GENERAL INFO

Title: oxides-IrO2-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/31055
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: Ir2O4
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 42.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 4.544939
b = 4.544939
c = 3.189507
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ir 9.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 4.520946103
b = 4.520946103
c = 3.178784819
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ir 9.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

7 7 11
0 0 0

JOB |

Gibbs energy: -43.65686071 eV
E0: -43.65486732 eV
dE: 0.00003322934 eV
E-fermi: 5.9854 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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