[QE-users] Very strange issue with ph.x in QE 7.1 which appeared OK in QE 6.3

[Holzwarth, Natalie]

Dear Quantum Espresso Forum,

I have been using ph.x from QE 7.1 for quite a few low-symmetry materials
but for several simple fcc crystals, the program
fails to diagonalize the first non-gamma point phonon matrix (see 7.1G.out)
file.   However I ran the same program with QE 6.3
which diagonalizes all of the phonon modes of NaCl.  In this test,   I am
using pseudos from SSSP.    The input file is pasted below
and the two output files from ph.x are hopefully attached.     Has anyone
else seen this issue?.
Thanks very much for any advice about this, Natalie

input file for vc-relax and phonon calculation:
------------------------------------------------------------
cat runQE.slurm
#!/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=96gb
#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 = "vc-relax",
  pseudo_dir  =
'/deac/phy/natalieGrp/natalie/wfurc9/EL7/QE/Downloadedpseudos'
  verbosity   = "high",
  outdir      = "$TMPDIR/",
  prefix      = 'PSI',
  restart_mode = 'from_scratch',
  nstep = 300,
  dt = 20,
  forc_conv_thr = 1.0D-5,
  etot_conv_thr = 1.0D-6,
  tstress = .true.,
  tprnfor = .true.,
/
&SYSTEM
ibrav       =  2,
celldm(1)   = 10.6,
nat         = 2,
ntyp        = 2,
nosym       =.FALSE.,
use_all_frac = .TRUE.,
ecutwfc     = 81.d0,
/
&ELECTRONS
  conv_thr    = 1.D-7,
  electron_maxstep = 200,
/
&IONS
/
&CELL
  cell_dynamics='bfgs',
  wmass = 1.00,
  press = 0.0,
/
ATOMIC_SPECIES
 Na  22.989769   Na_ONCV_PBEsol-1.0.upf
 Cl  35.45   Cl.pbesol-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
 Na      0.0   0.0    0.0
 Cl      0.5   0.50    0.50

K_POINTS AUTOMATIC
 8 8 8 0 0 0
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=1,
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221025/da3ae704/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 6.3phG.out
Type: application/octet-stream
Size: 20322 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221025/da3ae704/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 7.1phG.out
Type: application/octet-stream
Size: 22899 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221025/da3ae704/attachment-0001.obj>