GENERAL INFO

Title: /Heptane-cleavage/Heptane-cleavage-flat-surfaces/Ni Ni-C1-C6-TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103188
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: C7H16Ni72
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: 764.0000
ENCUT: 450.00
EDIFF: 0.1E-05
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 14.856599808
b = 7.428299904178829
c = 21.065299988
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
H 1.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -498.67074960 eV
E0: -498.63985787 eV
E-fermi: 1.3297 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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