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 [email protected]<mailto:[email protected]> +82-52-259-1473 ============================================ On 22 Dec 2020, at 8:31 AM, Stephen Zhang <[email protected]<mailto:[email protected]>> 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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
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