GENERAL INFO
Title:
CO2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/33711
Program:
vasp 5.4.4
Author:
Chuong Nguyën, Huu
Formula:
CO2
Calculation type:
Geometry optimization
Functional:
PBE
Shell type:
Closed shell (ISPIN 1)
Temperature:
0.0 K
Pressure:
N/A N/A
SETTINGS
SIGMA:
0.20
ISMEAR:
2
LDIPOL:
F
IDIPOL:
0
NELECT:
16.0000
ENCUT:
400.00
EDIFF:
0.1E-03
EDIFFG:
-.3E-01
POTIM:
0.0500
ATOM INFO
Atomic coordinates [Å]
Initial geometry
Cell parameters:
a = 5.166782
b = 5.166782
c = 7.63558
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C
4.000
O
6.000
Coordinate type :
Both
Cartesian
Fractional
3
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
Final geometry
Cell parameters:
a = 5.166782
b = 5.166782
c = 7.63558
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C
4.000
O
6.000
Coordinate type :
Both
Cartesian
Fractional
3
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
MOLECULAR INFO
Kpoint list
Scheme - Monkhorst-Pack
9
9
9
0
0
0
JOB
|
Gibbs energy:
-22.98494874
eV
E0:
-22.99131034
eV
dE:
0.0000740714
eV
E-fermi:
-7.7587
eV
Eigenvalues
Spin alpha
Kpoint
1
2
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4
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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
}
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