GENERAL INFO

Title: Figure3_Pt303Ni100Zr2_cn12_pt-bond5_ni-bond7_zr-bond0_relax_-227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315214
Program: vasp 5.4.4
Author: Bruix, Albert
Formula: Ni100Pt303Zr2
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 4054.0000
ENCUT: 270.00
EDIFF: 0.2E-04
EDIFFG: -.2E-01
POTIM: 0.3000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 30.0
b = 30.0
c = 30.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.000
Pt 10.000
Zr 12.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 30.0
b = 30.0
c = 30.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.000
Pt 10.000
Zr 12.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -2274.90623446 eV
E0: -2274.90418700 eV
E-fermi: -2.7376 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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