Dear QE community,
I have recently met an error message from q2r.x and a search for previous
related posts didn't help solve it:
nc already filled: wrong q grid or wrong nr
The q mesh that I used is automatically generated and in the input of scf
calculation I have set
ibrav=8
Most importantly, q2r.x didn't report such an error in the first half, rather,
it reports this only when it's starting to do a2F.
Another note, during the electron-phonon calculation, the computer crashed for
twice. I had to use recover=.true. to finish it. My installation of QE is
up-to-date.
So I'd like to ask:
1. Why such an error occured; does it have anything to do with the restart?
2. From my experience, deleting all the output files and restart the whole
calculation seems to avoid such an error, but do we have another choice when
the ph.x is interrupted unexpectedly?
3. For this case, ph.x really takes a long time, so, since the q mesh is
automatically generated, is it safe to turn off such a check and go directly to
the calculations in q2r.x?
Thank you for reading and looking forward to hearing from you soon!
Sincerely,
Feng Zimin
----------------------- q2r.in ------------------------
&input
zasr='simple', fildyn='lp.dyn', la2f=.true.,flfrc='lp884.fc'
/
----------------------- q2r.out ------------------------
(...omitted...)
q= -0.50000000 -0.24568141 0.20495143
q= 0.50000000 0.24568141 -0.20495143
reading force constants from file lp.dyn18
nqs= 1
q= -0.50000000 -0.24568141 -0.40990287
q-space grid ok, #points = 32
fft-check success (sum of imaginary terms < 10^-12)
Preparing gamma for a2F
%%%%%%%%%%%%%%%%%%%
Error in routine init (1):
nc already filled: wrong q grid or wrong nr
%%%%%%%%%%%%%%%%%%%
stopping ...
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