GENERAL INFO

Title: /Band-gap-characterization/r2SCAN t-ZrO₂-slab
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/109504
Program: vasp 6.4.2
Author: Ritopecki, Milica
Formula: O32Zr16
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: 384.0000
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
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -727.03643582 eV
E0: -727.03643582 eV
E-fermi: -0.3165 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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