GENERAL INFO
Title:
/VO2_M1_config1_relaxed VO2_M_config1_phonon
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/65461
Program:
vasp 5.4.4
Author:
Benzidi, Hind
Formula:
O8V4
Calculation type:
Frequencies
Functional:
N/A
Shell type:
Open shell (ISPIN 2)
Temperature:
0.0 K
Pressure:
N/A N/A
SETTINGS
SIGMA:
0.05
ISMEAR:
0
LDIPOL:
F
IDIPOL:
0
NELECT:
100.0000
ENCUT:
500.00
EDIFF:
0.1E-07
POTIM:
0.5000
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
a = 5.372182105310481
b = 4.597944537
c = 5.420162755598696
α = 90.0
β = 116.86
γ = 90.0
Nuclei charge
V
13.000
O
6.000
Coordinate type :
Both
Cartesian
Fractional
0
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
JOB
|
Gibbs energy:
-103.57618504
eV
E0:
-103.57585918
eV
E-fermi:
6.1339
eV
Eigenvalues
Spin alpha
Kpoint
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Spin beta
Kpoint
1
2
3
4
5
6
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125
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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
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161
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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
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