GENERAL INFO

Title: high_index-221-geo_opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/38907
Program: vasp 5.4.4
Author: Geiger, Julian
Formula: Ce22O44
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: T
IDIPOL: 3
NELECT: 528.0000
ENCUT: 500.00
EDIFF: 0.1E-06
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 = 11.648700714
b = 3.882900238
c = 35.144588
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ce 12.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.648700714
b = 3.882900238
c = 35.144588
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ce 12.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 9 1
0 0 0

JOB |

Gibbs energy: -533.42042018 eV
E0: -533.42042018 eV
E-fermi: 1.2084 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License