GENERAL INFO

Title: /Ni_nanoparticle-dens_CO/Ni(111) Ni(111)-co-3_16ML
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23974
Program: vasp 5.4.4
Author: Prslja, Paulina
Formula: C3Ni64O3
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1054.0000
ENCUT: 550.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.962200165
b = 9.962200164338181
c = 16.100599289
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 16.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.962200165
b = 9.962200164338181
c = 16.100599289
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 16.000
C 4.000
O 6.000
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: -398.66458334 eV
E0: -398.58709574 eV
dE: 0.00001169706 eV
E-fermi: 1.7246 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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