GENERAL INFO

Title: /CO_oxidation 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337537
Program: vasp 6.4.1
Author: Tangpakonsab, Parinya
Formula: Ce16CuO32
Calculation type: Single point
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 395.0000
EDIFF:
POTIM: 0.5000
LDAUL: 3 -1 2
LDAUU: 5.0 0 0
LDAUJ: 0 0 0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.715634346
b = 7.715634346045264
c = 23.0246315
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ce 12.000
O 6.000
Cu 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -399.87822361 eV
E0: -399.87822314 eV
dE: -0.0001141193 eV
E-fermi: 1.8695 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License