Dear Eyvaz, thanks for the reply.
I know that it was explained before, and I generated the q points exactly in that way: Running pw.x for some minutes (the q points have the correct units, etc, thanks Cesar for the hint!), take the q points and put them to the phonon calculation. It worked well with the 4x4x4 mesh. For the 4x4x8 mesh I did the same, compared the two grids and calculated just the q points which have been missing. And there the error appeared for some (not all) of the new q points. For curiosity, I just removed the not-allowed q points from the files, but then there are some q points missing. At the moment I guess that due to some symmetry operation some signs of the q points are changed, or, translated to other IBZs, whatever, and I want to look through the q2r routine and print out the "reference" q points and compare them with the q points I have in the files with the dynamical matrices. Then I will see what is going on. (I still use the "old" version of the q2r). Unfortunatly, I am not at the office for one week, but I will give a short report as soon as I have some news. All the best, Katalin > Hi, > > Sorry interfering in, but it was explained before why > this happens. Let me remind again. > > In my opinion, there is two solutions of the problem: > > 1) use >v3.0 where you can directly put nq1, nq2, nq3 > and everything will go smoothly: > (something like this:) > &inputph > tr2_ph=1.0d-14, > prefix='C8', > ldisp=.true., > nq1=4, nq2=4, nq3=4 > amass(1)=12.01, > outdir='$TMP_DIR/', > fildyn='C8.dyn', > / > > In this case you have to supply enough CPU time to > complete dynamical matrix calculations. Otherwise in > some clusters you will lose your temporary files and I > am not sure that an option "recover" will help in this > case. I would be happy if this one is not true. In > fact, I faced this problem. > > 2) If you prefer say 2.1 version, again, it was > explained before, and the best way is to generate > q-points via pw.x (kill the job in few seconds and > look at *.scf.out file) and put them into your input > file. > In this case the \Gamma point is calculated separately > and, thus, remove the \Gamma point from the list. > > Hope they are helpful. > > Bests, > Eyvaz. > > --- cesards at msi.umn.edu wrote: > >> A common cause for this problem is defining q-points >> in reciprocal cell >> coordinates. q-points must be defined in 2pi/a >> ccoordinates. >> >> Yours, >> >> Cesar R.S. da Silva >> >>
