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
