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=nata...@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: 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
6.3phG.out
Description: Binary data
7.1phG.out
Description: Binary data
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