vasp
6.3.1
04May22 (build Jun 24 2022 14:24:36) complex parallel
Lin64
2022 12 29
14:51:18
(Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
0
Normal
Damped
F
2
1
1
1000
2
-1
0.00001000
0
0
500.00000000
75
2.35000000 1.44000000 1.34000000 0.99000000
F
0.40000000
1
F
F
F
T
1
MBJ
T
0.00000000 5.24709971 5.24709971
5.24709971 0.00000000 5.24709971
5.24709971 5.24709971 0.00000000
288.92687946
-0.09529074 0.09529074 0.09529074
0.09529074 -0.09529074 0.09529074
0.09529074 0.09529074 -0.09529074
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.75747178 0.24252822 0.24252822
0.24252822 0.75747178 0.75747178
0.24252822 0.24252822 0.75747178
0.75747178 0.75747178 0.24252822
0.24252822 0.75747178 0.24252822
0.75747178 0.24252822 0.75747178
1
2
3
4
5
6
7
8
9
10
0.00000000 0.00000000 0.00000000
0.33333330 0.00000000 0.00000000
0.33333330 0.33333330 0.00000000
-0.33333330 0.33333330 0.00000000
0.50000000 0.25000000 0.75000000
0.50000000 0.25609760 0.74390240
0.50000000 0.26219510 0.73780490
0.50000000 0.26829270 0.73170730
0.50000000 0.27439020 0.72560980
0.50000000 0.28048780 0.71951220
0.50000000 0.28658540 0.71341460
0.50000000 0.29268290 0.70731710
0.50000000 0.29878050 0.70121950
0.50000000 0.30487800 0.69512200
0.50000000 0.31097560 0.68902440
0.50000000 0.31707320 0.68292680
0.50000000 0.32317070 0.67682930
0.50000000 0.32926830 0.67073170
0.50000000 0.33536590 0.66463410
0.50000000 0.34146340 0.65853660
0.50000000 0.34756100 0.65243900
0.50000000 0.35365850 0.64634150
0.50000000 0.35975610 0.64024390
0.50000000 0.36585370 0.63414630
0.50000000 0.37195120 0.62804880
0.50000000 0.37804880 0.62195120
0.50000000 0.38414630 0.61585370
0.50000000 0.39024390 0.60975610
0.50000000 0.39634150 0.60365850
0.50000000 0.40243900 0.59756100
0.50000000 0.40853660 0.59146340
0.50000000 0.41463410 0.58536590
0.50000000 0.42073170 0.57926830
0.50000000 0.42682930 0.57317070
0.50000000 0.43292680 0.56707320
0.50000000 0.43902440 0.56097560
0.50000000 0.44512200 0.55487800
0.50000000 0.45121950 0.54878050
0.50000000 0.45731710 0.54268290
0.50000000 0.46341460 0.53658540
0.50000000 0.46951220 0.53048780
0.50000000 0.47560980 0.52439020
0.50000000 0.48170730 0.51829270
0.50000000 0.48780490 0.51219510
0.50000000 0.49390240 0.50609760
0.50000000 0.50000000 0.50000000
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0.48000000 0.48000000 0.48000000
0.47000000 0.47000000 0.47000000
0.46000000 0.46000000 0.46000000
0.45000000 0.45000000 0.45000000
0.44000000 0.44000000 0.44000000
0.43000000 0.43000000 0.43000000
0.42000000 0.42000000 0.42000000
0.41000000 0.41000000 0.41000000
0.40000000 0.40000000 0.40000000
0.39000000 0.39000000 0.39000000
0.38000000 0.38000000 0.38000000
0.37000000 0.37000000 0.37000000
0.36000000 0.36000000 0.36000000
0.35000000 0.35000000 0.35000000
0.34000000 0.34000000 0.34000000
0.33000000 0.33000000 0.33000000
0.32000000 0.32000000 0.32000000
0.31000000 0.31000000 0.31000000
0.30000000 0.30000000 0.30000000
0.29000000 0.29000000 0.29000000
0.28000000 0.28000000 0.28000000
0.27000000 0.27000000 0.27000000
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0.25000000 0.25000000 0.25000000
0.24000000 0.24000000 0.24000000
0.23000000 0.23000000 0.23000000
0.22000000 0.22000000 0.22000000
0.21000000 0.21000000 0.21000000
0.20000000 0.20000000 0.20000000
0.19000000 0.19000000 0.19000000
0.18000000 0.18000000 0.18000000
0.17000000 0.17000000 0.17000000
0.16000000 0.16000000 0.16000000
0.15000000 0.15000000 0.15000000
0.14000000 0.14000000 0.14000000
0.13000000 0.13000000 0.13000000
0.12000000 0.12000000 0.12000000
0.11000000 0.11000000 0.11000000
0.10000000 0.10000000 0.10000000
0.09000000 0.09000000 0.09000000
0.08000000 0.08000000 0.08000000
0.07000000 0.07000000 0.07000000
0.06000000 0.06000000 0.06000000
0.05000000 0.05000000 0.05000000
0.04000000 0.04000000 0.04000000
0.03000000 0.03000000 0.03000000
0.02000000 0.02000000 0.02000000
0.01000000 0.01000000 0.01000000
0.00000000 0.00000000 0.00000000
0.00862070 0.00000000 0.00862070
0.01724140 0.00000000 0.01724140
0.02586210 0.00000000 0.02586210
0.03448280 0.00000000 0.03448280
0.04310340 0.00000000 0.04310340
0.05172410 0.00000000 0.05172410
0.06034480 0.00000000 0.06034480
0.06896550 0.00000000 0.06896550
0.07758620 0.00000000 0.07758620
0.08620690 0.00000000 0.08620690
0.09482760 0.00000000 0.09482760
0.10344830 0.00000000 0.10344830
0.11206900 0.00000000 0.11206900
0.12068970 0.00000000 0.12068970
0.12931030 0.00000000 0.12931030
0.13793100 0.00000000 0.13793100
0.14655170 0.00000000 0.14655170
0.15517240 0.00000000 0.15517240
0.16379310 0.00000000 0.16379310
0.17241380 0.00000000 0.17241380
0.18103450 0.00000000 0.18103450
0.18965520 0.00000000 0.18965520
0.19827590 0.00000000 0.19827590
0.20689660 0.00000000 0.20689660
0.21551720 0.00000000 0.21551720
0.22413790 0.00000000 0.22413790
0.23275860 0.00000000 0.23275860
0.24137930 0.00000000 0.24137930
0.25000000 0.00000000 0.25000000
0.25862070 0.00000000 0.25862070
0.26724140 0.00000000 0.26724140
0.27586210 0.00000000 0.27586210
0.28448280 0.00000000 0.28448280
0.29310340 0.00000000 0.29310340
0.30172410 0.00000000 0.30172410
0.31034480 0.00000000 0.31034480
0.31896550 0.00000000 0.31896550
0.32758620 0.00000000 0.32758620
0.33620690 0.00000000 0.33620690
0.34482760 0.00000000 0.34482760
0.35344830 0.00000000 0.35344830
0.36206900 0.00000000 0.36206900
0.37068970 0.00000000 0.37068970
0.37931030 0.00000000 0.37931030
0.38793100 0.00000000 0.38793100
0.39655170 0.00000000 0.39655170
0.40517240 0.00000000 0.40517240
0.41379310 0.00000000 0.41379310
0.42241380 0.00000000 0.42241380
0.43103450 0.00000000 0.43103450
0.43965520 0.00000000 0.43965520
0.44827590 0.00000000 0.44827590
0.45689660 0.00000000 0.45689660
0.46551720 0.00000000 0.46551720
0.47413790 0.00000000 0.47413790
0.48275860 0.00000000 0.48275860
0.49137930 0.00000000 0.49137930
0.50000000 0.00000000 0.50000000
0.50000000 0.00862070 0.50862070
0.50000000 0.01724140 0.51724140
0.50000000 0.02586210 0.52586210
0.50000000 0.03448280 0.53448280
0.50000000 0.04310340 0.54310340
0.50000000 0.05172410 0.55172410
0.50000000 0.06034480 0.56034480
0.50000000 0.06896550 0.56896550
0.50000000 0.07758620 0.57758620
0.50000000 0.08620690 0.58620690
0.50000000 0.09482760 0.59482760
0.50000000 0.10344830 0.60344830
0.50000000 0.11206900 0.61206900
0.50000000 0.12068970 0.62068970
0.50000000 0.12931030 0.62931030
0.50000000 0.13793100 0.63793100
0.50000000 0.14655170 0.64655170
0.50000000 0.15517240 0.65517240
0.50000000 0.16379310 0.66379310
0.50000000 0.17241380 0.67241380
0.50000000 0.18103450 0.68103450
0.50000000 0.18965520 0.68965520
0.50000000 0.19827590 0.69827590
0.50000000 0.20689660 0.70689660
0.50000000 0.21551720 0.71551720
0.50000000 0.22413790 0.72413790
0.50000000 0.23275860 0.73275860
0.50000000 0.24137930 0.74137930
0.50000000 0.25000000 0.75000000
0.49375000 0.25625000 0.75000000
0.48750000 0.26250000 0.75000000
0.48125000 0.26875000 0.75000000
0.47500000 0.27500000 0.75000000
0.46875000 0.28125000 0.75000000
0.46250000 0.28750000 0.75000000
0.45625000 0.29375000 0.75000000
0.45000000 0.30000000 0.75000000
0.44375000 0.30625000 0.75000000
0.43750000 0.31250000 0.75000000
0.43125000 0.31875000 0.75000000
0.42500000 0.32500000 0.75000000
0.41875000 0.33125000 0.75000000
0.41250000 0.33750000 0.75000000
0.40625000 0.34375000 0.75000000
0.40000000 0.35000000 0.75000000
0.39375000 0.35625000 0.75000000
0.38750000 0.36250000 0.75000000
0.38125000 0.36875000 0.75000000
0.37500000 0.37500000 0.75000000
0.03703704
0.29629630
0.22222222
0.44444444
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
0.00000000
0.00000000
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0.00000000
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0.00000000
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0.00000000
0.00000000
0.00000000
0.00000000
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0.00000000
0.00000000
0.00000000
0.00000000
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0.00000000
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0.00000000
0.00000000
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0.00000000
0.00000000
0.00000000
0.00000000
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0.00000000
0.00000000
0.00000000
0.00000000
0.00000000
0.00000000
(Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
F
normal
500.00000000
449.70400000
0.00001000
53
10
75
-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
1
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
F
1000
-5
2
500.00000000
T
F
0.00000000
0.00000003
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
42
42
42
84
84
84
F
0
-1
0
0
0.00000000
0.00010000
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
1
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
--
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
17.33561277
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
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
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 5.24709971 5.24709971
5.24709971 0.00000000 5.24709971
5.24709971 5.24709971 0.00000000
288.92687946
-0.09529074 0.09529074 0.09529074
0.09529074 -0.09529074 0.09529074
0.09529074 0.09529074 -0.09529074
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.75747178 0.24252822 0.24252822
0.24252822 0.75747178 0.75747178
0.24252822 0.24252822 0.75747178
0.75747178 0.75747178 0.24252822
0.24252822 0.75747178 0.24252822
0.75747178 0.24252822 0.75747178
1.00000000
211.77746808
-4563.71516339
-1719.07002652
-89.24281556
10824.37132980
-9102.37505576
-0.00751699
1832.01019705
6183.78950611
3577.53792281
3577.54543981
3577.54042848
2944.50649459
2944.50631404
2944.50643440
2816.33304752
2816.33486983
2816.33365496
2785.40316756
2785.42391417
2785.41008310
2777.84028233
2777.83446953
2777.83834473
2.00000000
142350.47404134
142350.47847920
142350.47552063
1.24872959
460247.43960851
460247.45494825
460247.44472176
1.26323690
1607048.15718939
1607048.18601218
1607048.16679699
1.00000000
1607171.77965811
1607171.79016622
1607171.78316082
1.06091684
58006.29262155
58006.30625798
58006.29716702
1.39499760