GENERAL INFO

Title: /1butene/Pd/100/1H C4H8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10453
Program: vasp 5.3.3
Author: Navarro-Ruiz, Javier: Cornu, Damien
Formula: C4H9Pd40
Calculation type: Geometry optimization
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 425.0000
ENCUT: 400.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-03
POTIM: 0.5000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pd 5.024 1.374
Pd 0.000 1.374
C 1.750 1.452
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.89
b = 7.89
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pd 10.000
Pd 10.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.89
b = 7.89
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pd 10.000
Pd 10.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0 0 0

JOB |

Gibbs energy: -266.71387410 eV
E0: -266.65419647 eV
dE: 0.003982935 eV
E-fermi: 2.551 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License