Dear German,
I think this is the problem - if you search for your error message in the code, you can see it comes from the subroutine set_kup_and_kdw: PW/src/set_kup_and_kdw.f90:35: if (2*nkstot > npk) call errore ('set_kup_and_kdw','too many k points',nkstot) that complains because 2*nkstot is greater than npk npk is hardwired to 40000 in Modeules/parameter.f90 - if you increase it, it should work. nicola On 14/07/2015 17:24, German Samolyuk wrote: > Dear QE developers, users, > > I'm trying to calculate phonon in Ni with ultrasoft > pspot Ni.pbe-nd-rrkjus.UPF with 7x7x7 mesh. > It perfectly works for nxnxn with n <= 6 but fail with larger n starting > from 7. > for q = 0.5714286 -0.2857143 0.8571429 > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine set_kup_and_kdw (27648): > too many k points > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > I run > > mpirun ./ph.x -npool 64 < ni.ph.in <http://ni.ph.in> > ni.ph.out > > > with ni.ph.in <http://ni.ph.in> > > Electron-phonon coefficients for Ni > &inputph > tr2_ph=1.0d-12, > prefix='Ni', > amass(1)=58.70, > outdir='.', > fildyn='ni.dyn', > ldisp=.true. > nq1=7, nq2=7, nq3=7 > / > > > > > 5.1 QE version > > intel based cluster 16 cores per node. QE espresso compiled with intel > compiler. > > > > What can cause this problem? > > > Thank you, > > German, > > German Samolyuk, ORNL, USA > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum