GENERAL INFO

Title: /Ni_F_Ni_1/111_001/2_layer/adsorption/slab Ni
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97428
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: Ni24
Calculation type: Single point
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 240.0000
ENCUT: 450.00
EDIFF: 0.1E-05
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.271037005
b = 8.271037004774977
c = 27.418850366
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.00
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 0.0 0.0

JOB |

Gibbs energy: -117.82971797 eV
E0: -117.82016358 eV
dE: 8.891366E-7 eV
E-fermi: -2.7138 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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