Dear Paolo, Andrea, Nicola, Thank you. It solved the problem.
German On Tue, Jul 14, 2015 at 11:39 AM, Paolo Giannozzi <[email protected]> wrote: > There is a hard-coded limit to npk=40000 k-points or so: > > $ grep 'too many k points' */*/*f90 > [...] > PW/src/set_kplusq.f90: if (2 * nks.gt.npk) call errore ('set_kplusq', > 'too many k points', & > [...] > > $ grep npk Modules/*f90 > [...] > Modules/parameters.f90: npk = 40000, &! max number of > k-points > [...] > > You have to change the value of "npk" and recompile (may take some time). > > Paolo > > On Tue, Jul 14, 2015 at 5:24 PM, German Samolyuk <[email protected]> > 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 > ni.ph.out >> >> >> with 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 >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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