GENERAL INFO

Title: /Oxygen-vacancies/MO2-bulks/ZrO2 m-ZrO₂-vac-bulk-s1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/109059
Program: vasp 5.4.4
Author: Ritopecki, Milica
Formula: O63Zr32
Calculation type: Geometry optimization
Functional: PBE
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: 762.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.377724980362839
b = 10.524722086
c = 10.663049045507108
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

Final geometry

Cell parameters:
a = 10.377724980362354
b = 10.5247220856
c = 10.663049045143943
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: -909.96615062 eV
E0: -909.96615062 eV
dE: 0.000002188986 eV
E-fermi: 8.0795 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License