vasp
6.4.3
19Mar24 (build May 12 2024 01:18:22) complex parallel
Lin64
2024 09 12
17:17:55
(Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
0
Accurate
Damped
F
2
2
1
300
2
-1
0.00001000
-0.02000000
0
2
1
500.00000000
75
2.35000000 1.44000000 1.34000000 0.99000000
F
0.40000000
1
0.20000000
1
F
F
F
T
MBJ
T
1
0.00000000 5.19451288 5.19451288
5.19451288 0.00000000 5.19451288
5.19451288 5.19451288 0.00000000
280.32670871
-0.09625542 0.09625542 0.09625542
0.09625542 -0.09625542 0.09625542
0.09625542 0.09625542 -0.09625542
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.75609826 0.24390174 0.24390174
0.24390174 0.75609826 0.75609826
0.24390174 0.24390174 0.75609826
0.75609826 0.75609826 0.24390174
0.24390174 0.75609826 0.24390174
0.75609826 0.24390174 0.75609826
1
2
3
4
5
6
7
8
9
10
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
(Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
F
accura
500.00000000
449.70400000
0.00001000
53
10
128
-1
-1
84.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
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
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
T
300
-5
2
500.00000000
T
F
0.00000000
0.00000002
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
54
54
54
108
108
108
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 1.44000000 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
64
4
-1
T
F
F
F
F
F
3
-1
F
132.90000000 114.82000000 107.86800000 35.45300000
0.00000000 0.00000000 0.00000000 0.00000000
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
16.81960252
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
10
4
ion
element
atomtype
Cs 1
Cs 1
In 2
Ag 3
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
type
atomspertype
element
mass
valence
pseudopotential
2Cs 132.90000000 9.00000000 PAW_PBE Cs_sv 08Apr2002
1In 114.82000000 13.00000000 PAW_PBE In_d 06Sep2000
1Ag 107.86800000 11.00000000 PAW_PBE Ag 02Apr2005
6Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000
0.00000000 5.19451288 5.19451288
5.19451288 0.00000000 5.19451288
5.19451288 5.19451288 0.00000000
280.32670871
-0.09625542 0.09625542 0.09625542
0.09625542 -0.09625542 0.09625542
0.09625542 0.09625542 -0.09625542
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.75609826 0.24390174 0.24390174
0.24390174 0.75609826 0.75609826
0.24390174 0.24390174 0.75609826
0.75609826 0.75609826 0.24390174
0.24390174 0.75609826 0.24390174
0.75609826 0.24390174 0.75609826
1.00000000
218.27460992
-4615.04387422
-1635.33008905
69601.51194358
5102.76076097
-3485.51647609
-0.01853966
-782413.25654496
6183.78950611
-711042.82870341
-711042.81016375
-711042.82252352
-713065.89375616
-713065.89822278
-713065.89524503
-713176.35266465
-713176.34462860
-713176.34998597
-713204.43461604
-713204.43508587
-713204.43477265
-713212.28849639
-713212.29444405
-713212.29047894
1.22418671
6152.89604494
6152.88516660
6152.89241883
NaN