GENERAL INFO

Title: /CoVO VCO_bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65390
Program: vasp 5.3.3
Author: Benzidi, Hind
Formula: Co2O12V4
Calculation type: Geometry optimization
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 142.0000
ENCUT: 500.00
EDIFF: 0.1E-07
EDIFFG: -.2E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.257763959
b = 3.470915559
c = 6.607385127544846
α = 90.0
β = 110.93
γ = 90.0
Nuclei charge
V 13.000
Co 9.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.257763959
b = 3.470915559
c = 6.607385127544846
α = 90.0
β = 110.93
γ = 90.0
Nuclei charge
V 13.000
Co 9.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0.0 0.0 0.0

JOB |

Gibbs energy: -142.51637301 eV
E0: -142.50381223 eV
dE: 0.0001133175 eV
E-fermi: 3.2003 eV

Eigenvalues

Spin alpha

Kpoint

DOS

s
py pz px
dxy dyz dz2 dxz dx2
f1 f2 f3 f4 f5 f6 f7

Structure

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