GENERAL INFO

Title: /Interfaces/In₂O₃-M/In₂O₃-Ni In₂O₃-Ni-8vac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69459
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: In16Ni144O16
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: 1744.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.926799297
b = 14.926799297275073
c = 21.093799591
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
In 13.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.926799297
b = 14.926799297275073
c = 21.093799591
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
In 13.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -905.81115164 eV
E0: -905.63524076 eV
E-fermi: 2.0022 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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