[QE-users] error in phonon calculation

Amadeus 760158264 at qq.com
Thu Mar 11 11:51:10 CET 2021


in my calculation of 2H-NbS2‘s phonon, ph.x can't  get calculation rusult. in the end of ph.out, i can see:




 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine set_irr_sym_new (822):
     wrong representation
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


     stopping ...


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine set_irr_sym_new (822):
     wrong representation
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


     stopping ...


i don't know reason. in ph.in nq1=nq2=8, nq3=4. in scf.in k1=k2=8 k3=4
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