vasp
6.4.1
05Apr23 (build Apr 16 2023 21:42:41) complex parallel
Lin64
2024 08 08
20:31:57
0
Accurate
Damped
F
1
2
1
1000
2
-1
0.00001000
-0.02000000
0
2
1
500.00000000
573
2.35000000 1.46000000 1.54000000 0.99000000 1.62000000 1.44000000 1.34000000
F
0.40000000
0
0.05000000
1
F
T
12
T
F
T
1
MBJ
T
14.98491908 0.00233215 -0.00604652
7.49447877 12.97791316 -0.00481076
7.48819540 4.32506332 12.23239361
2379.35953918
0.06672878 -0.03854459 -0.02722037
-0.00002298 0.07705717 -0.02723139
0.00003298 0.00001125 0.08172598
0.37544680 0.37545425 0.37557234
0.12686146 0.12671455 0.12329994
0.37537068 0.37324007 0.87467642
0.12445204 0.12541538 0.62488053
0.37634082 0.87438871 0.37305699
0.12420863 0.62387081 0.12430084
0.37616539 0.87583839 0.87568601
0.12564761 0.62369319 0.62680798
0.87383755 0.37601531 0.37436935
0.62406461 0.12442329 0.12334885
0.87561976 0.37591009 0.87540239
0.62394995 0.12614632 0.62751701
0.87480374 0.87490797 0.37532288
0.62602265 0.62623308 0.12476723
0.87265746 0.87423832 0.87645642
0.62490926 0.62340878 0.62468650
0.99872043 0.00120731 0.99879147
0.24997719 0.25003471 0.24736934
0.25340747 0.25335369 0.74929961
0.25473195 0.74797055 0.25202812
0.25209915 0.74531503 0.74792842
0.74791402 0.25464233 0.25211661
0.74663626 0.74659625 0.25074888
0.75001587 0.74999936 0.75259191
0.38145524 0.11909219 0.11854486
0.12225308 0.12286744 0.37755852
0.12249333 0.37713807 0.37729732
0.11879340 0.38120564 0.11880021
0.37722518 0.12273537 0.37705926
0.37766426 0.37716232 0.12211002
0.37765002 0.12323468 0.62256608
0.12615511 0.12636810 0.87392701
0.11904627 0.38123513 0.88094869
0.12296894 0.37754971 0.62273477
0.38133906 0.11932597 0.88072056
0.38163254 0.38100681 0.61904172
0.37863193 0.62162286 0.12219980
0.12257815 0.62177210 0.37824514
0.12242665 0.87779291 0.37838128
0.12531165 0.87494939 0.12506028
0.38220489 0.61784146 0.38214388
0.38212881 0.88180630 0.11817569
0.38194890 0.61800621 0.61888955
0.11869190 0.61844144 0.88129075
0.12597883 0.87372778 0.87388174
0.12256219 0.87718196 0.62252487
0.37800363 0.62170650 0.87688270
0.37776199 0.87692536 0.62218535
0.87390159 0.12641221 0.12597672
0.62220444 0.12310926 0.37777762
0.61888006 0.38117054 0.38193214
0.62255243 0.37777845 0.12253588
0.87689793 0.12339741 0.37798849
0.88127003 0.38158783 0.11868285
0.87467194 0.12472824 0.62393902
0.61995731 0.12056781 0.87944692
0.62331026 0.37605520 0.87527594
0.62062979 0.37916046 0.62085202
0.87106932 0.12833384 0.87165635
0.87557138 0.37677992 0.62320093
0.88090950 0.61877577 0.11903503
0.61908621 0.61821644 0.38173143
0.62230050 0.87677932 0.37742681
0.61917947 0.88120716 0.11873790
0.87668525 0.62211100 0.37760423
0.87366720 0.87375051 0.12595060
0.87719337 0.62247453 0.62308836
0.62290864 0.62221284 0.87739468
0.61909959 0.88141420 0.88094587
0.62275909 0.87723815 0.62296461
0.88118397 0.61878055 0.88121634
0.87720207 0.87762544 0.62306553
0.99905650 0.00089725 0.50089591
0.99931004 0.49934661 0.50065432
0.50002609 0.99999190 0.50001178
0.50085477 0.49910240 0.99909931
0.00002051 0.49999118 0.00000876
0.50084915 0.00090295 0.99909598
0.50101341 0.49893234 0.50106573
0.74501148 0.25145486 0.74854585
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
-0.00000000 0.33333333 -0.00000000
0.33333333 0.33333333 0.00000000
-0.33333333 0.33333333 -0.00000000
-0.00000000 0.00000000 0.33333333
0.33333333 0.00000000 0.33333333
-0.33333333 -0.00000000 0.33333333
-0.00000000 0.33333333 0.33333333
0.33333333 0.33333333 0.33333333
-0.33333333 0.33333333 0.33333333
0.00000000 -0.33333333 0.33333333
0.33333333 -0.33333333 0.33333333
-0.33333333 -0.33333333 0.33333333
0.03703704
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
0.07407407
unknown system
F
accura
500.00000000
470.88900000
0.00001000
53
10
576
-1
-1
638.00000000
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
1
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
F
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
112
112
112
224
224
224
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 1.46000000 1.54000000 0.99000000 1.62000000 1.44000000 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 208.98000000 22.99000000 35.45300000 88.90600000 114.82000000 107.86800000
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
--
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
2
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
17.84519654
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
-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
7
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
Bi 2
Na 3
Na 3
Na 3
Na 3
Na 3
Na 3
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
Y 5
Y 5
Y 5
Y 5
In 6
In 6
In 6
Ag 7
type
atomspertype
element
mass
valence
pseudopotential
16Cs 132.90000000 9.00000000 PAW_PBE Cs_sv 08Apr2002
1Bi 208.98000000 15.00000000 PAW_PBE Bi_d 06Sep2000
7Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006
48Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000
4Y 88.90600000 11.00000000 PAW_PBE Y_sv 25May2007
3In 114.82000000 13.00000000 PAW_PBE In_d 06Sep2000
1Ag 107.86800000 11.00000000 PAW_PBE Ag 02Apr2005
14.98491908 0.00233215 -0.00604652
7.49447877 12.97791316 -0.00481076
7.48819540 4.32506332 12.23239361
2379.35953918
0.06672878 -0.03854459 -0.02722037
-0.00002298 0.07705717 -0.02723139
0.00003298 0.00001125 0.08172598
0.37544680 0.37545425 0.37557234
0.12686146 0.12671455 0.12329994
0.37537068 0.37324007 0.87467642
0.12445204 0.12541538 0.62488053
0.37634082 0.87438871 0.37305699
0.12420863 0.62387081 0.12430084
0.37616539 0.87583839 0.87568601
0.12564761 0.62369319 0.62680798
0.87383755 0.37601531 0.37436935
0.62406461 0.12442329 0.12334885
0.87561976 0.37591009 0.87540239
0.62394995 0.12614632 0.62751701
0.87480374 0.87490797 0.37532288
0.62602265 0.62623308 0.12476723
0.87265746 0.87423832 0.87645642
0.62490926 0.62340878 0.62468650
0.99872043 0.00120731 0.99879147
0.24997719 0.25003471 0.24736934
0.25340747 0.25335369 0.74929961
0.25473195 0.74797055 0.25202812
0.25209915 0.74531503 0.74792842
0.74791402 0.25464233 0.25211661
0.74663626 0.74659625 0.25074888
0.75001587 0.74999936 0.75259191
0.38145524 0.11909219 0.11854486
0.12225308 0.12286744 0.37755852
0.12249333 0.37713807 0.37729732
0.11879340 0.38120564 0.11880021
0.37722518 0.12273537 0.37705926
0.37766426 0.37716232 0.12211002
0.37765002 0.12323468 0.62256608
0.12615511 0.12636810 0.87392701
0.11904627 0.38123513 0.88094869
0.12296894 0.37754971 0.62273477
0.38133906 0.11932597 0.88072056
0.38163254 0.38100681 0.61904172
0.37863193 0.62162286 0.12219980
0.12257815 0.62177210 0.37824514
0.12242665 0.87779291 0.37838128
0.12531165 0.87494939 0.12506028
0.38220489 0.61784146 0.38214388
0.38212881 0.88180630 0.11817569
0.38194890 0.61800621 0.61888955
0.11869190 0.61844144 0.88129075
0.12597883 0.87372778 0.87388174
0.12256219 0.87718196 0.62252487
0.37800363 0.62170650 0.87688270
0.37776199 0.87692536 0.62218535
0.87390159 0.12641221 0.12597672
0.62220444 0.12310926 0.37777762
0.61888006 0.38117054 0.38193214
0.62255243 0.37777845 0.12253588
0.87689793 0.12339741 0.37798849
0.88127003 0.38158783 0.11868285
0.87467194 0.12472824 0.62393902
0.61995731 0.12056781 0.87944692
0.62331026 0.37605520 0.87527594
0.62062979 0.37916046 0.62085202
0.87106932 0.12833384 0.87165635
0.87557138 0.37677992 0.62320093
0.88090950 0.61877577 0.11903503
0.61908621 0.61821644 0.38173143
0.62230050 0.87677932 0.37742681
0.61917947 0.88120716 0.11873790
0.87668525 0.62211100 0.37760423
0.87366720 0.87375051 0.12595060
0.87719337 0.62247453 0.62308836
0.62290864 0.62221284 0.87739468
0.61909959 0.88141420 0.88094587
0.62275909 0.87723815 0.62296461
0.88118397 0.61878055 0.88121634
0.87720207 0.87762544 0.62306553
0.99905650 0.00089725 0.50089591
0.99931004 0.49934661 0.50065432
0.50002609 0.99999190 0.50001178
0.50085477 0.49910240 0.99909931
0.00002051 0.49999118 0.00000876
0.50084915 0.00090295 0.99909598
0.50101341 0.49893234 0.50106573
0.74501148 0.25145486 0.74854585
1.00000000