[QE-users] Number of kpoints for wannier90 calculation

[Soumyadeep]

Dear Hardik,

  Use nosym = .true. during nscf then re-run the post processing step, 
pw2wannier90 and wannier90. I think this solved the problem.

  Check the no. of k-points in the scf/nscf output files, are they equal 
to 294 after using this flag?

with best regards
Soumyadeep
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Soumyadeep Ghosh,
Senior Research Fellow,
Homi Bhabha National Institute (HBNI),
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
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On 18-02-2020 18:02, kagdada hardik wrote:
> Dear Users
> 
> I have to perform Wannier90 calculations and for that nscf must be run
> with the specified kmesh generated from the wannier90/utility/kmesh.pl
> [1].
> 
> I have generated 100 number of kpoints by setting the 10 10 1 in
> kmesh.pl [1] and for that i have started nscf calculation. However,
> the output of nscf calculation contains 294 number of kpoints. But for
> wannier90 calculation, nscf must be performed at 100 number of
> kpoints.
> 
> Is there any specific method to perform the nscf having the same
> number of kpoints in input and output ??? I am working on orthorhombic
> and hexagonal structure and i have not employed any spin polarization
> in the calculation.
> 
> I have tried nosym = .true. and further i also visited this forum :
> https://lists.quantum-espresso.org/pipermail/users/2016-June/035493.html
> 
> still the problem is not solved
> 
> Any suggestions regarding this will be highly appreciated
> 
> Thank You
> 
> Hardik L Kagdada
> 
> Ph.D. Scholar
> Physics Department
> Institute of Infrastructure Technology Research and Management
> Ahmedabad, Gujarat, INDIA
> ORCID ID: https://orcid.org/0000-0002-8584-6683
> Google Scholar:
> https://scholar.google.com/citations?user=zkez1GAAAAAJ&hl=en
> 
> 
> 
> Links:
> ------
> [1] http://kmesh.pl
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