GENERAL INFO

Title: /Metal_structures/NiCu_structures Cu1Ni31
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1518
Program: vasp 5.3.5
Author: Strugovshchikov, Evgenii
Formula: CuNi31
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: 321.0000
ENCUT: 600.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-04
POTIM: 0.4000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.034445763
b = 7.034445763
c = 7.034445763
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.000
Cu 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.044835345
b = 7.044835345
c = 7.044835345
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.000
Cu 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -173.17341789 eV
E0: -173.15950471 eV
dE: 0.00002110887 eV
E-fermi: 9.2837 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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