GENERAL INFO

Title: pt6o4_supported_PW91
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248586
Program: vasp 5.4.1
Author: Bruix, Albert
Formula: Ce32O68Pt6
Calculation type: Geometry optimization
Functional: PW91+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 852.0000
ENCUT: 500.00
EDIFF: 0.1E-03
EDIFFG: -.1E+00
POTIM: 0.3000
LDAUL: -1 -1 3
LDAUU: 0.000 0.000 4.000
LDAUJ: 0.000 0.000 0.000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.270678047
b = 15.270678046130499
c = 16.558557052
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
O 6.000
Pt 10.000
Ce 12.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.270678047
b = 15.270678046130499
c = 16.558557052
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
O 6.000
Pt 10.000
Ce 12.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -835.00298264 eV
E0: -835.00236812 eV
dE: 0.005364734 eV
E-fermi: 0.0052 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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