vasp
6.3.2
27Jun22 (build Oct 31 2022 01:10:08) complex parallel
Lin64
2023 03 28
09:54:48
kainite_211_700_0.08_e4_D2_normal
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00010000
-0.08000000
300
2
1
700.00000000
2.03000000 1.36000000 1.02000000 0.99000000 0.73000000 0.32000000
F
0
0.05000000
1
F
F
F
1
1
9.60183000 0.00000000 0.00000000
0.00000000 16.05560000 0.00000000
0.00000000 0.00000000 23.90000000
3684.49908778
0.10414681 0.00000000 0.00000000
0.00000000 0.06228356 0.00000000
0.00000000 0.00000000 0.04184100
0.87097569 0.50000000 0.12900166
0.48977910 0.50000000 0.22370513
0.58209700 0.80746518 0.22009657
0.58209700 0.19253482 0.22009657
0.00402431 0.00000000 0.22081947
0.38522090 0.00000000 0.12611600
0.29290300 0.30746518 0.12972456
0.29290300 0.69253482 0.12972456
0.93750000 0.75000000 0.17491056
0.93750000 0.25000000 0.17491056
0.12895002 0.75020056 0.38034048
0.12895002 0.24979944 0.38034048
0.87500000 0.00000000 0.38169979
0.37500000 0.50000000 0.38169979
0.62104998 0.75020056 0.38305910
0.62104998 0.24979944 0.38305910
0.88103088 0.82885514 0.30215344
0.88103088 0.17114486 0.30215344
0.38715098 0.67107706 0.30097756
0.38715098 0.32892294 0.30097756
0.99396912 0.32885514 0.04766769
0.99396912 0.67114486 0.04766769
0.48784902 0.17107706 0.04884357
0.48784902 0.82892294 0.04884357
0.15383828 0.50000000 0.20943247
0.80055211 0.50000000 0.26416611
0.28761573 0.88871021 0.23048953
0.28761573 0.11128979 0.23048953
0.72116172 0.00000000 0.14038866
0.07444789 0.00000000 0.08565502
0.58738427 0.38871021 0.11933160
0.58738427 0.61128979 0.11933160
0.47177821 0.74035717 0.32382510
0.47177821 0.25964283 0.32382510
0.96825060 0.75969855 0.32282430
0.96825060 0.24030145 0.32282430
0.73502244 0.81747371 0.32079053
0.73502244 0.18252629 0.32079053
0.93711085 0.91053235 0.32311864
0.93711085 0.08946765 0.32311864
0.44067054 0.59012589 0.32477495
0.44067054 0.40987411 0.32477495
0.23824663 0.68361164 0.31775412
0.23824663 0.31638836 0.31775412
0.88790293 0.83327260 0.23980479
0.88790293 0.16672740 0.23980479
0.40203648 0.66774011 0.23965418
0.40203648 0.33225989 0.23965418
0.18123288 0.50000000 0.34380582
0.78300595 0.67120239 0.20503206
0.78300595 0.32879761 0.20503206
0.20490757 0.86382930 0.35301769
0.20490757 0.13617070 0.35301769
0.71129860 0.63780818 0.35838492
0.71129860 0.36219182 0.35838492
0.08548054 0.68645891 0.21883175
0.08548054 0.31354109 0.21883175
0.30135451 0.50000000 0.09805440
0.40322179 0.24035717 0.02599602
0.40322179 0.75964283 0.02599602
0.90674940 0.25969855 0.02699683
0.90674940 0.74030145 0.02699683
0.13997756 0.31747371 0.02903060
0.13997756 0.68252629 0.02903060
0.93788915 0.41053235 0.02670249
0.93788915 0.58946765 0.02670249
0.43432946 0.09012589 0.02504618
0.43432946 0.90987411 0.02504618
0.63675337 0.18361164 0.03206701
0.63675337 0.81638836 0.03206701
0.98709707 0.33327260 0.11001634
0.98709707 0.66672740 0.11001634
0.47296352 0.16774011 0.11016695
0.47296352 0.83225989 0.11016695
0.56876712 0.50000000 0.41959376
0.67791488 0.00000000 0.35195878
0.07208512 0.00000000 0.41144080
0.09199405 0.17120239 0.14478907
0.09199405 0.82879761 0.14478907
0.54509243 0.86382930 0.41038189
0.54509243 0.13617070 0.41038189
0.03870140 0.63780818 0.40501466
0.03870140 0.36219182 0.40501466
0.78951946 0.18645891 0.13098938
0.78951946 0.81354109 0.13098938
0.57364549 0.00000000 0.25176673
0.17286988 0.50000000 0.30283478
0.08665066 0.50000000 0.35883527
0.71413746 0.65290863 0.17620489
0.71413746 0.34709137 0.17620489
0.80020320 0.62087240 0.22799163
0.80020320 0.37912760 0.22799163
0.25845456 0.86170921 0.31735111
0.25845456 0.13829079 0.31735111
0.11690665 0.89117581 0.34240106
0.11690665 0.10882419 0.34240106
0.79306740 0.63617140 0.33373361
0.79306740 0.36382860 0.33373361
0.63758392 0.60571695 0.33989232
0.63758392 0.39428305 0.33989232
0.09516800 0.62530606 0.21526082
0.09516800 0.37469394 0.21526082
0.12513953 0.69906725 0.25575967
0.12513953 0.30093275 0.25575967
0.25944342 0.50000000 0.13627985
0.40315610 0.50000000 0.10100825
0.57713012 0.50000000 0.46056480
0.66334934 0.50000000 0.40456431
0.64790315 0.00000000 0.31208038
0.10209685 0.00000000 0.45131920
0.59120863 0.00000000 0.37343545
0.15879137 0.00000000 0.38996414
0.16086254 0.15290863 0.17361624
0.16086254 0.84709137 0.17361624
0.07479680 0.12087240 0.12182950
0.07479680 0.87912760 0.12182950
0.49154544 0.86170921 0.44604847
0.49154544 0.13829079 0.44604847
0.63309335 0.89117581 0.42099853
0.63309335 0.10882419 0.42099853
0.95693260 0.63617140 0.42966597
0.95693260 0.36382860 0.42966597
0.11241608 0.60571695 0.42350726
0.11241608 0.39428305 0.42350726
0.77983200 0.12530606 0.13456031
0.77983200 0.87469394 0.13456031
0.74986047 0.19906725 0.09406146
0.74986047 0.80093275 0.09406146
0.61555658 0.00000000 0.21354128
0.47184390 0.00000000 0.24881288
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
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
2 1 1
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.50000000
0.50000000
kainite_211_700_0.08_e4_D2_normal
F
normal
700.00000000
605.39200000
0.00010000
38
11
352
-1
-1
560.00000000
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
-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 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
F
F
60
-5
2
700.00000000
T
F
0.00100000
0.00000007
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
64
108
160
128
216
320
F
300
2
0
2
0.00000000
-0.08000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
300
256
10.00000000
2
0.00001000
0
2.03000000 1.36000000 1.02000000 0.99000000 0.73000000 0.32000000
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
32
4
-1
T
F
F
F
F
F
3
-1
F
39.09800000 24.30500000 32.06600000 35.45300000 16.00000000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
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
17.00538041
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
130
6
ion
element
atomtype
K 1
K 1
K 1
K 1
K 1
K 1
K 1
K 1
Mg 2
Mg 2
Mg 2
Mg 2
Mg 2
Mg 2
Mg 2
Mg 2
S 3
S 3
S 3
S 3
S 3
S 3
S 3
S 3
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
Cl 4
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
O 5
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
H 6
type
atomspertype
element
mass
valence
pseudopotential
8K 39.09800000 9.00000000 PAW_PBE K_sv 06Sep2000
8Mg 24.30500000 2.00000000 PAW_PBE Mg 13Apr2007
8S 32.06600000 6.00000000 PAW_PBE S 06Sep2000
8Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000
54O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
44H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
9.60183000 0.00000000 0.00000000
0.00000000 16.05560000 0.00000000
0.00000000 0.00000000 23.90000000
3684.49908778
0.10414681 0.00000000 0.00000000
0.00000000 0.06228356 0.00000000
0.00000000 0.00000000 0.04184100
0.87097569 0.50000000 0.12900166
0.48977910 0.50000000 0.22370513
0.58209700 0.80746518 0.22009657
0.58209700 0.19253482 0.22009657
0.00402431 0.00000000 0.22081947
0.38522090 0.00000000 0.12611600
0.29290300 0.30746518 0.12972456
0.29290300 0.69253482 0.12972456
0.93750000 0.75000000 0.17491056
0.93750000 0.25000000 0.17491056
0.12895002 0.75020056 0.38034048
0.12895002 0.24979944 0.38034048
0.87500000 0.00000000 0.38169979
0.37500000 0.50000000 0.38169979
0.62104998 0.75020056 0.38305910
0.62104998 0.24979944 0.38305910
0.88103088 0.82885514 0.30215344
0.88103088 0.17114486 0.30215344
0.38715098 0.67107706 0.30097756
0.38715098 0.32892294 0.30097756
0.99396912 0.32885514 0.04766769
0.99396912 0.67114486 0.04766769
0.48784902 0.17107706 0.04884357
0.48784902 0.82892294 0.04884357
0.15383828 0.50000000 0.20943247
0.80055211 0.50000000 0.26416611
0.28761573 0.88871021 0.23048953
0.28761573 0.11128979 0.23048953
0.72116172 0.00000000 0.14038866
0.07444789 0.00000000 0.08565502
0.58738427 0.38871021 0.11933160
0.58738427 0.61128979 0.11933160
0.47177821 0.74035717 0.32382510
0.47177821 0.25964283 0.32382510
0.96825060 0.75969855 0.32282430
0.96825060 0.24030145 0.32282430
0.73502244 0.81747371 0.32079053
0.73502244 0.18252629 0.32079053
0.93711085 0.91053235 0.32311864
0.93711085 0.08946765 0.32311864
0.44067054 0.59012589 0.32477495
0.44067054 0.40987411 0.32477495
0.23824663 0.68361164 0.31775412
0.23824663 0.31638836 0.31775412
0.88790293 0.83327260 0.23980479
0.88790293 0.16672740 0.23980479
0.40203648 0.66774011 0.23965418
0.40203648 0.33225989 0.23965418
0.18123288 0.50000000 0.34380582
0.78300595 0.67120239 0.20503206
0.78300595 0.32879761 0.20503206
0.20490757 0.86382930 0.35301769
0.20490757 0.13617070 0.35301769
0.71129860 0.63780818 0.35838492
0.71129860 0.36219182 0.35838492
0.08548054 0.68645891 0.21883175
0.08548054 0.31354109 0.21883175
0.30135451 0.50000000 0.09805440
0.40322179 0.24035717 0.02599602
0.40322179 0.75964283 0.02599602
0.90674940 0.25969855 0.02699683
0.90674940 0.74030145 0.02699683
0.13997756 0.31747371 0.02903060
0.13997756 0.68252629 0.02903060
0.93788915 0.41053235 0.02670249
0.93788915 0.58946765 0.02670249
0.43432946 0.09012589 0.02504618
0.43432946 0.90987411 0.02504618
0.63675337 0.18361164 0.03206701
0.63675337 0.81638836 0.03206701
0.98709707 0.33327260 0.11001634
0.98709707 0.66672740 0.11001634
0.47296352 0.16774011 0.11016695
0.47296352 0.83225989 0.11016695
0.56876712 0.50000000 0.41959376
0.67791488 0.00000000 0.35195878
0.07208512 0.00000000 0.41144080
0.09199405 0.17120239 0.14478907
0.09199405 0.82879761 0.14478907
0.54509243 0.86382930 0.41038189
0.54509243 0.13617070 0.41038189
0.03870140 0.63780818 0.40501466
0.03870140 0.36219182 0.40501466
0.78951946 0.18645891 0.13098938
0.78951946 0.81354109 0.13098938
0.57364549 0.00000000 0.25176673
0.17286988 0.50000000 0.30283478
0.08665066 0.50000000 0.35883527
0.71413746 0.65290863 0.17620489
0.71413746 0.34709137 0.17620489
0.80020320 0.62087240 0.22799163
0.80020320 0.37912760 0.22799163
0.25845456 0.86170921 0.31735111
0.25845456 0.13829079 0.31735111
0.11690665 0.89117581 0.34240106
0.11690665 0.10882419 0.34240106
0.79306740 0.63617140 0.33373361
0.79306740 0.36382860 0.33373361
0.63758392 0.60571695 0.33989232
0.63758392 0.39428305 0.33989232
0.09516800 0.62530606 0.21526082
0.09516800 0.37469394 0.21526082
0.12513953 0.69906725 0.25575967
0.12513953 0.30093275 0.25575967
0.25944342 0.50000000 0.13627985
0.40315610 0.50000000 0.10100825
0.57713012 0.50000000 0.46056480
0.66334934 0.50000000 0.40456431
0.64790315 0.00000000 0.31208038
0.10209685 0.00000000 0.45131920
0.59120863 0.00000000 0.37343545
0.15879137 0.00000000 0.38996414
0.16086254 0.15290863 0.17361624
0.16086254 0.84709137 0.17361624
0.07479680 0.12087240 0.12182950
0.07479680 0.87912760 0.12182950
0.49154544 0.86170921 0.44604847
0.49154544 0.13829079 0.44604847
0.63309335 0.89117581 0.42099853
0.63309335 0.10882419 0.42099853
0.95693260 0.63617140 0.42966597
0.95693260 0.36382860 0.42966597
0.11241608 0.60571695 0.42350726
0.11241608 0.39428305 0.42350726
0.77983200 0.12530606 0.13456031
0.77983200 0.87469394 0.13456031
0.74986047 0.19906725 0.09406146
0.74986047 0.80093275 0.09406146
0.61555658 0.00000000 0.21354128
0.47184390 0.00000000 0.24881288
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