GENERAL INFO

Title: suzuki_trimer_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18122
Program: vasp 5.4.4
Author: Fako, Edvin
Formula:
Calculation type: Single point
Functional: N/A
Shell type: (ISPIN )

SETTINGS

SIGMA:
ISMEAR:
NELECT:
EDIFF:
POTIM:

ATOM INFO

Atomic coordinates [Å]

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: -1991.77387466 eV
E0: -1991.77387466 eV
dE: 0.00004685095 eV
E-fermi: 0.4958 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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