GENERAL INFO

Title: /Band-gap-characterization/r2SCAN m-InZrOₓ-vac-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/109499
Program: vasp 6.4.2
Author: Ritopecki, Milica
Formula: InO63Zr31
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: 763.0000
EDIFF:
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.377724980362839
b = 10.524722086
c = 10.663049045507108
α = 90.0
β = 99.23
γ = 90.0
Nuclei charge
Zr 12.00
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: -1455.69399560 eV
E0: -1455.69399560 eV
E-fermi: 7.8278 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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