GENERAL INFO

Title: /Bulk Ni
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10189
Program: vasp 5.3.3
Author: Navarro-Ruiz, Javier: Cornu, Damien
Formula: Ni
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 10.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-03
POTIM: 0.5000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Ni 2.626 1.357

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 2.4854803358707147
b = 2.4854803358707147
c = 2.4854803358707147
α = 60.0
β = 60.0
γ = 60.0
Nuclei charge
Ni 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 2.4854803358707147
b = 2.4854803358707147
c = 2.4854803358707147
α = 60.0
β = 60.0
γ = 60.0
Nuclei charge
Ni 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -5.65560520 eV
E0: -5.65483952 eV
E-fermi: 9.3912 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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