GENERAL INFO

Title: /Metal_structures/NiCu_structures Ni20Cu23
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1500
Program: vasp 5.3.5
Author: Strugovshchikov, Evgenii
Formula: Cu23Ni20
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: 453.0000
ENCUT: 430.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-04
POTIM: 0.4000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 20.105142593
b = 20.105142593294676
c = 24.840963364
α = 90.0
β = 90.0
γ = 120.0
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 = 20.105142593
b = 20.105142593294676
c = 24.840963364
α = 90.0
β = 90.0
γ = 120.0
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: -152.37089425 eV
E0: -152.36557466 eV
dE: -2.64321E-7 eV
E-fermi: -3.501 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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