GENERAL INFO

Title: VO2-R_(HSE)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64617
Program: vasp 5.4.4
Author: Benzidi, Hind
Formula: O4V2
Calculation type: Single point
Functional: HSE06 AEXX=25%+U
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: 50.0000
ENCUT: 500.00
EDIFF: 0.1E-07
POTIM: 0.5000
LDAUL:
LDAUU:
LDAUJ:

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 4.680194165694243
b = 4.680194165694243
c = 2.708981253
α = 90.0
β = 90.0
γ = 89.98
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 - Line-Mode

Reciprocal coordinates

JOB |

Gibbs energy: -60.22360566 eV
E0: -60.22318193 eV
E-fermi: 6.0324 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }

Band structure



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