GENERAL INFO

Title: /Band-gap-characterization/PBE t-InZrOₓ-vac-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/109509
Program: vasp 5.4.4
Author: Ritopecki, Milica
Formula: InO47Zr23
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: 571.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.23784681
b = 7.23784681
c = 15.660516855
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Zr 12.00
O 6.00
In 13.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.2378468098
b = 7.2378468098
c = 15.6605168545
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Zr 12.00
O 6.00
In 13.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -667.28768918 eV
E0: -667.28768918 eV
dE: 0.000008035517 eV
E-fermi: 7.9026 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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