<div dir="ltr"><div>Thank you for your reply</div><div><br></div><div>Using nosym = .true. calculates the nscf for more number of kpoints given in input file. I have used another tag noinv = .true. together with nosym = .true. as suggested by Gautam Sharma, which solved my problem.</div><div><br></div><div>Only nosym = .true. still consider the time reversal symmetry in k points, while adding noinv = .true. disable the time reversal symmetry, which further calculates the band energies only for given kpoints in input.<br></div><div dir="auto"></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 18 Feb, 2020, 8:42 PM Soumyadeep, <<a href="mailto:soumyadeep@rrcat.gov.in" target="_blank">soumyadeep@rrcat.gov.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Hardik,<br>
<br>
Use nosym = .true. during nscf then re-run the post processing step, <br>
pw2wannier90 and wannier90. I think this solved the problem.<br>
<br>
Check the no. of k-points in the scf/nscf output files, are they equal <br>
to 294 after using this flag?<br>
<br>
with best regards<br>
Soumyadeep<br>
-------------------------------------------------------------------<br>
Soumyadeep Ghosh,<br>
Senior Research Fellow,<br>
Homi Bhabha National Institute (HBNI),<br>
Raja Ramanna Centre for Advanced Technology, Indore, India-452013<br>
Mob: (+91)9424664553<br>
User Lab: 0731244-2580<br>
Email: <a href="mailto:soumyadeepghosh35@gmail.com" rel="noreferrer" target="_blank">soumyadeepghosh35@gmail.com</a>, <a href="mailto:soumyadeep@rrcat.gov.in" rel="noreferrer" target="_blank">soumyadeep@rrcat.gov.in</a><br>
-------------------------------------------------------------------<br>
<br>
<br>
On 18-02-2020 18:02, kagdada hardik wrote:<br>
> Dear Users<br>
> <br>
> I have to perform Wannier90 calculations and for that nscf must be run<br>
> with the specified kmesh generated from the wannier90/utility/<a href="http://kmesh.pl" rel="noreferrer noreferrer" target="_blank">kmesh.pl</a><br>
> [1].<br>
> <br>
> I have generated 100 number of kpoints by setting the 10 10 1 in<br>
> <a href="http://kmesh.pl" rel="noreferrer noreferrer" target="_blank">kmesh.pl</a> [1] and for that i have started nscf calculation. However,<br>
> the output of nscf calculation contains 294 number of kpoints. But for<br>
> wannier90 calculation, nscf must be performed at 100 number of<br>
> kpoints.<br>
> <br>
> Is there any specific method to perform the nscf having the same<br>
> number of kpoints in input and output ??? I am working on orthorhombic<br>
> and hexagonal structure and i have not employed any spin polarization<br>
> in the calculation.<br>
> <br>
> I have tried nosym = .true. and further i also visited this forum :<br>
> <a href="https://lists.quantum-espresso.org/pipermail/users/2016-June/035493.html" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/pipermail/users/2016-June/035493.html</a><br>
> <br>
> still the problem is not solved<br>
> <br>
> Any suggestions regarding this will be highly appreciated<br>
> <br>
> Thank You<br>
> <br>
> Hardik L Kagdada<br>
> <br>
> Ph.D. Scholar<br>
> Physics Department<br>
> Institute of Infrastructure Technology Research and Management<br>
> Ahmedabad, Gujarat, INDIA<br>
> ORCID ID: <a href="https://orcid.org/0000-0002-8584-6683" rel="noreferrer noreferrer" target="_blank">https://orcid.org/0000-0002-8584-6683</a><br>
> Google Scholar:<br>
> <a href="https://scholar.google.com/citations?user=zkez1GAAAAAJ&hl=en" rel="noreferrer noreferrer" target="_blank">https://scholar.google.com/citations?user=zkez1GAAAAAJ&hl=en</a><br>
> <br>
> <br>
> <br>
> Links:<br>
> ------<br>
> [1] <a href="http://kmesh.pl" rel="noreferrer noreferrer" target="_blank">http://kmesh.pl</a><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX <br>
> (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" rel="noreferrer" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
</blockquote></div>
</div>