GENERAL INFO

Title: /Adsorptions CO₂-CoNi(111)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68271
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: CCo32Ni32O2
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: 624.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.831199646
b = 9.831199645902503
c = 21.020299912
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
Co 9.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.831199646
b = 9.831199645902503
c = 21.020299912
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
Co 9.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -418.36962606 eV
E0: -418.32076596 eV
dE: 0.00001094059 eV
E-fermi: 0.8502 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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