GENERAL INFO

Title: /Heptane-cleavage/Heptane-cleavage-flat-surfaces/Ru Ru-C3-C4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103194
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: C7H16Ru72
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 620.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 16.242599488
b = 8.121299743954916
c = 21.420000076
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ru 8.00
H 1.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 16.2425994876
b = 8.121299743731711
c = 21.4200000763
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ru 8.00
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: -758.43411348 eV
E0: -758.41425999 eV
dE: 0.0001713414 eV
E-fermi: 2.5915 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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