GENERAL INFO

Title: 4f_core,_2_te,_label_14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312204
Program: vasp 5.4.1
Author: Bruix, Albert
Formula: Ce27O54Pt8
Calculation type: Geometry optimization
Functional: PW91+U
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 726.0000
ENCUT: 415.00
EDIFF: 0.5E-05
EDIFFG: -.5E-01
POTIM: 0.3000
LDAUL: -1 3 3 -1
LDAUU: 0.000 4.000 4.000 0.000
LDAUJ: 0.000 0.000 0.000 0.000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.453008535
b = 11.453008534689381
c = 17.792785258
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.000
Ce 11.000
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 = 11.453008535
b = 11.453008534689381
c = 17.792785258
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.000
Ce 11.000
Ce 12.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -699.90060676 eV
E0: -699.86572130 eV
dE: 0.002146171 eV
E-fermi: 2.2786 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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