GENERAL INFO

Title: /OD-Cu_sites s6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53806
Program: vasp 5.4.4
Author: Ibáñez-Alé, Enric
Formula: Cu288O127
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: 3930.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 21.114392379
b = 21.114392379021456
c = 23.685899735
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 21.114392379
b = 21.114392379021456
c = 23.685899735
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1838.37373052 eV
E0: -1838.37018637 eV
dE: 0.001354135 eV
E-fermi: 0.9073 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License