GENERAL INFO

Title: /Oxygen-vacancies/x-ZrO₂-bulk m-ZrO₂-vac-O₃-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53021
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 = 10.372283714205864
b = 10.49020581
c = 10.748623091823518
α = 90.0
β = 99.62
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 = 10.372283714205864
b = 10.49020581
c = 10.748623091823518
α = 90.0
β = 99.62
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: -909.90220797 eV
E0: -909.90220797 eV
dE: 0.00003190251 eV
E-fermi: 8.4872 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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