GENERAL INFO

Title: C2H4-Pd(111)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7817
Program: vasp 5.3.3
Author: Shahrokhi, Masoud
Formula: C2H4Pd30
Calculation type: Geometry optimization
Functional: rPBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 2
LDIPOL: T
IDIPOL: 3
NELECT: 312.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-02
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pd 5.024 1.374
C 1.750 1.452
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.438849449
b = 5.625899791984767
c = 23.985200882
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pd 10.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.438849449
b = 5.625899791984767
c = 23.985200882
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pd 10.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -175.56158004 eV
E0: -175.56063660 eV
dE: 0.0009904965 eV
E-fermi: 2.0068 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License