/Band-gap-characterization/HSE03 In(OH)₃-m-HfO₂-vac-slab

Title:	/Band-gap-characterization/HSE03 In(OH)₃-m-HfO₂-vac-slab
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/109477
Program:	vasp 6.4.2
Author:	Ritopecki, Milica
Formula:	H3Hf64InO130
Calculation type:	Single point
Functional:	HSE03 AEXX=13%
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	Pseudopotential

JOB |

Gibbs energy:	-2125.55656593	eV
E0:	-2125.55656593	eV
E-fermi:	-0.6695	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

Symmetry:

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