GENERAL INFO

Title: /Ni_111_C Ni-CH3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/94977
Program: vasp 5.4.4
Author: González Acosta, José Manuel
Formula: C2H3Ni48
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 491.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.617895155
b = 8.617895155786215
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.00
C 4.00
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 = 8.61789515514497
b = 8.617895155144968
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.00
C 4.00
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: -279.93256979 eV
E0: -279.92013081 eV
dE: 0.00008255669 eV
E-fermi: 1.0913 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License