[Pw_forum] q2r.x error

yelena yelena at ipb.ac.rs
Thu Sep 26 11:34:03 CEST 2013


Hello everyone!
A more than week ago I submited question about error I've been having 
in electron-phonon calculation. After ph calculation I've wanted to 
bring to r-space both force constants and el-phon coefficients using 
q2r.x and when I tried I got error:

Error in routine init (1):
       nc already filled: wrong q grid or wrong nr

I tried to make bigger q grid this time, but when ph.x calculation was 
over and I tried again to use q2r.x on new results, i got same error:

       q-space grid ok, #points =   64

       fft-check warning: sum of imaginary terms = .8714000E-04

    Preparing gamma for a2F


  
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine init (1):
       nc already filled: wrong q grid or wrong nr
  
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...

So, Is q grid still too small or something else is problem? Please, any 
advice would be very appreciated, I'm out of ideas.

Best regards,
Jelena Pesic



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