GENERAL INFO
Title:
BiVO4_PBEsol_static
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/2157
Program:
vasp 5.3.5
Author:
Hegner, Franziska Simone
Formula:
Bi4O16V4
Calculation type:
Single point
Functional:
PBEsol
Shell type:
Closed shell (ISPIN 1)
Temperature:
0.0 K
Pressure:
N/A N/A
SETTINGS
SIGMA:
0.02
ISMEAR:
0
LDIPOL:
F
IDIPOL:
0
NELECT:
232.0000
ENCUT:
600.00
EDIFF:
0.1E-05
POTIM:
0.5000
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
a = 7.226106076370164
b = 11.554413803
c = 5.108784132371395
α = 90.0
β = 135.01
γ = 90.0
Nuclei charge
Bi
21.000
V
13.000
O
6.000
Coordinate type :
Both
Cartesian
Fractional
0
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
MOLECULAR INFO
Kpoint list
Scheme - Monkhorst Pack
0
0
0
JOB
|
Gibbs energy:
-176.51532195
eV
E0:
-176.51532195
eV
E-fermi:
5.1327
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
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
DOS
Atom selection
Description
Line
Spin
Up
Down
Both
Orbital selection
Select all
Deselect all
s
Select p
Deselect p
py
pz
px
Select d
Deselect d
dxy
dyz
dz2
dxz
dx2
Select f
Deselect f
f1
f2
f3
f4
f5
f6
f7
Add new line
Remove line
Plot graphic
Wrong parameters
Structure
Symmetry:
{
1
2
3
4
1
2
3
4
1
2
3
4
}
Load
Image 00
Report data
This HTML file
