GENERAL INFO

Title: /Band-gap-characterization/r2SCAN m-InHfOₓ-vac-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/109486
Program: vasp 6.4.2
Author: Ritopecki, Milica
Formula: Hf31InO63
Calculation type: Single point
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: 701.0000
EDIFF:
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.270721472071004
b = 10.38144795
c = 10.637372008351727
α = 90.0
β = 99.67
γ = 90.0
Nuclei charge
Hf 10.00
O 6.00
In 13.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -2161.48957216 eV
E0: -2161.48957216 eV
E-fermi: 5.0368 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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