GENERAL INFO

Title: /bare-Cu-cluster/slab 711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338563
Program: vasp 5.4.1
Author: Xuning, Wang
Formula: Cu39
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: 429.0000
ENCUT: 500.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.3534
b = 7.78250033723777
c = 18.1647
α = 90.0
β = 90.0
γ = 97.97
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 = 9.3534
b = 7.78250033723777
c = 18.1647
α = 90.0
β = 90.0
γ = 97.97
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: -115.24805880 eV
E0: -115.24717314 eV
dE: 0.0001669603 eV
E-fermi: 0.0892 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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