Hello all,
I am doing a phonon calculation for a phase using a 2x2x1 supercell (after geometry optimization of the structure). I am getting an error when computing the DOS and band structure after computing the force sets without any error. Here is the error.
" phonopy -p -s band.conf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 1.12.6-r32 Python version 2.7.12 Spglib version 1.10.3 Band structure mode Settings: Supercell: [2 2 1] Spacegroup: P6_3/mcm (193) Computing force constants... Encounter some problem in compute_permutation. Traceback (most recent call last): File "/usr/local/bin/phonopy", line 659, in computation_algorithm=settings.get_fc_computation_algorithm()) File "/usr/local/lib/python2.7/dist-packages/phonopy/api_phonopy.py", line 372, in produce_force_constants computation_algorithm=computation_algorithm) File "/usr/local/lib/python2.7/dist-packages/phonopy/api_phonopy.py", line 1299, in _run_force_constants_from_forces computation_algorithm=computation_algorithm) File "/usr/local/lib/python2.7/dist-packages/phonopy/harmonic/force_constants.py", line 87, in get_fc2 computation_algorithm=computation_algorithm) File "/usr/local/lib/python2.7/dist-packages/phonopy/harmonic/force_constants.py", line 704, in _get_force_constants_disps computation_algorithm=computation_algorithm) File "/usr/local/lib/python2.7/dist-packages/phonopy/harmonic/force_constants.py", line 261, in solve_force_constants symprec) File "/usr/local/lib/python2.7/dist-packages/phonopy/harmonic/force_constants.py", line 579, in _solve_force_constants_svd symprec) File "/usr/local/lib/python2.7/dist-packages/phonopy/harmonic/force_constants.py", line 275, in get_positions_sent_by_rot_inv symprec) File "/usr/local/lib/python2.7/dist-packages/phonopy/harmonic/force_constants.py", line 853, in _compute_permutation_for_rotation symprec) File "/usr/local/lib/python2.7/dist-packages/phonopy/harmonic/force_constants.py", line 889, in _compute_permutation_c permutation_error() File "/usr/local/lib/python2.7/dist-packages/phonopy/harmonic/force_constants.py", line 877, in permutation_error raise ValueError("Input forces are not enough to calculate force constants, " ValueError: Input forces are not enough to calculate force constants, or something wrong (e.g. crystal structure does not match)."
How to deal with this error?
Thank you.
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