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I think for insulators, occupation =fixed in the scf calculation. The degauss value is mainly for metals. You are using a broadening of 0.02Ry=0.272eV for a gap which is only 0.04eV. This broadening will likely result in a metallic DOS, which is what you are
getting. For the nscf/DOS calculation, I suggest the tetrahedron method. These are explained in the QE manual.
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<div class="">Cheers,</div>
<div class="">Vahid</div>
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<div class="">Vahid Askarpour<br class="">
Department of physics and atmospheric science<br class="">
Dalhousie University<br class="">
Halifax, NS<br class="">
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<blockquote type="cite" class="">
<div class="">On Oct 13, 2020, at 4:49 PM, Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" class="">poonamkaushik40@gmail.com</a>> wrote:</div>
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<span style="font-weight:bold;font-size:12px;" class="">CAUTION:</span> The Sender of this email is not from within Dalhousie.</div>
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<div class="">Dear Expert,</div>
<div class="">About the first option, I used to confuse to select the correct option for the occupation, smearing type, and broadening part. In my input file, I used an 'mv' smearing with a broadening of 0.02 Ry. So either I can reduce it to 0.01 Ry or I can
try any other occupation, like tetrahedra or fixed. my system is an insulator with a small bandgap of 0.04 eV. Also in the third option, I calculated the k path by using the CIF file, and k-pathfinder. Please correct me if I am wrong.</div>
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<div class="">Thanks and regards,</div>
<div class="">Poonam Sharma</div>
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<div dir="ltr" class="">-------------------------------------------------------------------------------------------------<br class="">
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<div dir="ltr" class="">Poonam Sharma
<div class="">Research Scholar </div>
<div class="">Department of Physics</div>
<div class="">Indian Institute of <span class="">Technology Bombay</span></div>
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<div class="">Mumbai - 400076<br class="">
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India.<br class="">
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<div dir="ltr" class="gmail_attr">On Wed, Oct 14, 2020 at 12:18 AM Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch" class="">nicola.marzari@epfl.ch</a>> wrote:<br class="">
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On 13/10/2020 20:43, Poonam Kaushik wrote:<br class="">
> Dear Expert,<br class="">
> So the only option that I have is to include the complete path and do <br class="">
> the calculation again.<br class="">
> Thank you so much for your suggestion.<br class="">
> <br class="">
<br class="">
Mostly welcome, but you have three options - destiny can be generous <br class="">
sometimes.<br class="">
<br class="">
The first option would be doing a more careful DOS: <br class="">
<a href="https://www.quantum-espresso.org/Doc/INPUT_DOS.html" rel="noreferrer" target="_blank" class="">https://www.quantum-espresso.org/Doc/INPUT_DOS.html</a><br class="">
<br class="">
nicola<br class="">
<br class="">
> <br class="">
> <br class="">
> Thanks and regards,<br class="">
> Poonam Sharma<br class="">
> <br class="">
> <br class="">
> <br class="">
> <br class="">
> -------------------------------------------------------------------------------------------------<br class="">
> Poonam Sharma<br class="">
> Research Scholar<br class="">
> Department of Physics<br class="">
> Indian Institute of Technology Bombay<br class="">
> Mumbai - 400076<br class="">
> India.<br class="">
> <br class="">
> <br class="">
> <br class="">
> On Tue, Oct 13, 2020 at 11:53 PM Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch" target="_blank" class="">nicola.marzari@epfl.ch</a>
<br class="">
> <mailto:<a href="mailto:nicola.marzari@epfl.ch" target="_blank" class="">nicola.marzari@epfl.ch</a>>> wrote:<br class="">
> <br class="">
> <br class="">
> <br class="">
> <br class="">
> From the most to the less likely, it could be that your DOS has some<br class="">
> broadening that masks the existence of a small gap, or that the gap<br class="">
> closes across the last two segments of the path that you are<br class="">
> missing, or<br class="">
> that you are very unlucky and the band gaps closes at points that do<br class="">
> not<br class="">
> lie on a high symmetry path.<br class="">
> <br class="">
> nicola<br class="">
> <br class="">
> <br class="">
> On 13/10/2020 19:53, Poonam Kaushik wrote:<br class="">
> ><br class="">
> > Dear Experts,<br class="">
> > I have one query regarding k path selection. After using Kpath<br class="">
> finder<br class="">
> > (<a href="https://www.materialscloud.org/work/tools/seekpath" rel="noreferrer" target="_blank" class="">https://www.materialscloud.org/work/tools/seekpath</a> ), i got
<br class="">
> this type<br class="">
> > of k path<br class="">
> > G-M-K-G-A-L-H-A|L-M|H-K for my structure. In the calculation, I<br class="">
> used, up<br class="">
> > to G-M-K-G-A-L-H-A. So, is this ok to select a path up to this?<br class="">
> > Basically in the band structure, I am getting some finite gap<br class="">
> while in<br class="">
> > dos I m getting a zero bandgap, after selecting the path up to<br class="">
> > G-M-K-G-A-L-H-A. I am not able to figure out why this is happening?<br class="">
> > Should it help to include the complete path? I am attaching here my<br class="">
> > input file, band structure, and dos. Please have a look.<br class="">
> ><br class="">
> ><br class="">
> <a href="https://drive.google.com/drive/folders/1UhUgod8KnvdovJfxMqbJMQwdtb3dE-yY" rel="noreferrer" target="_blank" class="">https://drive.google.com/drive/folders/1UhUgod8KnvdovJfxMqbJMQwdtb3dE-yY</a><br class="">
> ><br class="">
> > I'll be very thankful for any suggestions.<br class="">
> ><br class="">
> > Thanks and regards,<br class="">
> > Poonam Sharma<br class="">
> ><br class="">
> ><br class="">
> ><br class="">
> ><br class="">
> -------------------------------------------------------------------------------------------------<br class="">
> > Poonam Sharma<br class="">
> > Research Scholar<br class="">
> > Department of Physics<br class="">
> > Indian Institute of Technology Bombay<br class="">
> > Mumbai - 400076<br class="">
> > India.<br class="">
> ><br class="">
> ><br class="">
> > _______________________________________________<br class="">
> > Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/" rel="noreferrer" target="_blank" class="">www.max-centre.eu</a><br class="">
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> <br class="">
> -- <br class="">
> ----------------------------------------------------------------------<br class="">
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br class="">
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br class="">
> <a href="http://theossrv1.epfl.ch/Main/Contact" rel="noreferrer" target="_blank" class="">http://theossrv1.epfl.ch/Main/Contact</a>
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> <br class="">
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----------------------------------------------------------------------<br class="">
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br class="">
Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br class="">
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