GENERAL INFO

Title: /Oxygen-vacancies/x-ZnZrOx-bulk/c-ZnZrOx-bulk-2vac c-ZnZrOx-2vac-b-ZrO-8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/52731
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: O62ZnZr31
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: 756.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.237087689
b = 10.237087689
c = 10.237087689
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Zn 12.00
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 = 10.237087689
b = 10.237087689
c = 10.237087689
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Zn 12.00
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: -884.34966212 eV
E0: -884.34966212 eV
dE: 0.00003353904 eV
E-fermi: 8.342 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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