GENERAL INFO

Title: CeO2_OH-HCe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20342
Program: vasp 5.4.4
Author: Rellán, Marcos
Formula: H2Ce12O24
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 290.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.4E-01
POTIM: 0.1000
LDAUL: 3 -1 -1
LDAUU: 5.5 0.0 0.0
LDAUJ: 1.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.719600201
b = 7.7196002006413496
c = 22.878900528
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ce 12.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.719600201
b = 7.7196002006413496
c = 22.878900528
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ce 12.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -298.00257828 eV
E0: -298.00257828 eV
dE: 0.00008154547 eV
E-fermi: -0.2366 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

DOS

s
py pz px
dxy dyz dz2 dxz dx2
f1 f2 f3 f4 f5 f6 f7

Magnetization

Images :

Structure

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