GENERAL INFO

Title: /Ni-nanoparticle/Ni(211) NI(211)-cooh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23991
Program: vasp 5.4.4
Author: Prslja, Paulina
Formula: CHNi72O2
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1169.0000
ENCUT: 550.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.207400322
b = 7.475400209
c = 17.912700653
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 16.000
C 4.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.207400322
b = 7.475400209
c = 17.912700653
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 16.000
C 4.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -417.17836198 eV
E0: -417.09546595 eV
dE: 0.00001981508 eV
E-fermi: 1.4777 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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