# How to solve this Phonopy-related problem?

I have used the finite displacements method for phonon spectrum calculation, and when I typed the command to create force sets:

phonopy -f disp-{001..024}/vasprun.xml


But I have got this error:

        _
_ __ | |__   ___  _ __   ___   _ __  _   _
| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_|                            |_|    |___/
2.7.1

Python version 3.8.3
Spglib version 1.16.0

counter (file index): 1 2 3 4 5 6 7 Traceback (most recent call last):
File "/home/ouettar/.local/bin/phonopy", line 43, in <module>
main(**argparse_control)
File "/home/ouettar/.local/lib/python3.8/site-packages/phonopy/cui/phonopy_script.py", line 1553, in main
create_FORCE_SETS_from_settings(settings, symprec, log_level)
File "/home/ouettar/.local/lib/python3.8/site-packages/phonopy/cui/phonopy_script.py", line 438, in create_FORCE_SETS_from_settings
create_FORCE_SETS(
File "/home/ouettar/.local/lib/python3.8/site-packages/phonopy/cui/create_force_sets.py", line 115, in create_FORCE_SETS
force_sets = get_force_sets(interface_mode,
File "/home/ouettar/.local/lib/python3.8/site-packages/phonopy/interface/calculator.py", line 586, in get_force_sets
force_sets = parse_set_of_forces(num_atoms,
File "/home/ouettar/.local/lib/python3.8/site-packages/phonopy/interface/vasp.py", line 69, in parse_set_of_forces
File "/home/ouettar/.local/lib/python3.8/site-packages/phonopy/interface/vasp.py", line 501, in read_forces
return self._parse_expat_vasprun_xml()
File "/home/ouettar/.local/lib/python3.8/site-packages/phonopy/interface/vasp.py", line 597, in _parse_expat_vasprun_xml
return self._parse_by_expat(self._fileptr)
File "/home/ouettar/.local/lib/python3.8/site-packages/phonopy/interface/vasp.py", line 602, in _parse_by_expat
vasprun.parse()
File "/home/ouettar/.local/lib/python3.8/site-packages/phonopy/interface/vasp.py", line 712, in parse
self._p.ParseFile(self._fileptr)


Do you have any idea how to fix this error?

• just try this phonopy -f */vasprun.xml and update me. Dec 21, 2021 at 12:15
• Displacements were read from "phonopy_disp.yaml". Number of files to be read (25) don't match to the number of displacements (24) in phonopy_disp.yaml. FORCE_SETS could not be created. Dec 21, 2021 at 12:23
• looks like number of vasprun.xml is 25 whereas number of displacement in phonopy_disp.yml file 24. kindly check this consistency Dec 21, 2021 at 14:18
• Just letting you know that the phonopy chat room is now called "python-based matter modeling software". Dec 21, 2021 at 16:56
• @pranavkumar Do you have any other ideas? Jan 20 at 22:53

This is basic bash-script which will be quite useful, just start with scratch

phonopy -d --dim 2 2 2 --pa auto -c POSCAR

for m in ls POSCAR-0*
do
fol=echo $m|cut -d "-" -f 2 mkdir dis_$$fol cp POSCAR-$$fol dis_$$fol/POSCAR cp INCAR.phon dis_$$fol/INCAR cp POTCAR dis_$$fol/ cp KPOINTS.phon dis_$$fol/KPOINTS #cp run.pbs dis_$$fol/ cd dis_$$fol/ #run vasp cd .. done  save this as file1.sh and run as bash -i file1.sh For getting results in one shot list=$$(ls -d dis*) echo$${list} phonopy -f${list}/vasprun.xml
cat <<END >mesh.conf
DIM = 2 2 2
ATOM_NAME = Al
MP = 31 31 31
EIGENVECTORS = .true.
FORCE_CONSTANTS = Write
END
phonopy -t mesh.conf


save this again in as bash script and run it