GENERAL INFO

Title: /Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/nio2 pbeopt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21853
Program: vasp 5.4.4
Author: Zhou, Yecheng
Formula: Ni2O4
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: 44.0000
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 = 2.7466962320000006
b = 4.7355829134180345
c = 4.861082538145637
α = 101.25
β = 73.59
γ = 90.0
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: -28.89933826 eV
E0: -28.89933826 eV
E-fermi: 3.0125 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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