GENERAL INFO

Title: /Band-gap-characterization/r2SCAN m-ZrO₂-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/109502
Program: vasp 6.4.2
Author: Ritopecki, Milica
Formula: O8Zr4
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: 96.0000
EDIFF:
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 5.188862490181419
b = 5.262361043
c = 5.331524522832954
α = 90.0
β = 99.23
γ = 90.0
Nuclei charge
Zr 12.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -184.04219553 eV
E0: -184.04219553 eV
E-fermi: 5.7836 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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