GENERAL INFO

Title: /Ni/100/adsorption/CHCH2 opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/107893
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: C2H3Ni72
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: 731.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.509765186
b = 10.509765186
c = 20.254882593
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
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 = 10.509765186
b = 10.509765186
c = 20.254882593
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
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

3 3 1
0 0 0

JOB |

Gibbs energy: -398.33357766 eV
E0: -398.31171675 eV
dE: 0.0001259098 eV
E-fermi: 0.3379 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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