GENERAL INFO

Title: mech_clean_a1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23810
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: C2H4Pd36
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 372.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.251936136
b = 8.251936136707716
c = 15.737678
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pd 10.000
H 1.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.251936136
b = 8.251936136707716
c = 15.737678
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pd 10.000
H 1.000
C 4.000
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: -224.69936332 eV
E0: -224.64669641 eV
dE: 0.000009962544 eV
E-fermi: 0.9444 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License