<html>Dear Paolo,<br /><br />No it is not the same problem.<br />In my case the other representations are well finished without any crash.<br />Only the q points for which the representations have been splitted between several images are missing their final dyn file.<br />Running ph.x with a restart solve the problem as it gathers the informations and create the missing dyn files in a few seconds.<br /><br />Regards,<br /><br />Antoine Jay<br /><br /><br />Le Lundi, Juin 29, 2020 17:19 CEST, Paolo Giannozzi <p.giannozzi@gmail.com> a écrit:<br /> <blockquote type="cite" cite="CAPMgbCvnGhNARLHNedC2VPnTTyQ6s=2A7RdkVQfcEPhMCB08yw@mail.gmail.com"><div dir="ltr"><div>Is it maybe the same problem mentioned here?</div><div> <a href="https://gitlab.com/QEF/q-e/-/issues/45">https://gitlab.com/QEF/q-e/-/issues/45</a></div><div>Paolo</div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jun 28, 2020 at 1:22 PM Antoine Jay <<a href="mailto:ajay@laas.fr">ajay@laas.fr</a>> wrote:</div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear developers,<br />I think there is a problem in the phonon code on several q points when it is used with multiple images:<br />sometimes, the last q point is separated between the images:<br /> Atomic displacements:<br /> There are 12 irreducible representations<br /> Representation 1 1 modes -A' To be done<br /> Representation 2 1 modes -A' To be done<br /> Representation 3 1 modes -A' To be done<br /> Representation 4 1 modes -A' Not done in this run<br /> Representation 5 1 modes -A' Not done in this run<br /> Representation 6 1 modes -A' Not done in this run<br /> Representation 7 1 modes -A'' Not done in this run<br /> Representation 8 1 modes -A'' Not done in this run<br /> Representation 9 1 modes -A'' Not done in this run<br /> Representation 10 1 modes -A'' Not done in this run<br /> Representation 11 1 modes -A'' Not done in this run<br /> Representation 12 1 modes -A'' Not done in this run<br /><br />The programm well stop when the 12 representations are done, but the informations are not gathered into the final dyn file. All the dyn files are present exept the one corresponding to this q point.<br /><br />Bellow a script that generate this error.<br /><br />Regards,<br /><br /><br />Antoine Jay<br />LAAS-CNRS<br /><br /><br /># how to run executables<br />PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x -ni 2 -nk 6"<br />PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x -nk 6"<br />name=GaN<br /><br /># self-consistent calculation<br /> cat > $<a target="_blank" href="http://name.scf.in">name.scf.in</a> << EOF<br /> &control<br /> calculation = 'scf'<br /> prefix = '$name',<br /> pseudo_dir = '$PSEUDO_DIR/',<br /> outdir = '$TMP_DIR/'<br /> /<br /> &system<br /> ibrav = 4,<br /> celldm(1) = 6.09308327<br /> celldm(3) = 1.62987734<br /> nat = 4,<br /> ntyp = 2,<br /> ecutwfc = 80.0,<br /> nbnd = 25<br /> /<br /> &electrons<br /> diagonalization = 'david'<br /> mixing_mode = 'plain'<br /> mixing_beta = 0.7<br /> conv_thr = 1.0d-11<br /> /<br />ATOMIC_SPECIES<br />N 14.0067 N.pbe-n-kjpaw_psl.1.0.0.UPF<br />Ga 69.723 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF<br />ATOMIC_POSITIONS (crystal)<br />Ga 0.0000000000 0.0000000000 0.0000000000 0 0 0<br />Ga 0.6666666667 0.3333333333 0.5000000000 0 0 0<br />N 0.0000000000 0.0000000000 0.3762844446 0 0 1<br />N 0.6666666667 0.3333333333 0.8762844446 0 0 1<br />K_POINTS {automatic}<br />12 12 12 0 0 0<br />EOF<br />$PW_COMMAND < <a target="_blank" href="http://GaN.scf.in">GaN.scf.in</a> > GaN.scf.out<br /><br /># phonon calculation on a (666) uniform grid of q-points<br />cat > $<a target="_blank" href="http://name.ph.in">name.ph.in</a> << EOF<br />phonons of $name<br /> &inputph<br /> tr2_ph = 1.0d-14,<br /> prefix = '$name',<br /> ldisp = .true.,<br /> nq1 = 6,<br /> nq2 = 6,<br /> nq3 = 6,<br /> amass(1) = 14.0067,<br /> amass(2) = 69.723,<br /> outdir = '$TMP_DIR/',<br /> fildyn = '$name.dyn',<br /> /<br />EOF<br />$PH_COMMAND < $<a target="_blank" href="http://name.ph.in">name.ph.in</a> > $name.ph.out<br /><br /> _______________________________________________<br />developers mailing list<br /><a target="_blank" href="mailto:developers@lists.quantum-espresso.org">developers@lists.quantum-espresso.org</a><br /><a rel="noreferrer" target="_blank" href="https://lists.quantum-espresso.org/mailman/listinfo/developers">https://lists.quantum-espresso.org/mailman/listinfo/developers</a></blockquote></div><br clear="all" /><br />--<div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br />Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br />Phone +39-0432-558216, fax +39-0432-558222<br /> </div></div></div></div></div></blockquote><br /><br /><br /> </html>