GENERAL INFO

Title: /slabs IrO2(110)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100713
Program: vasp 5.4.4
Author: Van Hout, Thomas
Formula: Ir40O80
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 840.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 6.357999802
b = 12.797400475
c = 30.249900818
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ir 9.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 6.3579998016
b = 12.7974004746
c = 30.2499008179
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ir 9.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -853.52416720 eV
E0: -853.47682834 eV
dE: 0.00004497139 eV
E-fermi: 0.3302 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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