GENERAL INFO

Title: /Cu-Pb_surfaces Cu211
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53855
Program: vasp 5.4.4
Author: Ibáñez-Alé, Enric
Formula: Cu180
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: 1980.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 16.258337408
b = 15.424013153412904
c = 23.131322683
α = 90.0
β = 90.0
γ = 50.77
Nuclei charge
Cu 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 16.258337408
b = 15.424013153412904
c = 23.131322683
α = 90.0
β = 90.0
γ = 50.77
Nuclei charge
Cu 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -648.97484047 eV
E0: -648.95917775 eV
dE: 0.0001151548 eV
E-fermi: 1.2913 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License