GENERAL INFO

Title: /bare-Cu-cluster/slab 111ad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338568
Program: vasp 5.4.1
Author: Xuning, Wang
Formula: Cu35
Calculation type: Geometry optimization
Functional: rPBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 385.0000
ENCUT: 500.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.7825
b = 7.782500255518723
c = 18.3544
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.7825
b = 7.782500255518723
c = 18.3544
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Monkhorst-Pack

3 3 1
0. 0. 0.

JOB |

Gibbs energy: -106.43457676 eV
E0: -106.43731614 eV
dE: 0.0000898678 eV
E-fermi: 0.6424 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License