GENERAL INFO

Title: VO2-R(DFT-1_2)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64616
Program: vasp 5.4.4
Author: Benzidi, Hind
Formula: O4V2
Calculation type: Geometry optimization
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: 50.0000
ENCUT: 500.00
EDIFF: 0.1E-07
EDIFFG: -.1E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 4.530383614
b = 4.530383614
c = 2.755461944
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
V 13.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 4.552954525
b = 4.552954525
c = 2.712702867
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
V 13.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - explicit

JOB |

Gibbs energy: -167.09154652 eV
E0: -167.09066897 eV
dE: 0.001185491 eV
E-fermi: 5.8724 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

DOS

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

Structure

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