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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

Displacements were read from "phonopy_disp.yaml".
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
    forces = vasprun.read_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?

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7
  • 1
    $\begingroup$ just try this phonopy -f */vasprun.xml and update me. $\endgroup$
    – Pranav kumar
    Dec 21, 2021 at 12:15
  • $\begingroup$ 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. $\endgroup$
    – Chi Kou
    Dec 21, 2021 at 12:23
  • 3
    $\begingroup$ looks like number of vasprun.xml is 25 whereas number of displacement in phonopy_disp.yml file 24. kindly check this consistency $\endgroup$
    – Pranav kumar
    Dec 21, 2021 at 14:18
  • 1
    $\begingroup$ Just letting you know that the phonopy chat room is now called "python-based matter modeling software". $\endgroup$
    – Nike Dattani
    Dec 21, 2021 at 16:56
  • 1
    $\begingroup$ @pranavkumar Do you have any other ideas? $\endgroup$
    – Nike Dattani
    Jan 20, 2022 at 22:53

1 Answer 1

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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

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