GENERAL INFO

Title: /surfaces In2O3(111)_2xOvac5
Browse item: https://www.iochem-bd.org:443/handle/10/4190
Program: vasp 5.3.5
Author: Capdevila-Cortada, Marçal: Institute of Chemical Research of Catalonia
Formula: In80O118
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: 1748.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.558199883
b = 14.558199882707008
c = 30.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
In 13.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.558199883
b = 14.558199882707008
c = 30.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
In 13.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1079.59182933 eV
E0: -1079.58939486 eV
dE: 0.00005452186 eV
E-fermi: 0.7957 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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