Title: /1butene/Ni/111/9H C4H8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10467
Program: vasp 5.4.4
Author: Navarro-Ruiz, Javier: Cornu, Damien
Formula: C4H17Ni45
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: 483.0000
ENCUT: 400.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-03
POTIM: 0.1500
LVDW: T
VDW VERSION: D 2

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.409558101
b = 7.409544573902078
c = 19.45408805
α = 90.0
β = 90.0
γ = 60.0
Lattice vectors
7.409558101 0.000000000 0.000000000
3.704771976 6.416854011 0.000000000
0.000000000 0.000000000 19.454088050
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0 0 0

JOB |

Gibbs energy: -334.81625276 eV
E0: -334.78988495 eV
dE: 0.00002273323 eV
E-fermi: 3.3446 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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