Title: sa-ZnPd-0111
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18733
Program: vasp 5.4.4
Author: García Muelas, Rodrigo
Formula: HOPdZn47
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 581.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.405309165
b = 9.40530916445849
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Zn 12.00
Pd 10.00
Zn 12.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.405309165
b = 9.40530916445849
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Zn 12.00
Pd 10.00
Zn 12.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -69.69769985 eV
E0: -69.69407953 eV
dE: 0.000113689 eV
E-fermi: -0.5341 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License