<html>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 > $name.scf.in << EOF<br /> &control<br /> calculation = 'scf'<br /> prefix = '$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 < GaN.scf.in > GaN.scf.out<br /><br /># phonon calculation on a (666) uniform grid of q-points<br />cat > $name.ph.in << 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 < $name.ph.in > $name.ph.out<br /><br /> </html>