vasp
6.4.3
19Mar24 (build May 12 2024 01:18:22) complex parallel
Lin64
2024 09 12
09:05:01
Cs8Na3YAgIn2BiCl24 (P1) ~ Cs2InAgCl6.cif (VASP)
0
Accurate
Damped
F
2
2
1
1000
2
-1
0.00001000
-0.02000000
0
2
1
500.00000000
291
2.35000000 1.46000000 1.62000000 1.44000000 1.54000000 1.34000000 0.99000000
F
0.40000000
0
0.05000000
1
F
F
F
T
MBJ
T
1
10.55556527 0.00000000 0.00000000
0.00000000 10.59851926 0.00000000
0.00000000 0.00000000 10.59851926
1185.69197987
0.09473675 0.00000000 0.00000000
0.00000000 0.09435280 0.00000000
0.00000000 0.00000000 0.09435280
0.25615146 0.25154081 0.74845919
0.25615146 0.74845919 0.74845919
0.25615146 0.74845919 0.25154081
0.25615146 0.25154081 0.25154081
0.74384854 0.25154081 0.25154081
0.74384854 0.74845919 0.25154081
0.74384854 0.74845919 0.74845919
0.74384854 0.25154081 0.74845919
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.50000000
0.50000000 0.50000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.00000000
0.50000000 0.50000000 0.50000000
0.25267233 0.00000000 0.00000000
0.50000000 0.00000000 0.73799001
0.74732767 0.00000000 0.00000000
0.50000000 0.73799001 0.00000000
0.50000000 0.26200999 0.00000000
0.00000000 0.00000000 0.74848936
0.25001990 0.50000000 0.50000000
0.50000000 0.50000000 0.24118143
0.74998010 0.50000000 0.50000000
0.50000000 0.24118143 0.50000000
0.50000000 0.75881857 0.50000000
0.00000000 0.50000000 0.25551942
0.73738011 0.00000000 0.50000000
0.00000000 0.00000000 0.25151064
0.26261989 0.00000000 0.50000000
0.00000000 0.74448058 0.50000000
0.00000000 0.25551942 0.50000000
0.50000000 0.00000000 0.26200999
0.73738011 0.50000000 0.00000000
0.00000000 0.50000000 0.74448058
0.26261989 0.50000000 0.00000000
0.00000000 0.25151064 0.00000000
0.00000000 0.74848936 0.00000000
0.50000000 0.50000000 0.75881857
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
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
0.00000000 0.33333333 0.00000000
0.33333333 0.33333333 0.00000000
0.00000000 0.33333333 0.33333333
0.33333333 0.33333333 0.33333333
0.03703704
0.07407407
0.14814815
0.29629630
0.14814815
0.29629630
Cs8Na3YAgIn2BiCl24 (P1) ~ Cs2InAgCl6.ci
F
accura
500.00000000
470.88900000
0.00001000
53
10
300
-1
-1
324.00000000
0
0
0
0
0.00000000
0
0.05000000
0.50000000
T
T
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-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
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
0.00000001
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
80
80
80
160
160
160
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
0
2.35000000 1.46000000 1.62000000 1.44000000 1.54000000 1.34000000 0.99000000
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
10
4
-1
T
F
F
F
F
F
3
-1
F
132.90000000 208.98000000 88.90600000 114.82000000 22.99000000 107.86800000 35.45300000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 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
17.78537970
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
40
7
ion
element
atomtype
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Cs 1
Bi 2
Y 3
In 4
In 4
Na 5
Na 5
Na 5
Ag 6
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
Cl 7
type
atomspertype
element
mass
valence
pseudopotential
8Cs 132.90000000 9.00000000 PAW_PBE Cs_sv 08Apr2002
1Bi 208.98000000 15.00000000 PAW_PBE Bi_d 06Sep2000
1Y 88.90600000 11.00000000 PAW_PBE Y_sv 25May2007
2In 114.82000000 13.00000000 PAW_PBE In_d 06Sep2000
3Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006
1Ag 107.86800000 11.00000000 PAW_PBE Ag 02Apr2005
24Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000
10.55556527 0.00000000 0.00000000
0.00000000 10.59851926 0.00000000
0.00000000 0.00000000 10.59851926
1185.69197987
0.09473675 0.00000000 0.00000000
0.00000000 0.09435280 0.00000000
0.00000000 0.00000000 0.09435280
0.25615146 0.25154081 0.74845919
0.25615146 0.74845919 0.74845919
0.25615146 0.74845919 0.25154081
0.25615146 0.25154081 0.25154081
0.74384854 0.25154081 0.25154081
0.74384854 0.74845919 0.25154081
0.74384854 0.74845919 0.74845919
0.74384854 0.25154081 0.74845919
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.50000000
0.50000000 0.50000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.00000000
0.50000000 0.50000000 0.50000000
0.25267233 0.00000000 0.00000000
0.50000000 0.00000000 0.73799001
0.74732767 0.00000000 0.00000000
0.50000000 0.73799001 0.00000000
0.50000000 0.26200999 0.00000000
0.00000000 0.00000000 0.74848936
0.25001990 0.50000000 0.50000000
0.50000000 0.50000000 0.24118143
0.74998010 0.50000000 0.50000000
0.50000000 0.24118143 0.50000000
0.50000000 0.75881857 0.50000000
0.00000000 0.50000000 0.25551942
0.73738011 0.00000000 0.50000000
0.00000000 0.00000000 0.25151064
0.26261989 0.00000000 0.50000000
0.00000000 0.74448058 0.50000000
0.00000000 0.25551942 0.50000000
0.50000000 0.00000000 0.26200999
0.73738011 0.50000000 0.00000000
0.00000000 0.50000000 0.74448058
0.26261989 0.50000000 0.00000000
0.00000000 0.25151064 0.00000000
0.00000000 0.74848936 0.00000000
0.50000000 0.50000000 0.75881857
1.00000000
817.31406934
-16840.38305326
-6124.82645171
317357.14524276
18651.76432067
-12449.03912358
-0.01235213
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23773.95583886
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