[Pw_forum] wrong representation in phonon calculation with qe-6.0

[高淼]

Dear Dr. Lorenzo Paulatto and QE experts,
 
    I have a question about phonon calculation with qe-6.0 for large unit cell. Recently, I encountered
an error like "Error in routine set_irr_sym_new (1322): wrong representation" in the phonon calculations
for two compounds, in which there are 64 and 70 atoms in the unit cells, respectively. I searched the
PW_forum and found you have given a reply to this problem. As a temporary workaround, you wrote
"you can fiddle a bit with the threshold at line 258 of PH/set_irr.f90", i.e. (ABS(eigen(imode)) + ABS (eigen (jmode) )) < 1.d-4) ),
which is now at line 240 in qe-6.0. Beside above modification, do I need to increase the threshold
value in 156-159 line in set_irr_sym.f90? Since this error comes from the routine set_irr_sym.f90.
 
[ line 156 to line 159 in set_irr_sym.f90:
              if (jpert.ne.ipert .and. abs(wrk)> 1.d-6 ) &
                     call errore('set_irr_sym_new','wrong representation',100*irr+10*jpert+ipert)
              if (jpert.eq.ipert .and. abs(wrk-1.d0)> 1.d-6 ) &
                     call errore('set_irr_sym_new','wrong representation',100*irr+10*jpert+ipert)  ]
 
Beside above temporary solution, is there a better one for this problem? I also noticed that you mentioned
that you have a personalised version of the random_matrix routine, could you please send a copy to me?
Your reply is very valuable to me, any help will be highly appreciated! Thanks in advance!

Best wishes,
Miao Gao
 
Ningbo University, Zhejiang, China.





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