GENERAL INFO

Title: Pt-S5WR-H_(vacuum)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/3973
Program: vasp 5.3.3
Author: Garcia-Ratés, Miquel
Formula: HPt108
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: 1081.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.5E-01
POTIM: 0.1500

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pt 7.000 1.750
H 1.750 1.452

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.579507924
b = 14.579507924120792
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.579507924
b = 14.579507924120792
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -640.25185710 eV
E0: -640.16199619 eV
E-fermi: 1.7164 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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