GENERAL INFO

Title: /Metal_structures/Cu_structures Cu6-m5
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1557
Program: vasp 5.3.5
Author: Strugovshchikov, Evgenii
Formula: Cu6
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 66.0000
ENCUT: 430.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-04
POTIM: 0.4000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.5
b = 14.5
c = 14.5
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 = 14.5
b = 14.5
c = 14.5
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: -12.10637464 eV
E0: -12.09480496 eV
E-fermi: -4.179 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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