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: [email protected], [email protected]
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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:
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[1] http://kmesh.pl
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