Title: XPS-6L-red-O-1s-Cu₂O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24685
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: Cu288O126
Calculation type: Single point
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: 3925.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 21.114392379
b = 21.114392379021456
c = 23.685899735
α = 90.0
β = 90.0
γ = 120.0
Lattice vectors
21.114392379 0.000000000 0.000000000
-10.557196189 18.285600186 0.000000000
0.000000000 0.000000000 23.685899735
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -1930.72891481 eV
E0: -1930.71517505 eV
E-fermi: -0.4011 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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