GENERAL INFO

Title: /Oxygen-vacancies/MO2-slabs/ZrO2/Surface m-ZrOₓ-vac-s7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/109100
Program: vasp 5.4.4
Author: Ritopecki, Milica
Formula: O31Zr16
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: T
IDIPOL: 3
NELECT: 378.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 6.812900066
b = 7.3786001206263405
c = 27.086000443
α = 90.0
β = 90.0
γ = 63.77
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 = 6.8129000664
b = 7.378600120493731
c = 27.0860004425
α = 90.0
β = 90.0
γ = 63.77
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: -443.42479019 eV
E0: -443.42479019 eV
dE: 0.00005717979 eV
E-fermi: 1.9515 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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