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Inconsistent data error 
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Joined: Fri Apr 26, 2019 11:39 am
Posts: 19
University: Antwerp University
Post Inconsistent data error
Dear experts and users,

I have run into a problem during an EPW calculation:
Code:
    ===================================================================
     irreducible q point #    1
     ===================================================================

     Symmetries of small group of q: 12
          in addition sym. q -> -q+G:

     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000   0.000000000
   22152.6523050249        87453.0750325916

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine readmat_shuffle2 (1):
     inconsistent data
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


From the other posts regarding this problem, I understood that it can only be related to discrepancies between scf/nscf runs before epw and phonon run. I copied my scf file from the phonon folder to the epw folder so there could not be a mistake. The only tricky thing I did is that I calculated phonons in parallel in several separate folders (several q points per folder) so I had to modify pp.py script so it collects all the files in the 'save' folder.
It can be that I did something wrong when modified the script.

Could this error message be related to some erroneous arrangement of files in the 'save' folder?
Otherwise, what else could be a reason? What can I check?

Thank you.
Best regards, Mikhail


Mon Oct 21, 2019 1:54 pm
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Joined: Fri Apr 26, 2019 11:39 am
Posts: 19
University: Antwerp University
Post Re: Inconsistent data error
Ok, I messed up the masses, and that is what caused the problem.
Sorry, my bad.


Mon Oct 28, 2019 10:35 am
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