GENERAL INFO

Title: /CO_oxidation 7b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337530
Program: vasp 5.4.4
Author: Tangpakonsab, Parinya
Formula: CCe16CuO34
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: 411.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.5000
LDAUL: 3 -1 2 -1
LDAUU: 5.0 0 0 0
LDAUJ: 0 0 0 0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.715634346
b = 7.715634346045264
c = 23.0246315
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ce 12.000
O 6.000
Cu 11.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.715634346
b = 7.715634346045264
c = 23.0246315
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ce 12.000
O 6.000
Cu 11.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -420.78226062 eV
E0: -420.78225926 eV
E-fermi: 2.0755 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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