GENERAL INFO

Title: ss-IrFe-0000
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6877
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: Fe12Ir36
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: T
IDIPOL: 3
NELECT: 420.0000
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)
Ir 6.163 1.698
Fe 2.600 1.400
Ir 6.163 1.698

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.484593003
b = 9.484593002616514
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ir 9.00
Fe 8.00
Ir 9.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.484593003
b = 9.484593002616514
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ir 9.00
Fe 8.00
Ir 9.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -403.94746242 eV
E0: -403.94264428 eV
dE: 0.0005198764 eV
E-fermi: 0.6729 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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