GENERAL INFO

Title: pourbaix-Cu⁰
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24276
Program: vasp 5.4.4
Author: Dattila, Federico
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: T
IDIPOL: 3
NELECT: 66.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 2.56928974
b = 2.569289739547315
c = 20.48908144
α = 90.0
β = 90.0
γ = 60.0
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 = 2.56928974
b = 2.569289739547315
c = 20.48908144
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

12 12 1
0 0 0

JOB |

Gibbs energy: -21.36005019 eV
E0: -21.35951243 eV
dE: 0.0003644887 eV
E-fermi: 0.5739 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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