GENERAL INFO

Title: Cu_CeO2(110)_8_atomic_layers
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407402
Program: vasp 5.4.4
Author: Tangpakonsab, Parinya
Formula: Ce32CuO64
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 779.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.5000
LDAUL:
LDAUU:
LDAUJ:

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.432496071
b = 5.45621109
c = 25.503433464
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ce 12.000
O 6.000
Cu 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.432496071
b = 5.45621109
c = 25.503433464
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ce 12.000
O 6.000
Cu 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -794.27336595 eV
E0: -794.27329158 eV
E-fermi: 2.827 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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