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I have executed the SCF calculation and obtained the results. After which I used kmesh.pl to extract k-points. I was able to run wannier calculations but there was an error Checking info from wannier.nnkp file

  • Real lattice is ok

  • Reciprocal lattice is ok Something wrong! numk= 512 iknum= 35

      %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine pw2wannier90 (512):
      Wrong number of k-points
      %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
    stopping ...       
    

Can somebody kindly provide insights on how to obtain k-points for HSE calculations. Any help in this regard would be highly appreciated. How to make use of opengrid to extract kpoints to be used in wannier calculations. Pseudopotentials which I employ are ultrasoft ones!

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  • $\begingroup$ +1. Welcome to the site, and thanks for asking your question here! We hope to see much more of you!! Hopefully some people here can help with the formatting of your question while I'm busy today with a conference. $\endgroup$ – Nike Dattani Aug 15 '20 at 19:53
  • $\begingroup$ I have used opengrid before and it was successful for the most part. It is very hard to pin-point the source of error without you posting the input files. The error seems to be with the number of k-points, did you check if you have changed the total number of kpoints in your QE input file? (after using open grid, you need to copy paste the k-points, but the total number of kpoints is increased, so you gotta change it). I am not sure if you are aware of it, but Quantum espresso has a user forum mailing list which you could enlist the help of. $\endgroup$ – Xivi76 Aug 19 '20 at 19:16
  • $\begingroup$ @Xivi76 Thankyou so much! I am not able to use opengrid cause the pseudopotentials which I use are ultrasoft type. So I am using K-mesh.pl and extracting K-points. Wannier runs effectively and generates nnkp file but pw2wannier generates this sort of an error. Can you kindly help me out. I have included nosym=.true. in my SCF calculation too! $\endgroup$ – Hepsibah Priyadarshini.C Aug 22 '20 at 18:26
  • $\begingroup$ @Xivi76 Was the user's answer to your comment helpful at all? Are you able to try to answer it? I'm hoping to take care of the unanswered queue! $\endgroup$ – Nike Dattani Nov 8 '20 at 1:47
  • $\begingroup$ I am still unable to pinpoint the error with this one. Without having the input files and the intermediate files generated by kmesh, its difficult to say. I would repeat what I said earlier - You need to make sure that the total number of points in the unfolded grid matches the one in your QE input. Other than that, I do not know what might produce this sort of error. $\endgroup$ – Xivi76 Nov 8 '20 at 2:45