GENERAL INFO

Title: /1butene/Ni/111/1H C4H8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10472
Program: vasp 5.3.3
Author: Navarro-Ruiz, Javier: Cornu, Damien
Formula: C4H9Ni45
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: 475.0000
ENCUT: 400.00
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
Ni 0.000 1.357
C 1.750 1.452
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.409558101
b = 7.409544573902078
c = 19.45408805
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.000
Ni 10.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.409558101
b = 7.409544573902078
c = 19.45408805
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.000
Ni 10.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0 0 0

JOB |

Gibbs energy: -303.79073101 eV
E0: -303.77206122 eV
dE: -0.0002801345 eV
E-fermi: 3.4185 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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