GENERAL INFO

Title: extra_Pd_atom_plus-sub2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23863
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: B122N120Pd301
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: 3976.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 27.63670844
b = 27.636708439809517
c = 15.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
B 3.000
N 5.000
Pd 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 27.63670844
b = 27.636708439809517
c = 15.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
B 3.000
N 5.000
Pd 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -3723.25712230 eV
E0: -3722.78773879 eV
dE: 0.001264797 eV
E-fermi: 3.5835 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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