GENERAL INFO

Title: Pd-atom_a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6368
Program: ..
Author: Fako, Edvin
Formula: C6H5BrPd
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: F
IDIPOL: 0
NELECT: 52.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-02
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.0
b = 16.0
c = 17.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
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 = 15.0
b = 16.0
c = 17.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
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

JOB |

Gibbs energy: -76.90933824 eV
E0: -76.90933824 eV
dE: 0.0001067432 eV
E-fermi: -4.2546 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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