GENERAL INFO

Title: /DOS Au(111)-(3x3)-CO2-DOS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97270
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: CAu36O2
Calculation type: Single point
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: -5
LDIPOL: T
IDIPOL: 3
NELECT: 412.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.654987002
b = 8.654987001864798
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Au 11.00
O 6.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

4 4 1
0 0 0

JOB |

Gibbs energy: -134.61693612 eV
E0: -134.61693612 eV
dE: 0.000004802787 eV
E-fermi: 1.4972 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License