GENERAL INFO

Title: pt6o9_ceo2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494436
Program: vasp 5.4.4
Author: Castro Latorre, Pablo: Bruix, Albert
Formula: Ce32O73Pt6
Calculation type: Geometry optimization
Functional: PW91+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: 882.0000
ENCUT: 415.00
EDIFF: 0.5E-05
EDIFFG: -.5E-01
POTIM: 0.5000
LDAUL: 3 -1 -1
LDAUU: 4.000 0.000 0.000
LDAUJ: 0.000 0.000 0.000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.271
b = 15.270999999833581
c = 16.559
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ce 12.000
O 6.000
Pt 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.271
b = 15.270999999833581
c = 16.559
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ce 12.000
O 6.000
Pt 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -865.58088872 eV
E0: -865.58088750 eV
dE: 0.0008167634 eV
E-fermi: -0.3796 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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