GENERAL INFO
Title:
/Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/ni3o4 pbeopt
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21857
Program:
vasp 5.4.4
Author:
Zhou, Yecheng
Formula:
Ni6O8
Calculation type:
Single point
Functional:
PBE+U
Shell type:
Open shell (ISPIN 2)
Temperature:
0.0 K
Pressure:
N/A N/A
SETTINGS
SIGMA:
0.01
ISMEAR:
0
LDIPOL:
F
IDIPOL:
0
NELECT:
108.0000
ENCUT:
750.00
EDIFF:
0.1E-05
POTIM:
0.5000
LDAUL:
2 -1
LDAUU:
6.0 0
LDAUJ:
0.5 0
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
a = 4.969820530402633
b = 5.816069549536905
c = 5.734229981084327
α = 60.46
β = 90.0
γ = 104.89
Nuclei charge
Ni
10.000
O
6.000
Coordinate type :
Both
Cartesian
Fractional
0
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
JOB
|
Gibbs energy:
-70.76991033
eV
E0:
-70.76991033
eV
E-fermi:
5.3027
eV
Eigenvalues
Spin alpha
Kpoint
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
Spin beta
Kpoint
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
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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
Structure
Symmetry:
{
1
2
3
4
1
2
3
4
1
2
3
4
}
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