GENERAL INFO

Title: sa-IrAg-2001
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18387
Program: vasp 5.4.4
Author: García Muelas, Rodrigo
Formula: C2AgIr47
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: 442.0000
ENCUT: 450.00
EDIFF: 0.1E-02
EDIFFG: -.2E-01
POTIM: 0.0170

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
Ag 11.00
Ir 9.00
C 4.00
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
Ag 11.00
Ir 9.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -417.76037158 eV
E0: -417.74630198 eV
dE: 0.002491659 eV
E-fermi: 1.5839 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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