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
slurm run file for Li4Al3B4O12Cl at (q=[0.25 0.25 0.25] in crystal coordinates) #!/bin/tcsh # #SBATCH --nodes=1 #SBATCH --ntasks-per-node=32 #SBATCH --cpus-per-task=1 #SBATCH --account="natalieGrp" #SBATCH --output="JOB-%j.o" #SBATCH --error="JOB-%j.e" #SBATCH --mail-user=nata...@wfu.edu #SBATCH --mail-type=BEGIN,END,FAIL #SBATCH --time=0-300:00:00 #SBATCH --mem=180gb #SBATCH --partition=large umask 002 # Note: SLURM has no batch input for cputime, excluding. # # echo 'hostname' `/bin/hostname` echo 'job directory' `pwd` # setenv TMPDIR /scratch/$SLURM_JOBID echo 'Reset TMPDIR for this job to ' $TMPDIR module load apps/quantum-espresso/7.1 set PW=pw.x set PH=ph.x #NOTE:SLURM defaults to running jobs in the directory where submitted; #NOTE:Consider --workdir directive instead; and check functionality! cd ${SLURM_SUBMIT_DIR} cat > PSI.in << EOF &CONTROL calculation = "scf", pseudo_dir = '/deac/natalieGrp/natalie/wfurc9/EL6/rc9/PAWatoms/poscorenhatPBESOL' verbosity = "high", outdir = "$TMPDIR/", prefix = 'PSI', restart_mode = 'from_scratch', nstep = 300, dt = 20, forc_conv_thr = 1.0D-4, etot_conv_thr = 1.0D-5, tstress = .true., tprnfor = .true., / &SYSTEM ibrav = 5, celldm(1) = 17.2280506783752d0, celldm(4) = 0.480660396853808d0, nat = 48, ntyp = 5, nosym =.FALSE., use_all_frac = .TRUE., ecutwfc = 81.d0, / &ELECTRONS conv_thr = 1.D-8, electron_maxstep = 200, / &IONS / &CELL cell_dynamics='bfgs', wmass = 1.00, press = 0.0, / ATOMIC_SPECIES Li 6.941 Li.GGA-PBESOL-paw.UPF Al 26.982 Al.GGA-PBESOL-paw.UPF B 10.811 B.GGA-PBESOL-paw.UPF O 15.9994 O.GGA-PBESOL-paw.UPF Cl 35.453 Cl.GGA-PBESOL-paw.UPF ATOMIC_POSITIONS (crystal) Li 0.9625200000 0.9626400000 0.4830900000 Li 0.4830900000 0.9625200000 0.9626400000 Li 0.9626400000 0.4830900000 0.9625200000 Li 0.9830900000 0.4626400000 0.4625200000 Li 0.4625200000 0.9830900000 0.4626400000 Li 0.4626400000 0.4625200000 0.9830900000 Li 0.3536800000 0.3536800000 0.3536800000 Li 0.8536800000 0.8536800000 0.8536800000 Al 0.2232900000 0.2258800000 0.7346100000 Al 0.7346100000 0.2232900000 0.2258800000 Al 0.2258800000 0.7346100000 0.2232900000 Al 0.2346100000 0.7258800000 0.7232900000 Al 0.7232900000 0.2346100000 0.7258800000 Al 0.7258800000 0.7232900000 0.2346100000 B 0.5858100000 0.5858100000 0.5858100000 B 0.0858100000 0.0858100000 0.0858100000 B 0.5807900000 0.5802300000 0.1618100000 B 0.1618100000 0.5807900000 0.5802300000 B 0.5802300000 0.1618100000 0.5807900000 B 0.6618100000 0.0802300000 0.0807900000 B 0.0807900000 0.6618100000 0.0802300000 B 0.0802300000 0.0807900000 0.6618100000 O 0.4432400000 0.5719300000 0.7387700000 O 0.7387700000 0.4432400000 0.5719300000 O 0.5719300000 0.7387700000 0.4432400000 O 0.2387700000 0.0719300000 0.9432400000 O 0.9432400000 0.2387700000 0.0719300000 O 0.0719300000 0.9432400000 0.2387700000 O 0.4419000000 0.7351200000 0.1582400000 O 0.1582400000 0.4419000000 0.7351200000 O 0.7351200000 0.1582400000 0.4419000000 O 0.6582400000 0.2351200000 0.9419000000 O 0.9419000000 0.6582400000 0.2351200000 O 0.2351200000 0.9419000000 0.6582400000 O 0.1627400000 0.7365300000 0.5676300000 O 0.5676300000 0.1627400000 0.7365300000 O 0.7365300000 0.5676300000 0.1627400000 O 0.0676300000 0.2365300000 0.6627400000 O 0.6627400000 0.0676300000 0.2365300000 O 0.2365300000 0.6627400000 0.0676300000 O 0.6775400000 0.9297100000 0.0620400000 O 0.0620400000 0.6775400000 0.9297100000 O 0.9297100000 0.0620400000 0.6775400000 O 0.5620400000 0.4297100000 0.1775400000 O 0.1775400000 0.5620400000 0.4297100000 O 0.4297100000 0.1775400000 0.5620400000 Cl 0.2500000000 0.2500000000 0.2500000000 Cl 0.7500000000 0.7500000000 0.7500000000 K_POINTS AUTOMATIC 8 8 8 1 1 1 EOF mpirun $PW -in PSI.in > PSI.out cat > PSI.phG.in << EOF phonons &inputph outdir = '$TMPDIR', prefix = 'PSI', epsil = .true., ldisp = .true., fildyn = 'dyn.G', tr2_ph = 1.0d-14, start_q=8, last_q=8, nq1 = 4, nq2 =4, nq3 = 4, / EOF mpirun $PH -in PSI.phG.in > PSI.phG.out ls -Flag $TMPDIR ' 'rm' -r $TMPDIR /usr/local/bin/slurm_mem_report -v N. A. W. Holzwarth email: nata...@wfu.edu Department of Physics web: http://www.wfu.edu/~natalie Wake Forest University phone: 1-336-758-5510 Winston-Salem, NC 27109 USA office: Rm. 300 Olin Physical Lab
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