I am attempting to reproduce phonon surface state calculations using the Wannier tools package. In the first step, I aim to obtain the phonon tight binding Hamiltonian from force constants or force sets by running the phonon_hr.py program. However, I encounter an error message stating: "cannot import name 'create_FORCE_SETS' from 'phonopy.interface' (.../python3.8/site-packages/phonopy/interface/init.py)".
Despite having successfully installed Phonopy, this error persists. Upon commenting out the line "from phonopy.interface import create_FORCE_SETS, read_crystal_structure" from the code, a new error arises: options, args = parser.parse_args() AttributeError: 'tuple' object has no attribute 'parse_args'.
I would greatly appreciate any insights or guidance on resolving these issues and successfully obtaining the phonon tight-binding Hamiltonian.
I also encountered the same problem. After some exploration, I partially solved the problem, so I posted it here to help those who may encounter the same problem later.
This problem is due to the inconsistency of phonopy versions. As described in the comments of the phonon_hr.py script, this script has been well tested under the phonopy=1.11.8 version. But phonopy is updated very quickly, so the original script is no longer compatible with the new version of phonopy. So the simple solution is to use conda to create an environment and install the 1.11.8 version of phonopy, so that the force constant file can be converted into a tight binding Hamiltonian.
I also encountered another problem related to this, which is also posted here. The old version of phonopy does not know how to automatically specify the PRIMITIVE_AXES function and needs to be specified manually. However, I tried to manually specify the PRIMITIVE_AXES parameter and it didn't work. Finally, I found that it was because this parameter in the old version was PRIMITIVE_AXIS.
- Badges
- Science topic
- Similar topics
- Chemistry