GENERAL INFO

Title: /Ni-nanoparticle/Ni(100) Ni(100)-h
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23995
Program: vasp 5.4.4
Author: Prslja, Paulina
Formula: HNi72
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: 1153.0000
ENCUT: 550.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.566600323
b = 10.566600323
c = 15.3283157
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 16.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.566600323
b = 10.566600323
c = 15.3283157
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 16.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -388.38334911 eV
E0: -388.31473779 eV
dE: 0.0002290743 eV
E-fermi: 1.0497 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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