Title: Pd-atom_y
Browse item: https://www.iochem-bd.org:443/handle/10/6426
Program: ..
Author: Fako, Edvin: Institute of Chemical Research of Catalonia
Formula: C12H10Pd
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: 74.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-02
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 25.0
b = 24.0
c = 23.0
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
25.000000000 0.000000000 0.000000000
0.000000000 24.000000000 0.000000000
0.000000000 0.000000000 23.000000000
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

JOB |

Gibbs energy: -147.11537283 eV
E0: -147.11606109 eV
dE: 0.0002396893 eV
E-fermi: -4.8916 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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