GENERAL INFO

Title: /Heptane-cleavage/RuNi RuNi-C7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96291
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: C7H16Ni109Ru89
Calculation type: Geometry optimization
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: 1846.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.804000377
b = 15.804000378201897
c = 25.27409935
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.00
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 = 15.804000377
b = 15.804000378201897
c = 25.27409935
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.00
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: -1469.40377201 eV
E0: -1469.33270343 eV
E-fermi: 2.4084 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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