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I am calculating the band structure using HSE06 using wannier method. I have manage to perform the scf calculations and first processing of wannier.x to generate the .nnk file. but when I run the pw2wannier.x the following error occur. I don't know what caused this error as I generate the k-point using the kmesh.pl method. your help is hilgy appreciated.

G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum       10805    5417   1481               713315   252257   35969

     Using Slab Decomposition

     Reading collected, re-writing distributed wavefunctions

  Spin CASE ( default = unpolarized )

  Wannier mode is: standalone     

  -----------------
  *** Reading nnkp 
  -----------------

  Checking info from wannier.nnkp file

  - Real lattice is ok
  - Reciprocal lattice is ok
  Something wrong! 
  k-point            3  is wrong
   0.0000000000000000        0.0000000000000000       0.79226244387103761     
   0.0000000000000000        0.0000000000000000      -0.39613122589683109     

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine pw2wannier90 (3):
     problems with k-points
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
```
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  • $\begingroup$ Please fix the formatting. $\endgroup$ Jul 1, 2023 at 23:21
  • $\begingroup$ Please clarify your specific problem or provide additional details to highlight exactly what you need. As it's currently written, it's hard to tell exactly what you're asking. $\endgroup$
    – Community Bot
    Jul 1, 2023 at 23:21
  • $\begingroup$ I fixed your formatting. Please note that for a block of code or output file text, it is better to use ``` at the beginning and end to get code block. $\endgroup$
    – S R Maiti
    Jul 2, 2023 at 4:06

1 Answer 1

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I assume that you used open_grid.x in order to expand the k-point grid from IBZ to full BZ. In this case the k-point mesh should be taken from the output of open_grid.x.

Also I found that when using open_grid instead of non-SCF run (at least in QE v.6.5) it is needed to manually rename files in scratch directory, i.e. pwscf_open -> pwscf

Hope it could help

Update, useful links:

  1. https://christoph-wolf.at/2018/10/10/band-structure-calculations-in-qe-using-hybrid-functionals/

  2. Calculating HSE06 band structures on Quantum ESPRESSO

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  • 1
    $\begingroup$ Your answer could be improved with additional supporting information. Please edit to add further details, such as citations or documentation, so that others can confirm that your answer is correct. You can find more information on how to write good answers in the help center. $\endgroup$
    – Community Bot
    Jul 1, 2023 at 23:20
  • $\begingroup$ Yes. thank you very much for your answer. it was really helpful. $\endgroup$ Jul 3, 2023 at 5:18
  • $\begingroup$ @MubarakYagoub if it was "really helpful", why didn't you upvote it? $\endgroup$ Aug 2, 2023 at 22:32
  • $\begingroup$ By UPD do you mean "update"? I couldn't find the meaning of UPD anywhere using Google when searching phrases like "UPD acronym" and "UPD internet slang", then when I looked at the revision history on this answer I noticed that UPD was added when you made your update, so I search "UPD update" and found the above-linked Meta post. But why don't you just type "update" instead of UPD? Does it save you or anyone else any time? $\endgroup$ Nov 30, 2023 at 19:11
  • $\begingroup$ @NikeDattani, the reason is simple. First I wrote P.S., then changed it to UPD. Of course this is short for "update". I did not expect that this decrease the readability. $\endgroup$
    – Leon A
    Dec 1, 2023 at 13:29

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