[QE-users] Internal Problem with K-Points?

[박민규]

Dear Stephen,

I recommend you to use kmesh.pl script included in Wannier90.
See Appendix A.1 of Wannier90 user guide for the usage.

Best regards,
============================================
Minkyu Park
Research Institute of Basic Sciences, University of Ulsan,
93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea
minkyupark at ulsan.ac.kr<mailto:minkyupark at ulsan.ac.kr>
+82-52-259-1473
============================================

On 22 Dec 2020, at 8:31 AM, Stephen Zhang <lolzen at berkeley.edu<mailto:lolzen at berkeley.edu>> wrote:

Dear Quantum Espresso community,

I'm currently trying to wannierize the wavefunctions for Co3Sn2S2 in my  calculations. To do so I must perform scf and nscf calculations, and for the nscf calculations I must input the individual k-points in the crystal representation. Unfortunately when I do this I get the error

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine irrek_nc (1):
     Internal problem with k points
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I've examined the source code and found that this error occurs when iks /= nks where nks is the number of k points in the input file. I wanted to ask if anyone had suggestions on how to possibly resolve this issue.

Thank you,
Stephen
--
University of California, Berkeley
Department of Letter and Sciences
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