GENERAL INFO

Title: Pd-Pt2v
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1353
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: Pt48
Calculation type: Single point
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 480.0000
ENCUT: 450.00
EDIFF: 0.1E-06
POTIM: 0.5000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

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

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 9.719671949
b = 9.719671949869202
c = 27.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -282.81809409 eV
E0: -282.77314501 eV
E-fermi: -0.2123 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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