[Phonopy-users] QE–Phonopy supercell SCF crash (BAD TERMINATION)

[Amran H. <am...@gm...>]

Dear phonopy-users,

I am encountering an issue when running Phonopy with Quantum ESPRESSO
supercell SCF calculations.

I generate displacements using:

conda activate qe-phonon
phonopy --qe -d --dim="2 2 2" -c scf.in

Then I run the supercell SCFs with:

#!/bin/bashfor i in {001..002}; do
  cat header.in supercell-$i.in > scf-$i.in
  mpirun -np 24 pw.x < scf-$i.in > scf-$i.outdone

During the supercell SCF, the job stops with:
*“BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES.”*

My system has 64 GB RAM and a 32-thread CPU. The SCF input file is attached
below.

I would appreciate any guidance on possible causes (memory, k-points,
cutoffs, MPI settings, or input issues).

Best regards,
Amran
---------------------------------------------------------------------------------------------------------------------------------
&control
    calculation = 'scf'          ! type of calculation
    prefix = 'Phono'             ! prefix for output files
    pseudo_dir = '../pseudo/',   ! directory with pseudopotentials
    outdir = '../gr/'           ! directory for temporary files
    tstress = .true.
    tprnfor = .true.

/


&system
  ibrav = 0
  nat = 16
  ntyp = 2
  ecutwfc = 60.0
  ecutxo = 480
  occupations = 'smearing'
  smearing = 'mp'
  degauss = 0.001
/

&electrons
  conv_thr = 1.0d-8
  mixing_beta = 0.5
/
CELL_PARAMETERS {angstrom}
  9.234  0.0    0.0
  0.0    9.234  0.0
  0.0    0.0    9.234
ATOMIC_SPECIES
x    102.90550  x.pbe-spn-kjpaw_psl.1.0.0.UPF
y    121.76000  y.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
x  0.2507396484  0.2507396484  0.2507396484
x  0.7522189451  0.7522189451  0.2507396484
x  0.2507396484  0.7522189451  0.7522189451
x  0.7522189451  0.2507396484  0.7522189451

y  0.0000000000  0.8479968980  0.6621296788
y  0.0000000000  0.8479968980  0.3408289147
y  0.0000000000  0.1549616955  0.6621296788
y  0.0000000000  0.1549616955  0.3408289147

y  0.3408289147  0.0000000000  0.1549616955
y  0.6621296788  0.0000000000  0.8479968980
y  0.6621296788  0.0000000000  0.1549616955
y  0.3408289147  0.0000000000  0.8479968980

y  0.1549616955  0.3408289147  0.0000000000
y  0.8479968980  0.6621296788  0.0000000000
y  0.1549616955  0.6621296788  0.0000000000
y  0.8479968980  0.3408289147  0.0000000000

K_POINTS {automatic}
7 7 7 1 1 1