GENERAL INFO

Title: /Oxygen-vacancies/x-ZrO₂-bulk c-ZrO₂-vac-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53018
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: O63Zr32
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 762.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.233522799
b = 10.233522799
c = 10.233522799
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

Final geometry

Cell parameters:
a = 10.233522799
b = 10.233522799
c = 10.233522799
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: -903.62773689 eV
E0: -903.62773689 eV
dE: 0.000004201895 eV
E-fermi: 9.5994 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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