GENERAL INFO

Title: /Slabs CoNi(111)-expanded
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68293
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: Co32Ni32
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: 608.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.963000298
b = 9.963000298017379
c = 21.101100922
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
Co 9.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.963000298
b = 9.963000298017379
c = 21.101100922
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
Co 9.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -394.39846005 eV
E0: -394.34685083 eV
dE: 0.0005184014 eV
E-fermi: 0.8034 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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