[QE-users] Strange error for one q-point in ph.x in subroutine set_irr_sym.f90
Holzwarth, Natalie
natalie at wfu.edu
Tue Nov 15 17:02:42 CET 2022
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=natalie at 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:
natalie at 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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