GENERAL INFO

Title: /bare-Cu-cluster/symmetric_ 79Wullf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338575
Program: vasp 5.4.1
Author: Xuning, Wang
Formula: Cu79
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: 869.0000
ENCUT: 500.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 28.0
b = 28.0
c = 28.0
α = 90.0
β = 90.0
γ = 90.0
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 = 28.0
b = 28.0
c = 28.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -216.42213729 eV
E0: -216.42352775 eV
dE: 0.0001465872 eV
E-fermi: -3.7741 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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