Thread: Re: [Phonopy-users] Error in generating band structure
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From: Venkata R. K. v. <vep...@gm...> - 2013-11-01 10:48:15
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Dear All, I wanted to get phonon dispersion for a particular structure and it gave me the following error: 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 "../../phonopy-1.6.4/bin/phonopy", line 733, in <module> dynamical_matrix_decimals=settings.get_dm_decimals()) File "/home/vkishore/Downloads/phonopy-1.6.4/lib/python/phonopy/__init__.py", line 267, in set_post_process force_constants_decimals=force_constants_decimals) File "/home/vkishore/Downloads/phonopy-1.6.4/lib/python/phonopy/__init__.py", line 314, in set_force_constants_from_forces decimals=force_constants_decimals) File "/home/vkishore/Downloads/phonopy-1.6.4/lib/python/phonopy/harmonic/force_constants.py", line 56, in get_force_constants atom_list) File "/home/vkishore/Downloads/phonopy-1.6.4/lib/python/phonopy/harmonic/force_constants.py", line 132, in run_force_constants symmetry) File "/home/vkishore/Downloads/phonopy-1.6.4/lib/python/phonopy/harmonic/force_constants.py", line 181, in distribute_force_constants symprec) File "/home/vkishore/Downloads/phonopy-1.6.4/lib/python/phonopy/harmonic/force_constants.py", line 258, in get_atom_mapping_by_symmetry raise ValueError ValueError I want to remind that I use VASP as calculator and I have already generated FORCE_SETS. Any help is appreciated. -- With Regards, V. V. Ravi Kishore, Post Doctoral Fellow, Department of Physics, S.N. Bose National Centre for Basic Sciences, Sector-III, Block - JD, Salt Lake, Kolkata - 700 098* * |
From: Prasad M. <pra...@gm...> - 2013-11-01 11:44:29
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Dear Dr.Ravi Kishore, The error message seems like it expecting FORCE_CONSTANTS instead of FORCE_SETS Which tag are you using to create forces from vasprun.xml -f or --fc ? Cheers, Prasad -- ********************************** Prasad Matukumilli Research Scholar, Advanced Technology Development Centre, Indian Institute of Technology (IIT) Kharagpur - 721302, India ********************************** |