573
0.50039573 0.50039573 0.99960427
0.50000000 0.50000000 0.50000000
0.25000000 0.25000000 0.25000000
0.37980313 0.12019687 0.12019687
0.12019687 0.37980313 0.37980313
0.12019687 0.12019687 0.37980313
0.37980313 0.37980313 0.12019687
0.12019687 0.37980313 0.12019687
0.37980313 0.12019687 0.37980313
0.37811494 0.12188506 0.62197768
0.12188506 0.37811494 0.87802232
0.12188930 0.12188930 0.87811070
0.37811070 0.37811070 0.62188930
0.12188506 0.37811494 0.62197768
0.37811494 0.12188506 0.87802232
0.37811494 0.62197768 0.12188506
0.12188506 0.87802232 0.37811494
0.12188506 0.62197768 0.37811494
0.37811494 0.87802232 0.12188506
0.12188930 0.87811070 0.12188930
0.37811070 0.62188930 0.37811070
0.37811070 0.62188930 0.62188930
0.12188930 0.87811070 0.87811070
0.12188506 0.62197768 0.87802232
0.37811494 0.87802232 0.62197768
0.12188506 0.87802232 0.62197768
0.37811494 0.62197768 0.87802232
0.87811070 0.12188930 0.12188930
0.62188930 0.37811070 0.37811070
0.62197768 0.12188506 0.37811494
0.87802232 0.37811494 0.12188506
0.62197768 0.37811494 0.12188506
0.87802232 0.12188506 0.37811494
0.87802232 0.12188506 0.62197768
0.62197768 0.37811494 0.87802232
0.62197768 0.12188506 0.87802232
0.87802232 0.37811494 0.62197768
0.62188930 0.37811070 0.62188930
0.87811070 0.12188930 0.87811070
0.87802232 0.62197768 0.12188506
0.62197768 0.87802232 0.37811494
0.62188930 0.62188930 0.37811070
0.87811070 0.87811070 0.12188930
0.62197768 0.87802232 0.12188506
0.87802232 0.62197768 0.37811494
0.87794469 0.62205531 0.62205531
0.62205531 0.87794469 0.87794469
0.62205531 0.62205531 0.87794469
0.87794469 0.87794469 0.62205531
0.62205531 0.87794469 0.62205531
0.87794469 0.62205531 0.87794469
0.25000000 0.25000000 0.75000000
0.25000000 0.75000000 0.25000000
0.25000000 0.75000000 0.75000000
0.75000000 0.25000000 0.25000000
0.75000000 0.25000000 0.75000000
0.75000000 0.75000000 0.25000000
0.75000000 0.75000000 0.75000000
1.00000000
1723.32419982
-36422.04803858
-13025.72486744
559742.46288338
40310.23947133
-27753.70333352
-0.01749512
****************
49199.09555040
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1.22270666