Re: [Phonopy-users] Github installation issues
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Re: [Phonopy-users] Github installation issues
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From: Atsushi T. <atz...@gm...> - 2022-01-20 22:43:54
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Hi, Your supercell matrix for fc2 is inconsistent to FORCES_FC2. Togo On Fri, Jan 21, 2022 at 4:34 AM Sabrina Li <sab...@gm...> wrote: > > Hi Dr. Togo, > > Thank you for responding so quickly. > I have included a google folder of the files I was using with > phono3py symm.conf 2>symm.err >symm.out > > https://drive.google.com/drive/folders/1RHYc-Jz9FYAf7wl_fmcmIM7iuOcxVAG0?usp=sharing > > Warmly, > Sabrina > > > On Mon, Jan 17, 2022 at 3:08 PM Atsushi Togo <atz...@gm...> wrote: >> >> Hi, >> >> With a directory contains a POSCAR and symm.conf, I got the following >> and could not reproduce your problem. Probably you have more files, >> and the latest develop branch may break backward compatibility, but I >> can not see it. >> >> % phono3py symm.conf >> _ _____ >> _ __ | |__ ___ _ __ ___|___ / _ __ _ _ >> | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | >> | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | >> | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | >> |_| |_| |___/ >> 2.1.0 >> >> Python version 3.9.6 >> Spglib version 1.16.2 >> ----------------------------- General settings ----------------------------- >> Run mode: None >> HDF5 data compression filter: gzip >> Crystal structure was read from "POSCAR". >> Supercell (dim): [2 2 2] >> Phonon supercell (dim-fc2): [3 3 3] >> Spacegroup: P6_3mc (186) >> Use -v option to watch primitive cell, unit cell, and supercell structures. >> ----------------------------- Force constants ------------------------------ >> Imposing translational and index exchange symmetry to fc2: True >> Imposing translational and index exchange symmetry to fc3: True >> >> "disp_fc3.yaml" was not found. >> ___ _ __ _ __ ___ _ __ >> / _ \ '__| '__/ _ \| '__| >> | __/ | | | | (_) | | >> \___|_| |_| \___/|_| >> >> On Tue, Jan 18, 2022 at 4:07 AM Sabrina Li <sab...@gm...> wrote: >> > >> > Hello, >> > >> > I am installing phonopy and phono3py from the phonopy github using git clone, then pip installing. I am doing this because I want to edit the phono3py code to output the phonon-phonon interaction strengths/third order force constants in reciprocal space. However, when I am testing the installations from github (without editing any of the code), I run into this key error when I execute the following: >> > >> > phono3py symm.conf 2>symm.err >symm.out >> > >> > >> > Where the file symm.conf is : >> > >> > DIM = 2 2 2 >> > >> > DIM_FC2 = 3 3 3 >> > >> > CELL_FILENAME = POSCAR >> > >> > FC_SYMMETRY = .TRUE. >> > >> > >> > >> > The resulting error is: >> > >> > Traceback (most recent call last): >> > >> > File "/global/homes/s/sjl4747/.conda/envs/phonopygitoriginal/bin/phono3py", line 45, in <module> >> > >> > main(**argparse_control) >> > >> > File "/global/homes/s/sjl4747/.conda/envs/phonopygitoriginal/lib/python3.10/site-packages/phono3py/cui/phono3py_script.py", line 1195, in main >> > >> > store_force_constants( >> > >> > File "/global/homes/s/sjl4747/.conda/envs/phonopygitoriginal/lib/python3.10/site-packages/phono3py/cui/phono3py_script.py", line 757, in store_force_constants >> > >> > create_phono3py_force_constants( >> > >> > File "/global/homes/s/sjl4747/.conda/envs/phonopygitoriginal/lib/python3.10/site-packages/phono3py/cui/create_force_constants.py", line 164, in create_phono3py_force_constants >> > >> > _create_phono3py_phonon_fc2( >> > >> > File "/global/homes/s/sjl4747/.conda/envs/phonopygitoriginal/lib/python3.10/site-packages/phono3py/cui/create_force_constants.py", line 526, in _create_phono3py_phonon_fc2 >> > >> > phono3py.produce_fc2( >> > >> > File "/global/homes/s/sjl4747/.conda/envs/phonopygitoriginal/lib/python3.10/site-packages/phono3py/api_phono3py.py", line 1777, in produce_fc2 >> > >> > self._fc2 = get_phonopy_fc2( >> > >> > File "/global/homes/s/sjl4747/.conda/envs/phonopygitoriginal/lib/python3.10/site-packages/phonopy/harmonic/force_constants.py", line 92, in get_fc2 >> > >> > atom_list_done = _get_force_constants_disps( >> > >> > File "/global/homes/s/sjl4747/.conda/envs/phonopygitoriginal/lib/python3.10/site-packages/phonopy/harmonic/force_constants.py", line 702, in _get_force_constants_disps >> > >> > sets_of_forces.append(x["forces"]) >> > >> > KeyError: 'forces' >> > >> > >> > I had installed phonopy and phono3py from Git during the second week of Jan, 2022, so the versions are: >> > >> > phonopy-2.12.0 >> > >> > phono3py-2.1.0 >> > >> > >> > This command works when I install phonopy and phono3py using conda forge. >> > -- >> > >> > Sabrina J. Li >> > >> > _______________________________________________ >> > Phonopy-users mailing list >> > Pho...@li... >> > https://lists.sourceforge.net/lists/listinfo/phonopy-users >> >> >> >> -- >> Atsushi Togo >> >> >> _______________________________________________ >> Phonopy-users mailing list >> Pho...@li... >> https://lists.sourceforge.net/lists/listinfo/phonopy-users > > > > -- > > Sabrina J. Li > > _______________________________________________ > Phonopy-users mailing list > Pho...@li... > https://lists.sourceforge.net/lists/listinfo/phonopy-users -- Atsushi Togo |
