GENERAL INFO

Title: /Band-gap-characterization/r2SCAN In@t-ZrO₂-vac-slab
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/109505
Program: vasp 6.4.2
Author: Ritopecki, Milica
Formula: InO31Zr15
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: T
IDIPOL: 3
NELECT: 379.0000
EDIFF:
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 6.398499966
b = 7.242800236
c = 25.784200668
α = 90.0
β = 90.0
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: -712.15872212 eV
E0: -712.15872212 eV
E-fermi: 1.1556 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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