GENERAL INFO

Title: /Oxygen-vacancy/In3MO5 Ni-O-1v
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34304
Program: vasp 5.4.1
Author: Morales-Vidal, Jordi
Formula: In80NiO119
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: T
IDIPOL: 3
NELECT: 1764.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.0170

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.5582
b = 14.558199971096736
c = 26.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
In 13.00
O 6.00
Ni 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.5582
b = 14.558199971096736
c = 26.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
In 13.00
O 6.00
Ni 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1091.02613523 eV
E0: -1091.01805478 eV
dE: 0.0001144946 eV
E-fermi: 1.4642 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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