GENERAL INFO

Title: co_pt8,_scnd_layer_site,_3_te
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312242
Program: vasp 5.4.1
Author: Bruix, Albert
Formula: CCe27O55Pt8
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: 735.0000
ENCUT: 415.00
EDIFF: 0.5E-05
EDIFFG: -.5E-01
POTIM: 0.3000
LDAUL: -1 3 3 -1 -1
LDAUU: 0.000 4.000 4.000 0.000 0.000
LDAUJ: 0.000 0.000 0.000 0.000 0.000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.4530085
b = 11.453008515682342
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.000
Ce 11.000
Ce 12.000
O 6.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.4530085
b = 11.453008515682342
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.000
Ce 11.000
Ce 12.000
O 6.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -716.46632173 eV
E0: -716.43220110 eV
dE: 0.0006037242 eV
E-fermi: 1.2831 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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