GENERAL INFO

Title: /Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/nio pbeopt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21855
Program: vasp 5.4.4
Author: Zhou, Yecheng
Formula: Ni2O2
Calculation type: Single point
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.01
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 32.0000
ENCUT: 750.00
EDIFF: 0.1E-05
POTIM: 0.5000
LDAUL: 2 -1
LDAUU: 6.0 0
LDAUJ: 0.5 0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 2.96502822
b = 5.1277258678103
c = 2.9650277263073685
α = 106.81
β = 120.0
γ = 73.19
Nuclei charge
Ni 10.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -20.54265390 eV
E0: -20.54265390 eV
E-fermi: 6.8305 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License