Inconsistent data error
Posted: Mon Oct 21, 2019 1:54 pm
Dear experts and users,
I have run into a problem during an EPW calculation:
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
I have run into a problem during an EPW calculation:
Code: Select all
===================================================================
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