GENERAL INFO

Title: /redCO2 Cu(211)-2AD-O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/41014
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: Cu41O
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 457.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 6.260799885
b = 7.667999983
c = 24.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 6.260799885
b = 7.667999983
c = 24.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
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

5 5 1
0 0 0

JOB |

Gibbs energy: -152.05751768 eV
E0: -152.05412918 eV
dE: 0.0002362704 eV
E-fermi: 0.1092 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License