GENERAL INFO

Title: /Bulks/Metal-oxides r-CeO₂-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69580
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: Ce4O8
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 96.0000
ENCUT: 700.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LDAUL: 3 -1
LDAUU: 5.5 0.0
LDAUJ: 1.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 5.412399769
b = 5.412399769
c = 5.412399769
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
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 = 5.497824714153683
b = 5.497824714153683
c = 5.497824714153683
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ce 12.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Structure

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