<div dir="ltr"><div class="gmail_default" style="font-size:small">I have been using ph.x very happily for a variety of rhombohedral crystals with R3c symmetry  In only one case, one q point (q=[0.25 0.25  0.25] in crystal coordinates) ends with an error    " Error in routine set_irr_sym_new (722):       wrong representation. "    The error occurs when I use ibrav=5 and give celldm(1) and celldm(4)   or when I use ibrav 0 and enter the cell parameters explicitly and the pw.x step correctly recognizes the 6 symmetry elements.      The error occurs in the compound Li4Al3B4O12Cl but does not occur for Li4B7O12Cl and Li6Al3B4O13Cl which have the same symmetry.   The error also does not seem to occur when I ask abinit to evaluate the phonons for Li4Al3B4O12Cl at the same q point.   I expect that this issue may be hard to trace, but in case it is something of interest to other users or developers,   the input file of the offending case is pasted below and I will be happy to provide additional information if useful.   Thanks kindly,  Natalie</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">slurm run file for Li4Al3B4O12Cl at  (q=[0.25 0.25  0.25] in crystal coordinates)</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">#!/bin/tcsh<br>#<br>#SBATCH --nodes=1<br>#SBATCH --ntasks-per-node=32<br>#SBATCH --cpus-per-task=1<br>#SBATCH --account="natalieGrp"<br>#SBATCH --output="JOB-%j.o"<br>#SBATCH --error="JOB-%j.e"<br>#SBATCH --mail-user=<a href="mailto:natalie@wfu.edu">natalie@wfu.edu</a><br>#SBATCH --mail-type=BEGIN,END,FAIL<br>#SBATCH --time=0-300:00:00<br>#SBATCH --mem=180gb<br>#SBATCH --partition=large<br>umask 002<br># Note: SLURM has no batch input for cputime, excluding.<br>#<br>#<br>echo 'hostname' `/bin/hostname`<br>echo 'job directory' `pwd`<br>#<br>setenv TMPDIR /scratch/$SLURM_JOBID<br>echo 'Reset TMPDIR for this job to ' $TMPDIR<br><br>module load apps/quantum-espresso/7.1<br>set PW=pw.x<br>set PH=ph.x<br><br><br>#NOTE:SLURM defaults to running jobs in the directory where submitted;<br>#NOTE:Consider --workdir directive instead; and check functionality!<br>cd ${SLURM_SUBMIT_DIR}<br><br>cat > PSI.in << EOF<br>&CONTROL<br>  calculation = "scf",<br>  pseudo_dir  = '/deac/natalieGrp/natalie/wfurc9/EL6/rc9/PAWatoms/poscorenhatPBESOL'<br>  verbosity   = "high",<br>  outdir      = "$TMPDIR/",<br>  prefix      = 'PSI',<br>  restart_mode = 'from_scratch',<br>  nstep = 300,<br>  dt = 20,<br>  forc_conv_thr = 1.0D-4,<br>  etot_conv_thr = 1.0D-5,<br>  tstress = .true.,<br>  tprnfor = .true.,<br>/<br>&SYSTEM<br>  ibrav       =  5,<br>    celldm(1)   = 17.2280506783752d0,<br>    celldm(4) =  0.480660396853808d0,<br>  nat         = 48,<br>  ntyp        = 5,<br>  nosym       =.FALSE.,<br>  use_all_frac = .TRUE.,<br>  ecutwfc     = 81.d0,<br>/<br>&ELECTRONS<br>  conv_thr    = 1.D-8,<br>  electron_maxstep = 200,<br>/<br>&IONS<br>/<br>&CELL<br>  cell_dynamics='bfgs',<br>  wmass = 1.00,<br>  press = 0.0,<br>/<br>ATOMIC_SPECIES<br>Li  6.941       Li.GGA-PBESOL-paw.UPF<br>Al  26.982      Al.GGA-PBESOL-paw.UPF<br>B   10.811      B.GGA-PBESOL-paw.UPF<br>O   15.9994     O.GGA-PBESOL-paw.UPF<br>Cl  35.453      Cl.GGA-PBESOL-paw.UPF<br><br>ATOMIC_POSITIONS (crystal)<br>Li            0.9625200000        0.9626400000        0.4830900000<br>Li            0.4830900000        0.9625200000        0.9626400000<br>Li            0.9626400000        0.4830900000        0.9625200000<br>Li            0.9830900000        0.4626400000        0.4625200000<br>Li            0.4625200000        0.9830900000        0.4626400000<br>Li            0.4626400000        0.4625200000        0.9830900000<br>Li            0.3536800000        0.3536800000        0.3536800000<br>Li            0.8536800000        0.8536800000        0.8536800000<br>Al            0.2232900000        0.2258800000        0.7346100000<br>Al            0.7346100000        0.2232900000        0.2258800000<br>Al            0.2258800000        0.7346100000        0.2232900000<br>Al            0.2346100000        0.7258800000        0.7232900000<br>Al            0.7232900000        0.2346100000        0.7258800000<br>Al            0.7258800000        0.7232900000        0.2346100000<br>B             0.5858100000        0.5858100000        0.5858100000<br>B             0.0858100000        0.0858100000        0.0858100000<br>B             0.5807900000        0.5802300000        0.1618100000<br>B             0.1618100000        0.5807900000        0.5802300000<br>B             0.5802300000        0.1618100000        0.5807900000<br>B             0.6618100000        0.0802300000        0.0807900000<br>B             0.0807900000        0.6618100000        0.0802300000<br>B             0.0802300000        0.0807900000        0.6618100000<br>O             0.4432400000        0.5719300000        0.7387700000<br>O             0.7387700000        0.4432400000        0.5719300000<br>O             0.5719300000        0.7387700000        0.4432400000<br>O             0.2387700000        0.0719300000        0.9432400000<br>O             0.9432400000        0.2387700000        0.0719300000<br>O             0.0719300000        0.9432400000        0.2387700000<br>O             0.4419000000        0.7351200000        0.1582400000<br>O             0.1582400000        0.4419000000        0.7351200000<br>O             0.7351200000        0.1582400000        0.4419000000<br>O             0.6582400000        0.2351200000        0.9419000000<br>O             0.9419000000        0.6582400000        0.2351200000<br>O             0.2351200000        0.9419000000        0.6582400000<br>O             0.1627400000        0.7365300000        0.5676300000<br>O             0.5676300000        0.1627400000        0.7365300000<br>O             0.7365300000        0.5676300000        0.1627400000<br>O             0.0676300000        0.2365300000        0.6627400000<br>O             0.6627400000        0.0676300000        0.2365300000<br>O             0.2365300000        0.6627400000        0.0676300000<br>O             0.6775400000        0.9297100000        0.0620400000<br>O             0.0620400000        0.6775400000        0.9297100000<br>O             0.9297100000        0.0620400000        0.6775400000<br>O             0.5620400000        0.4297100000        0.1775400000<br>O             0.1775400000        0.5620400000        0.4297100000<br>O             0.4297100000        0.1775400000        0.5620400000<br>Cl            0.2500000000        0.2500000000        0.2500000000<br>Cl            0.7500000000        0.7500000000        0.7500000000<br><br><br>K_POINTS AUTOMATIC<br>8 8 8 1 1 1<br>EOF<br><br>mpirun $PW  -in   PSI.in  > PSI.out<br><br>cat > <a href="http://PSI.phG.in">PSI.phG.in</a> << EOF<br>phonons<br><br>&inputph<br>outdir = '$TMPDIR',<br>prefix = 'PSI',<br>epsil = .true.,<br>ldisp = .true.,<br>fildyn = 'dyn.G',<br>tr2_ph = 1.0d-14,<br>start_q=8,<br>last_q=8,<br>nq1 = 4,<br>nq2 =4,<br>nq3 = 4,<br>/<br><br>EOF<br>mpirun $PH -in <a href="http://PSI.phG.in">PSI.phG.in</a> > PSI.phG.out<br><br><br><br><br><br>ls -Flag $TMPDIR<br>'<br>'rm' -r $TMPDIR<br><br>/usr/local/bin/slurm_mem_report -v<br></div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small"><br></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature">N. A. W. Holzwarth                                       email: <a href="mailto:natalie@wfu.edu" target="_blank">natalie@wfu.edu</a><div>Department of Physics                                  web: <a href="http://www.wfu.edu/~natalie" target="_blank">http://www.wfu.edu/~natalie</a></div><div>Wake Forest University                                 phone: 1-336-758-5510 </div><div>Winston-Salem, NC 27109 USA                     office: Rm. 300 Olin Physical Lab</div></div></div></div>