[Phonopy-users] Post processing error

[Nenian C. <nc...@dr...>]

Hello,

I preformed a frozen phonon calculation in vasp using phonopy inputs for a 2x1x1 supercell. The VASP scf calculations converged normally, and phonpy creates the FORCE_SETS file, however when I try to construct the bands I get the following error. 


Band structure mode
Settings:
 Force constants: write
 Force constants symmetrization: 30 times
 Supercell: [2 1 1]
Spacegroup: Fm-3m (225)
Calculating force constants...
Input forces are not enough to calculate force constants,
or something wrong (e.g. crystal structure does not match).
Traceback (most recent call last):
 File "/home/nenian/software/phonopy-1.6.4/scripts/phonopy", line 728, in <module>
 dynamical_matrix_decimals=settings.get_dm_decimals())
 File "/home/nenian/software/phonopy-1.6.4/lib/python/phonopy/__init__.py", line 262, in set_post_process
 force_constants_decimals=force_constants_decimals)
 File "/home/nenian/software/phonopy-1.6.4/lib/python/phonopy/__init__.py", line 314, in set_force_constants_from_forces
 decimals=force_constants_decimals)
 File "/home/nenian/software/phonopy-1.6.4/lib/python/phonopy/harmonic/force_constants.py", line 51, in get_force_constants
 range(supercell.get_number_of_atoms()))
 File "/home/nenian/software/phonopy-1.6.4/lib/python/phonopy/harmonic/force_constants.py", line 132, in run_force_constants
 symmetry)
 File "/home/nenian/software/phonopy-1.6.4/lib/python/phonopy/harmonic/force_constants.py", line 180, in distribute_force_constants
 symprec)
 File "/home/nenian/software/phonopy-1.6.4/lib/python/phonopy/harmonic/force_constants.py", line 257, in get_atom_mapping_by_symmetry
 raise ValueError
ValueError



Can you please help.


Thanks