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

[Antonio C. <cam...@fe...>]

Hello,

the error is generated by Quantum Espresso, not by phonopy, so the issue 
is not related to the use of phonopy. I suggest you to ask this question 
to the Quantum Espresso forum.

Regards

Antonio

On 15/12/2025 08:24, Amran Hossain wrote:
>
> 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 
> <http://scf.in> |
>
> Then I run the supercell SCFs with:
>
> |#!/bin/bash for i in {001..002}; do cat header.in <http://header.in> 
> supercell-$i.in > scf-$i.in mpirun -np 24 pw.x < scf-$i.in > 
> scf-$i.out done |
>
> 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
>
>
>
>
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-- 
_______________________________________________
doc. Antonio Cammarata, PhD in Physics
Associate Professor in Applied Physics
Advanced Materials Group
Department of Control Engineering -KN:G-204
Faculty of Electrical Engineering
Czech Technical University in Prague
Karlovo Náměstí, 13
121 35, Prague 2, Czech Republic
Phone: +420 224 35 5713
Fax:   +420 224 91 8646
ORCID: orcid.org/0000-0002-5691-0682
ResearcherID: A-4883-2014