vasp
6.3.2
27Jun22 (build Oct 31 2022 01:10:08) complex parallel
Lin64
2023 02 21
16:53:03
kainite_222_700_D2_e4_coarse
0
Normal
Normal (blocked Davidson)
F
1
2
1
60
2
2
0.00010000
-0.04000000
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
19.67420000 0.00000000 0.00000000
9.83710000 8.09120000 0.00000000
-0.80742512 0.00000000 9.45699416
1505.43891808
0.05082799 -0.06179553 0.00433962
0.00000000 0.12359106 0.00000000
0.00000000 0.00000000 0.10574184
0.69146000 0.00000000 0.41940000
0.30854000 0.00000000 0.58060000
0.19274000 0.00000000 0.93944000
0.80726000 0.00000000 0.06056000
0.88826000 0.61266000 0.84773000
0.49908000 0.61266000 0.15227000
0.11174000 0.38734000 0.15227000
0.50092000 0.38734000 0.84773000
0.50000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
1.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.50000000
0.75164000 0.49700000 0.24822000
0.75136000 0.49700000 0.75178000
0.24836000 0.50300000 0.75178000
0.24864000 0.50300000 0.24822000
0.76590000 0.66246000 0.51696000
0.57164000 0.66246000 0.48304000
0.23410000 0.33754000 0.48304000
0.42836000 0.33754000 0.51696000
0.73399000 0.33500000 0.98647000
0.93101000 0.33500000 0.01353000
0.26601000 0.66500000 0.01353000
0.06899000 0.66500000 0.98647000
0.21237000 0.00000000 0.27354000
0.78763000 0.00000000 0.72646000
0.13966000 0.00000000 0.62304000
0.86034000 0.00000000 0.37696000
0.78924000 0.77956000 0.13560000
0.43120000 0.77956000 0.86440000
0.21076000 0.22044000 0.86440000
0.56880000 0.22044000 0.13560000
0.83875000 0.46534000 0.91539000
0.69591000 0.46534000 0.08461000
0.16125000 0.53466000 0.08461000
0.30409000 0.53466000 0.91539000
0.80280000 0.53694000 0.41419000
0.66026000 0.53694000 0.58581000
0.19720000 0.46306000 0.58581000
0.33974000 0.46306000 0.41419000
0.76303000 0.62426000 0.65747000
0.61271000 0.62426000 0.34253000
0.23697000 0.37574000 0.34253000
0.38729000 0.37574000 0.65747000
0.65941000 0.82820000 0.47141000
0.51239000 0.82820000 0.52859000
0.34059000 0.17180000 0.52859000
0.48761000 0.17180000 0.47141000
0.98527000 0.17272000 0.96308000
0.84201000 0.17272000 0.03692000
0.01473000 0.82728000 0.03692000
0.15799000 0.82728000 0.96308000
0.89223000 0.36858000 0.15636000
0.73919000 0.36858000 0.84364000
0.10777000 0.63142000 0.84364000
0.26081000 0.63142000 0.15636000
0.83997000 0.66522000 0.52621000
0.49481000 0.66522000 0.47379000
0.16003000 0.33478000 0.47379000
0.50519000 0.33478000 0.52621000
0.00641000 0.33320000 0.01779000
0.66039000 0.33320000 0.98221000
0.99359000 0.66680000 0.98221000
0.33961000 0.66680000 0.01779000
0.04007000 0.00000000 0.21913000
0.95993000 0.00000000 0.78087000
0.52095000 0.00000000 0.71999000
0.47905000 0.00000000 0.28001000
0.03865000 0.34782000 0.65194000
0.61353000 0.34782000 0.34806000
0.96135000 0.65218000 0.34806000
0.38647000 0.65218000 0.65194000
0.66732000 0.71694000 0.14657000
0.61574000 0.71694000 0.85343000
0.33268000 0.28306000 0.85343000
0.38426000 0.28306000 0.14657000
0.88429000 0.27098000 0.64843000
0.84473000 0.27098000 0.35157000
0.11571000 0.72902000 0.35157000
0.15527000 0.72902000 0.64843000
0.01066000 0.37198000 0.34253000
0.61736000 0.37198000 0.65747000
0.98934000 0.62802000 0.65747000
0.38264000 0.62802000 0.34253000
0.64690000 0.00000000 0.84200000
0.35310000 0.00000000 0.15800000
0.09100000 0.00000000 0.23100000
0.90900000 0.00000000 0.76900000
0.01400000 0.00000000 0.30500000
0.98600000 0.00000000 0.69500000
0.57060000 0.00000000 0.75300000
0.42940000 0.00000000 0.24700000
0.50000000 0.00000000 0.81200000
0.50000000 0.00000000 0.18800000
0.09690000 0.30000000 0.72400000
0.60310000 0.30000000 0.27600000
0.90310000 0.70000000 0.27600000
0.39690000 0.70000000 0.72400000
0.05740000 0.24980000 0.63400000
0.69280000 0.24980000 0.36600000
0.94260000 0.75020000 0.36600000
0.30720000 0.75020000 0.63400000
0.71080000 0.73000000 0.14000000
0.55920000 0.73000000 0.86000000
0.28920000 0.27000000 0.86000000
0.44080000 0.27000000 0.14000000
0.60010000 0.80780000 0.19800000
0.59210000 0.80780000 0.80200000
0.39990000 0.19220000 0.80200000
0.40790000 0.19220000 0.19800000
0.95780000 0.21360000 0.65100000
0.82860000 0.21360000 0.34900000
0.04220000 0.78640000 0.34900000
0.17140000 0.78640000 0.65100000
0.89770000 0.18780000 0.69500000
0.91450000 0.18780000 0.30500000
0.10230000 0.81220000 0.30500000
0.08550000 0.81220000 0.69500000
0.07520000 0.25080000 0.32700000
0.67400000 0.25080000 0.67300000
0.92480000 0.74920000 0.67300000
0.32600000 0.74920000 0.32700000
0.94780000 0.41000000 0.29300000
0.64220000 0.41000000 0.70700000
0.05220000 0.59000000 0.70700000
0.35780000 0.59000000 0.29300000
0.69210000 0.00000000 0.80100000
0.30790000 0.00000000 0.19900000
0.64900000 0.00000000 0.94730000
0.35100000 0.00000000 0.05270000
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_e4_coarse
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
128
84
64
256
168
128
F
600
2
0
3
0.00000000
-0.04000000
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
6.94817962
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
19.67420000 0.00000000 0.00000000
9.83710000 8.09120000 0.00000000
-0.80742512 0.00000000 9.45699416
1505.43891808
0.05082799 -0.06179553 0.00433962
0.00000000 0.12359106 0.00000000
0.00000000 0.00000000 0.10574184
0.69146000 0.00000000 0.41940000
0.30854000 0.00000000 0.58060000
0.19274000 0.00000000 0.93944000
0.80726000 0.00000000 0.06056000
0.88826000 0.61266000 0.84773000
0.49908000 0.61266000 0.15227000
0.11174000 0.38734000 0.15227000
0.50092000 0.38734000 0.84773000
0.50000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.50000000
0.75164000 0.49700000 0.24822000
0.75136000 0.49700000 0.75178000
0.24836000 0.50300000 0.75178000
0.24864000 0.50300000 0.24822000
0.76590000 0.66246000 0.51696000
0.57164000 0.66246000 0.48304000
0.23410000 0.33754000 0.48304000
0.42836000 0.33754000 0.51696000
0.73399000 0.33500000 0.98647000
0.93101000 0.33500000 0.01353000
0.26601000 0.66500000 0.01353000
0.06899000 0.66500000 0.98647000
0.21237000 0.00000000 0.27354000
0.78763000 0.00000000 0.72646000
0.13966000 0.00000000 0.62304000
0.86034000 0.00000000 0.37696000
0.78924000 0.77956000 0.13560000
0.43120000 0.77956000 0.86440000
0.21076000 0.22044000 0.86440000
0.56880000 0.22044000 0.13560000
0.83875000 0.46534000 0.91539000
0.69591000 0.46534000 0.08461000
0.16125000 0.53466000 0.08461000
0.30409000 0.53466000 0.91539000
0.80280000 0.53694000 0.41419000
0.66026000 0.53694000 0.58581000
0.19720000 0.46306000 0.58581000
0.33974000 0.46306000 0.41419000
0.76303000 0.62426000 0.65747000
0.61271000 0.62426000 0.34253000
0.23697000 0.37574000 0.34253000
0.38729000 0.37574000 0.65747000
0.65941000 0.82820000 0.47141000
0.51239000 0.82820000 0.52859000
0.34059000 0.17180000 0.52859000
0.48761000 0.17180000 0.47141000
0.98527000 0.17272000 0.96308000
0.84201000 0.17272000 0.03692000
0.01473000 0.82728000 0.03692000
0.15799000 0.82728000 0.96308000
0.89223000 0.36858000 0.15636000
0.73919000 0.36858000 0.84364000
0.10777000 0.63142000 0.84364000
0.26081000 0.63142000 0.15636000
0.83997000 0.66522000 0.52621000
0.49481000 0.66522000 0.47379000
0.16003000 0.33478000 0.47379000
0.50519000 0.33478000 0.52621000
0.00641000 0.33320000 0.01779000
0.66039000 0.33320000 0.98221000
0.99359000 0.66680000 0.98221000
0.33961000 0.66680000 0.01779000
0.04007000 0.00000000 0.21913000
0.95993000 0.00000000 0.78087000
0.52095000 0.00000000 0.71999000
0.47905000 0.00000000 0.28001000
0.03865000 0.34782000 0.65194000
0.61353000 0.34782000 0.34806000
0.96135000 0.65218000 0.34806000
0.38647000 0.65218000 0.65194000
0.66732000 0.71694000 0.14657000
0.61574000 0.71694000 0.85343000
0.33268000 0.28306000 0.85343000
0.38426000 0.28306000 0.14657000
0.88429000 0.27098000 0.64843000
0.84473000 0.27098000 0.35157000
0.11571000 0.72902000 0.35157000
0.15527000 0.72902000 0.64843000
0.01066000 0.37198000 0.34253000
0.61736000 0.37198000 0.65747000
0.98934000 0.62802000 0.65747000
0.38264000 0.62802000 0.34253000
0.64690000 0.00000000 0.84200000
0.35310000 0.00000000 0.15800000
0.09100000 0.00000000 0.23100000
0.90900000 0.00000000 0.76900000
0.01400000 0.00000000 0.30500000
0.98600000 0.00000000 0.69500000
0.57060000 0.00000000 0.75300000
0.42940000 0.00000000 0.24700000
0.50000000 0.00000000 0.81200000
0.50000000 0.00000000 0.18800000
0.09690000 0.30000000 0.72400000
0.60310000 0.30000000 0.27600000
0.90310000 0.70000000 0.27600000
0.39690000 0.70000000 0.72400000
0.05740000 0.24980000 0.63400000
0.69280000 0.24980000 0.36600000
0.94260000 0.75020000 0.36600000
0.30720000 0.75020000 0.63400000
0.71080000 0.73000000 0.14000000
0.55920000 0.73000000 0.86000000
0.28920000 0.27000000 0.86000000
0.44080000 0.27000000 0.14000000
0.60010000 0.80780000 0.19800000
0.59210000 0.80780000 0.80200000
0.39990000 0.19220000 0.80200000
0.40790000 0.19220000 0.19800000
0.95780000 0.21360000 0.65100000
0.82860000 0.21360000 0.34900000
0.04220000 0.78640000 0.34900000
0.17140000 0.78640000 0.65100000
0.89770000 0.18780000 0.69500000
0.91450000 0.18780000 0.30500000
0.10230000 0.81220000 0.30500000
0.08550000 0.81220000 0.69500000
0.07520000 0.25080000 0.32700000
0.67400000 0.25080000 0.67300000
0.92480000 0.74920000 0.67300000
0.32600000 0.74920000 0.32700000
0.94780000 0.41000000 0.29300000
0.64220000 0.41000000 0.70700000
0.05220000 0.59000000 0.70700000
0.35780000 0.59000000 0.29300000
0.69210000 0.00000000 0.80100000
0.30790000 0.00000000 0.19900000
0.64900000 0.00000000 0.94730000
0.35100000 0.00000000 0.05270000