Title: /Isobutene/Ni/100/1H C4H10T
Browse item: https://www.iochem-bd.org:443/handle/10/3225
Program: vasp 5.4.4
Author: Navarro-Ruiz, Javier: Cornu, Damien: Institute of Chemical Research of Catalonia
Formula: C4H10Ni40
Calculation type: Geometry optimization
Functional: PBE
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: 426.0000
ENCUT: 400.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.03
b = 7.03
c = 17.820025
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
7.030000000 0.000000000 0.000000000
0.000000000 7.030000000 0.000000000
0.000000000 0.000000000 17.820025000
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0. 0. 0.

JOB |

Gibbs energy: -289.36215255 eV
E0: -289.35397870 eV
dE: 0.00008622797 eV
E-fermi: 0.62 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

DOS

s
py pz px
dxy dyz dz2 dxz dx2
f1 f2 f3 f4 f5 f6 f7

Structure

{ }


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