GENERAL INFO

Title: U-Cu₂O-PBE-17-e⁻
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24711
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: Cu4O2
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 80.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.0200

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 4.310724515
b = 4.310724515
c = 4.310724515
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 17.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 4.310724515
b = 4.310724515
c = 4.310724515
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 17.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

7 7 7
0 0 0

JOB |

Gibbs energy: -27.37259415 eV
E0: -27.37259415 eV
dE: -0.0002080393 eV
E-fermi: 0.8372 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License