GENERAL INFO

Title: /Interfaces-MLIP/DFT-single-points/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-21vac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113555
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: Ni120O11Ti16
Calculation type: Single point
Functional: PBE+U
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: 1458.0000
ENCUT: 500.00
EDIFF: 0.1E-05
POTIM: 0.5000
LDAUL: -1 2 -1
LDAUU: 0.0 5.2 0.0
LDAUJ: 0.0 1.0 0.0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 12.438999
b = 14.926799136391198
c = 21.0938
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
Ti 12.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -817.98632186 eV
E0: -817.86325707 eV
E-fermi: 2.3961 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License