GENERAL INFO

Title: /Interfaces-MLIP/DFT-single-points/CeO₂-M/CeO₂-Pt CeO₂-Pt-15vac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113446
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: Ce9O3Pt64
Calculation type: Single point
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: 766.0000
ENCUT: 500.00
EDIFF: 0.1E-05
POTIM: 0.5000
LDAUL: -1 3 -1
LDAUU: 0.0 5.5 0.0
LDAUJ: 0.0 1.0 0.0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 11.2196
b = 11.219599462804544
c = 21.870501
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pt 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: -471.59234020 eV
E0: -471.51753381 eV
E-fermi: 3.209 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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