GENERAL INFO

Title: suzuki_trimer_a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18124
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: C102H5BrN128Pd3
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: 2
LDIPOL: T
IDIPOL: 3
NELECT: 1108.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.246923060334597
b = 14.25031589897755
c = 21.940958
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
N 5.000
C 4.000
Pd 16.000
C 4.000
H 1.000
Br 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.246923060334597
b = 14.25031589897755
c = 21.940958
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
N 5.000
C 4.000
Pd 16.000
C 4.000
H 1.000
Br 7.000
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: -1991.48250078 eV
E0: -1991.48284005 eV
dE: 0.000008167367 eV
E-fermi: 0.8408 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License