GENERAL INFO

Title: CO_Au31_CeO2_state2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216168
Program: vasp 5.4.4
Author: Bruix, Albert
Formula: CAu31Ce48O97
Calculation type: Geometry optimization
Functional: N/A+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 1503.0000
ENCUT: 415.00
EDIFF: 0.1E-04
EDIFFG: -.5E-01
POTIM: 0.3000
LDAUL: 3 -1 -1 -1
LDAUU: 4.0 0.0 0.0 0.0
LDAUJ:

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.27
b = 15.26250061446661
c = 27.0
α = 90.0
β = 90.0
γ = 59.98
Nuclei charge
Ce 12.000
O 6.000
Au 11.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.27
b = 15.26250061446661
c = 27.0
α = 90.0
β = 90.0
γ = 59.98
Nuclei charge
Ce 12.000
O 6.000
Au 11.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1276.99470888 eV
E0: -1276.95572116 eV
dE: 0.0002146187 eV
E-fermi: 0.5549 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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