GENERAL INFO

Title: oxides-Au2O3-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/31056
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: Au16O24
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: F
IDIPOL: 0
NELECT: 320.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 4.05581
b = 10.662234
c = 13.045334
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Au 11.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 3.832267414
b = 10.678558159
c = 13.014594769
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Au 11.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

9 3 3
0 0 0

JOB |

Gibbs energy: -185.35830983 eV
E0: -185.35830983 eV
dE: 0.000005197912 eV
E-fermi: 4.747 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License