GENERAL INFO

Title: Au_atom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21063
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: Au
Calculation type: Single point
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: 11.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.0
b = 11.0
c = 12.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Au 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -0.18658681 eV
E0: -0.18658681 eV
E-fermi: -5.6692 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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