Title: /Bulks Ni-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68300
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: Ni4
Calculation type: Single point
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 40.0000
ENCUT: 450.00
EDIFF: 0.1E-05
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 3.475495934
b = 3.475495934
c = 3.475495934
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -23.48964560 eV
E0: -23.48546881 eV
E-fermi: 9.9046 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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