GENERAL INFO

Title: /Interfaces/CeO₂-M/CeO₂-Pd CeO₂-Pd-13vac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69352
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: Ce9O5Pd64
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 778.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LDAUL: -1 3 -1
LDAUU: 0.0 5.5 0.0
LDAUJ: 0.0 1.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.143600464
b = 11.143600463611971
c = 21.823900223
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pd 10.00
Ce 12.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.143600464
b = 11.143600463611971
c = 21.823900223
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pd 10.00
Ce 12.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -427.56792805 eV
E0: -427.49393098 eV
E-fermi: 3.0011 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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