GENERAL INFO

Title: /Band-gap-characterization/r2SCAN In(OH)₃-m-HfO₂-vac-slab
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/109487
Program: vasp 6.4.2
Author: Ritopecki, Milica
Formula: H3Hf64InO130
Calculation type: Single point
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1436.0000
EDIFF:
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 13.494799614
b = 14.604599953018038
c = 26.967300415
α = 90.0
β = 90.0
γ = 63.74
Nuclei charge
Hf 10.00
O 6.00
In 13.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -4420.75508266 eV
E0: -4420.75508266 eV
E-fermi: -0.7361 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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