[Pw_forum] Phonon calculation with soc

Maedeh Zahedifar maedehzahedifar at gmail.com
Thu Oct 22 11:49:51 CEST 2015


Dear all,

I want to calculate phonon with SOC. I just only add Two parameter in the
scf calculation for this: noncolin and lspinorb.

My calculation are good for pw.x and ph.x, but when I start to calculate
q2r.x and matdyn.x the program gives me this error:

     reading grid info from file tinisn_scfsoc.dyn0
  reading force constants from file tinisn_scfsoc.dyn1

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine q2r (1):
     file tinisn_scfsoc.dyn1 missing!
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine q2r (1):
     file tinisn_scfsoc.dyn1 missing!


Would you please tell me what is the problem?

Best,
Maedeh Zahedifar
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