[QE-users] Number of kpoints for wannier90 calculation

[kagdada hardik]

Thank you for your reply

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.

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.

On Tue, 18 Feb, 2020, 8:42 PM Soumyadeep, <soumyadeep at rrcat.gov.in> wrote:

> 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
> -------------------------------------------------------------------
> 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
> -------------------------------------------------------------------
>
>
> 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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