GENERAL INFO

Title: 2Pd-CeO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313017
Program: vasp 5.4.4
Author: Wu, Tiantian
Formula: Ce17O36Pd2
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: F
IDIPOL: 0
NELECT: 440.0000
ENCUT: 550.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL: -1 3 -1
LDAUU: 0.000 4.500 0.000
LDAUJ: 0.000 0.000 0.000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.7739
b = 11.660900000008695
c = 22.934269422
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
O 6.000
Ce 12.000
Pd 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.7739
b = 11.660900000008695
c = 22.934269422
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
O 6.000
Ce 12.000
Pd 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Monkhorst-Pack

3 2 1
0 0 0

JOB |

Gibbs energy: -430.37901769 eV
E0: -430.37901769 eV
E-fermi: -0.3581 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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