GENERAL INFO

Title: /FG_dataset/metal_surfaces/pt/111 pt-111
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43410
Program: vasp 5.3.3
Author: Morandi, Santiago
Formula: Pt48
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: 480.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.1500

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pt 7.000 1.750

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.719671949
b = 9.719671949869202
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.719671949
b = 9.719671949869202
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -282.79712138 eV
E0: -282.75561201 eV
dE: 0.00152912 eV
E-fermi: 1.7093 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License