/Band-gap-characterization/HSE03 In(OH)₃-m-ZrO₂-vac-slab

Title:	/Band-gap-characterization/HSE03 In(OH)₃-m-ZrO₂-vac-slab
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/109488
Program:	vasp 6.4.2
Author:	Ritopecki, Milica
Formula:	H3InO130Zr64
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:	1564.0000
EDIFF:
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 13.625800133
b = 14.757200240810649
c = 27.086000443
α = 90.0
β = 90.0
γ = 63.77

Nuclei charge


Zr	12.00
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:	-2015.53601882	eV
E0:	-2015.53601882	eV
E-fermi:	0.5683	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

Symmetry:

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