On 13/10/2020 20:43, Poonam Kaushik wrote:
Dear Expert,
So the only option that I have is to include the complete path and do
the calculation again.
Thank you so much for your suggestion.
Mostly welcome, but you have three options - destiny can be generous
sometimes.
The first option would be doing a more careful DOS:
https://www.quantum-espresso.org/Doc/INPUT_DOS.html
nicola
Thanks and regards,
Poonam Sharma
-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
On Tue, Oct 13, 2020 at 11:53 PM Nicola Marzari <nicola.marz...@epfl.ch
<mailto:nicola.marz...@epfl.ch>> wrote:
From the most to the less likely, it could be that your DOS has some
broadening that masks the existence of a small gap, or that the gap
closes across the last two segments of the path that you are
missing, or
that you are very unlucky and the band gaps closes at points that do
not
lie on a high symmetry path.
nicola
On 13/10/2020 19:53, Poonam Kaushik wrote:
>
> Dear Experts,
> I have one query regarding k path selection. After using Kpath
finder
> (https://www.materialscloud.org/work/tools/seekpath ), i got
this type
> of k path
> G-M-K-G-A-L-H-A|L-M|H-K for my structure. In the calculation, I
used, up
> to G-M-K-G-A-L-H-A. So, is this ok to select a path up to this?
> Basically in the band structure, I am getting some finite gap
while in
> dos I m getting a zero bandgap, after selecting the path up to
> G-M-K-G-A-L-H-A. I am not able to figure out why this is happening?
> Should it help to include the complete path? I am attaching here my
> input file, band structure, and dos. Please have a look.
>
>
https://drive.google.com/drive/folders/1UhUgod8KnvdovJfxMqbJMQwdtb3dE-yY
>
> I'll be very thankful for any suggestions.
>
> Thanks and regards,
> Poonam Sharma
>
>
>
>
-------------------------------------------------------------------------------------------------
> Poonam Sharma
> Research Scholar
> Department of Physics
> Indian Institute of Technology Bombay
> Mumbai - 400076
> India.
>
>
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--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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