GENERAL INFO

Title: /In-models/Bulks-In-incorporation/HfO2 t-InHfOₓ
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108975
Program: vasp 5.4.4
Author: Ritopecki, Milica
Formula: Hf23InO48
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: F
IDIPOL: 0
NELECT: 531.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.170417943
b = 7.170417943
c = 15.530987084
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Hf 10.00
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 = 7.1704179433
b = 7.1704179433
c = 15.5309870841
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Hf 10.00
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: -712.75524352 eV
E0: -712.73965495 eV
dE: 0.000001474858 eV
E-fermi: 3.6217 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License