GENERAL INFO

Title: /Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-2vac/Zn-subsurf-m-ZnZrOx-2vac m5-m-ZnZrOx-vac2-s-12
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53286
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: O30ZnZr15
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: 372.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

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
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 = 6.812900066
b = 7.3786001206263405
c = 27.086000443
α = 90.0
β = 90.0
γ = 63.77
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: -421.47034741 eV
E0: -421.47034741 eV
dE: 0.00002856832 eV
E-fermi: 1.7422 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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