GENERAL INFO

Title: /RWGS_on_Ni/Adsorption_energies/Ni100 CO-hollow-3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1477
Program: vasp 5.3.5
Author: Strugovshchikov, Evgenii
Formula: CNi32O
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: F
IDIPOL: 0
NELECT: 330.0000
ENCUT: 430.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-04
POTIM: 0.4000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.11184692
b = 7.11184692
c = 22.11846924
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.11184692
b = 7.11184692
c = 22.11846924
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -185.22037209 eV
E0: -185.20751101 eV
E-fermi: -0.4049 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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