GENERAL INFO

Title: ol-AuIr-0000
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7717
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: Au36Ir12
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 504.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1500

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Au 7.308 1.823
Ir 6.163 1.698

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.180235717
b = 10.180235717738707
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Au 11.00
Ir 9.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.180235717
b = 10.180235717738707
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Au 11.00
Ir 9.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -201.56968197 eV
E0: -201.55622439 eV
dE: 0.0007003277 eV
E-fermi: 1.0472 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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