vasp
6.3.2
27Jun22 (build Oct 31 2022 01:10:08) complex parallel
Lin64
2023 02 25
21:06:02
kainite_222_700_D2_0.02_e5
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00001000
-0.02000000
600
3
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
19.90711186 0.00000000 -0.23341471
9.95355593 8.00314720 -0.11670735
-0.93174522 0.00000000 9.57682480
1524.03483567
0.05029067 -0.06247542 0.00489286
0.00000000 0.12495084 0.00000000
0.00122573 -0.00000000 0.10453800
0.69545173 0.00000000 0.42096349
0.30454827 0.00000000 0.57903651
0.18993899 0.00000000 0.92849379
0.81006101 0.00000000 0.07150621
0.88772746 0.61542358 0.84114306
0.49684896 0.61542358 0.15885694
0.11227254 0.38457642 0.15885694
0.50315104 0.38457642 0.84114306
0.50000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.50000000
0.75096384 0.50161223 0.24721284
0.74742393 0.50161223 0.75278716
0.24903616 0.49838777 0.75278716
0.25257607 0.49838777 0.24721284
0.76730729 0.65779096 0.51733305
0.57490176 0.65779096 0.48266695
0.23269271 0.34220904 0.48266695
0.42509824 0.34220904 0.51733305
0.73062626 0.34391780 0.98877566
0.92545594 0.34391780 0.01122434
0.26937374 0.65608220 0.01122434
0.07454406 0.65608220 0.98877566
0.20944124 0.00000000 0.26981889
0.79055876 0.00000000 0.73018111
0.14014676 0.00000000 0.60286596
0.85985324 0.00000000 0.39713404
0.79631790 0.77577278 0.13472464
0.42790932 0.77577278 0.86527536
0.20368210 0.22422722 0.86527536
0.57209068 0.22422722 0.13472464
0.82845694 0.48320117 0.91970463
0.68834188 0.48320117 0.08029537
0.17154306 0.51679883 0.08029537
0.31165812 0.51679883 0.91970463
0.81200970 0.51925747 0.42342057
0.66873283 0.51925747 0.57657943
0.18799030 0.48074253 0.57657943
0.33126717 0.48074253 0.42342057
0.75586797 0.63481224 0.65689509
0.60931979 0.63481224 0.34310491
0.24413203 0.36518776 0.34310491
0.39068021 0.36518776 0.65689509
0.66019359 0.82174659 0.45485431
0.51805981 0.82174659 0.54514569
0.33980641 0.17825341 0.54514569
0.48194019 0.17825341 0.45485431
0.97758000 0.18146599 0.95024353
0.84095401 0.18146599 0.04975647
0.02242000 0.81853401 0.04975647
0.15904599 0.81853401 0.95024353
0.89264773 0.36910831 0.15453107
0.73824396 0.36910831 0.84546893
0.10735227 0.63089169 0.84546893
0.26175604 0.63089169 0.15453107
0.83809311 0.66682527 0.53059490
0.49508162 0.66682527 0.46940510
0.16190689 0.33317473 0.46940510
0.50491838 0.33317473 0.53059490
0.00339808 0.33603432 0.01487108
0.66056760 0.33603432 0.98512892
0.99660192 0.66396568 0.98512892
0.33943240 0.66396568 0.01487108
0.04798418 0.00000000 0.20222240
0.95201582 0.00000000 0.79777760
0.53600952 0.00000000 0.70561856
0.46399048 0.00000000 0.29438144
0.04253274 0.34004429 0.64201764
0.61742297 0.34004429 0.35798236
0.95746726 0.65995571 0.35798236
0.38257703 0.65995571 0.64201764
0.67086650 0.72881730 0.17795724
0.60031620 0.72881730 0.82204276
0.32913350 0.27118270 0.82204276
0.39968380 0.27118270 0.17795724
0.89080700 0.27313304 0.67469049
0.83605996 0.27313304 0.32530951
0.10919300 0.72686696 0.32530951
0.16394004 0.72686696 0.67469049
0.00969304 0.37516811 0.33670890
0.61513886 0.37516811 0.66329110
0.99030696 0.62483189 0.66329110
0.38486114 0.62483189 0.33670890
0.65623701 0.00000000 0.84406649
0.34376299 0.00000000 0.15593351
0.09758956 0.00000000 0.22038421
0.90241044 0.00000000 0.77961579
0.03123371 0.00000000 0.29337037
0.96876629 0.00000000 0.70662963
0.58395504 0.00000000 0.74887986
0.41604496 0.00000000 0.25112014
0.50979447 0.00000000 0.78508186
0.49020553 0.00000000 0.21491814
0.09569864 0.30243073 0.72009844
0.60187063 0.30243073 0.27990156
0.90430136 0.69756927 0.27990156
0.39812937 0.69756927 0.72009844
0.06468657 0.23986378 0.61597989
0.69544965 0.23986378 0.38402011
0.93531343 0.76013622 0.38402011
0.30455035 0.76013622 0.61597989
0.71621552 0.72268310 0.13302890
0.56110140 0.72268310 0.86697110
0.28378448 0.27731690 0.86697110
0.43889860 0.27731690 0.13302890
0.65731831 0.78414457 0.26826602
0.55853712 0.78414457 0.73173398
0.34268169 0.21585543 0.73173398
0.44146288 0.21585543 0.26826602
0.92610361 0.26270961 0.60171783
0.81118677 0.26270961 0.39828217
0.07389639 0.73729039 0.39828217
0.18881323 0.73729039 0.60171783
0.94277778 0.21138361 0.75701701
0.84583861 0.21138361 0.24298299
0.05722222 0.78861639 0.24298299
0.15416139 0.78861639 0.75701701
0.07444667 0.25239996 0.32760495
0.67315337 0.25239996 0.67239505
0.92555333 0.74760004 0.67239505
0.32684663 0.74760004 0.32760495
0.95140423 0.40274915 0.28657435
0.64584662 0.40274915 0.71342565
0.04859577 0.59725085 0.71342565
0.35415338 0.59725085 0.28657435
0.70242156 0.00000000 0.81426146
0.29757844 0.00000000 0.18573854
0.65985964 0.00000000 0.94655110
0.34014036 0.00000000 0.05344890
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 2 2
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 -0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.50000000 -0.00000000 0.50000000
0.00000000 0.50000000 0.50000000
0.12500000
0.25000000
0.12500000
0.12500000
0.25000000
0.12500000
kainite_222_700_D2_0.02_e5
F
normal
700.00000000
605.39200000
0.00001000
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
0.00000001
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
140
84
64
280
168
128
F
600
2
0
3
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
600
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
7.03400693
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
19.90711186 0.00000000 -0.23341471
9.95355593 8.00314720 -0.11670735
-0.93174522 0.00000000 9.57682480
1524.03483567
0.05029067 -0.06247542 0.00489286
0.00000000 0.12495084 0.00000000
0.00122573 -0.00000000 0.10453800
0.69545173 0.00000000 0.42096349
0.30454827 0.00000000 0.57903651
0.18993899 0.00000000 0.92849379
0.81006101 0.00000000 0.07150621
0.88772746 0.61542358 0.84114306
0.49684896 0.61542358 0.15885694
0.11227254 0.38457642 0.15885694
0.50315104 0.38457642 0.84114306
0.50000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.50000000
0.75096384 0.50161223 0.24721284
0.74742393 0.50161223 0.75278716
0.24903616 0.49838777 0.75278716
0.25257607 0.49838777 0.24721284
0.76730729 0.65779096 0.51733305
0.57490176 0.65779096 0.48266695
0.23269271 0.34220904 0.48266695
0.42509824 0.34220904 0.51733305
0.73062626 0.34391780 0.98877566
0.92545594 0.34391780 0.01122434
0.26937374 0.65608220 0.01122434
0.07454406 0.65608220 0.98877566
0.20944124 0.00000000 0.26981889
0.79055876 0.00000000 0.73018111
0.14014676 0.00000000 0.60286596
0.85985324 0.00000000 0.39713404
0.79631790 0.77577278 0.13472464
0.42790932 0.77577278 0.86527536
0.20368210 0.22422722 0.86527536
0.57209068 0.22422722 0.13472464
0.82845694 0.48320117 0.91970463
0.68834188 0.48320117 0.08029537
0.17154306 0.51679883 0.08029537
0.31165812 0.51679883 0.91970463
0.81200970 0.51925747 0.42342057
0.66873283 0.51925747 0.57657943
0.18799030 0.48074253 0.57657943
0.33126717 0.48074253 0.42342057
0.75586797 0.63481224 0.65689509
0.60931979 0.63481224 0.34310491
0.24413203 0.36518776 0.34310491
0.39068021 0.36518776 0.65689509
0.66019359 0.82174659 0.45485431
0.51805981 0.82174659 0.54514569
0.33980641 0.17825341 0.54514569
0.48194019 0.17825341 0.45485431
0.97758000 0.18146599 0.95024353
0.84095401 0.18146599 0.04975647
0.02242000 0.81853401 0.04975647
0.15904599 0.81853401 0.95024353
0.89264773 0.36910831 0.15453107
0.73824396 0.36910831 0.84546893
0.10735227 0.63089169 0.84546893
0.26175604 0.63089169 0.15453107
0.83809311 0.66682527 0.53059490
0.49508162 0.66682527 0.46940510
0.16190689 0.33317473 0.46940510
0.50491838 0.33317473 0.53059490
0.00339808 0.33603432 0.01487108
0.66056760 0.33603432 0.98512892
0.99660192 0.66396568 0.98512892
0.33943240 0.66396568 0.01487108
0.04798418 0.00000000 0.20222240
0.95201582 0.00000000 0.79777760
0.53600952 0.00000000 0.70561856
0.46399048 0.00000000 0.29438144
0.04253274 0.34004429 0.64201764
0.61742297 0.34004429 0.35798236
0.95746726 0.65995571 0.35798236
0.38257703 0.65995571 0.64201764
0.67086650 0.72881730 0.17795724
0.60031620 0.72881730 0.82204276
0.32913350 0.27118270 0.82204276
0.39968380 0.27118270 0.17795724
0.89080700 0.27313304 0.67469049
0.83605996 0.27313304 0.32530951
0.10919300 0.72686696 0.32530951
0.16394004 0.72686696 0.67469049
0.00969304 0.37516811 0.33670890
0.61513886 0.37516811 0.66329110
0.99030696 0.62483189 0.66329110
0.38486114 0.62483189 0.33670890
0.65623701 0.00000000 0.84406649
0.34376299 0.00000000 0.15593351
0.09758956 0.00000000 0.22038421
0.90241044 0.00000000 0.77961579
0.03123371 0.00000000 0.29337037
0.96876629 0.00000000 0.70662963
0.58395504 0.00000000 0.74887986
0.41604496 0.00000000 0.25112014
0.50979447 0.00000000 0.78508186
0.49020553 0.00000000 0.21491814
0.09569864 0.30243073 0.72009844
0.60187063 0.30243073 0.27990156
0.90430136 0.69756927 0.27990156
0.39812937 0.69756927 0.72009844
0.06468657 0.23986378 0.61597989
0.69544965 0.23986378 0.38402011
0.93531343 0.76013622 0.38402011
0.30455035 0.76013622 0.61597989
0.71621552 0.72268310 0.13302890
0.56110140 0.72268310 0.86697110
0.28378448 0.27731690 0.86697110
0.43889860 0.27731690 0.13302890
0.65731831 0.78414457 0.26826602
0.55853712 0.78414457 0.73173398
0.34268169 0.21585543 0.73173398
0.44146288 0.21585543 0.26826602
0.92610361 0.26270961 0.60171783
0.81118677 0.26270961 0.39828217
0.07389639 0.73729039 0.39828217
0.18881323 0.73729039 0.60171783
0.94277778 0.21138361 0.75701701
0.84583861 0.21138361 0.24298299
0.05722222 0.78861639 0.24298299
0.15416139 0.78861639 0.75701701
0.07444667 0.25239996 0.32760495
0.67315337 0.25239996 0.67239505
0.92555333 0.74760004 0.67239505
0.32684663 0.74760004 0.32760495
0.95140423 0.40274915 0.28657435
0.64584662 0.40274915 0.71342565
0.04859577 0.59725085 0.71342565
0.35415338 0.59725085 0.28657435
0.70242156 0.00000000 0.81426146
0.29757844 0.00000000 0.18573854
0.65985964 0.00000000 0.94655110
0.34014036 0.00000000 0.05344890
1133.00089604
-20596.15504875
-13313.70538423
1784.11976313
28424.29584886
-28041.94105305
-0.01796935
-361.04771858
35774.16493822
4802.71427229
4802.73224164
4802.72325697
-313.88513192
-313.88513192
-313.88513192
-742.73614019
-742.73614019
-742.73614019
-753.51293415
-753.51293415
-753.51293415
-754.03017440
-754.03017440
-754.03017440
-677.04151964
-677.04151964
-677.04151964
-677.37967580
-677.37967580
-677.37967580
-677.29205183
-677.29205183
-677.29205183