GENERAL INFO

Title: /In-models/Bulks-In-incorporation/HfO2 c-InHfOₓ
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108974
Program: vasp 5.4.4
Author: Ritopecki, Milica
Formula: Hf31InO64
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: 707.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.1430745
b = 10.1430745
c = 10.1430745
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 = 10.1430745004
b = 10.1430745004
c = 10.1430745004
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: -952.68875726 eV
E0: -952.68134403 eV
dE: 0.0001279586 eV
E-fermi: 4.318 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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