2025年2月26日 · When I execute the command: > > phonopy -p band.conf > > I receive the following error: > > Compiled with OpenMP support (max 256 threads). > Python version …

2017年9月9日 · Download phonopy for free. This is an implementation of post-process phonon analyzer, which calculates crystal phonon properties from input information calculated by …

Subject: [Phonopy-users] Negative frequency in phonon dispersion Hello, I am trying to calculate the phonon dispersion for UO2F2, which has a five atom rhombohedral primitive cell (space …

2015年10月20日 · fropho calculates phonon properties in crystal, which is based on Parlinski-Li-Kawazoe method. Information of forces acting on atoms when an atom is displaced is required …

HI, It is not possible. But you can get fc2.hdf5. In the case of phonopy example NaCl-VASPdfpt, % phonopy --dim="2 2 2" --readfc --writefc --writefc-format=hdf5 -c POSCAR-unitcell You will get …

2011年5月21日 · I may change the name or way to specify it. In the phonopy-0.9.3 release, I will fix it (0.9.3-pre means it's an experimental version). In phonopy, Sum rule is imposed just …

2017年1月16日 · Hi, 1: To work with phonopy, it is strongly recommended to relax the whole structure without selective dynamics. 2: If propplot is installed along with phonopy, you can …

2024年3月2日 · Phonopy: Upon the DFPT calculation is done, you should get the mode symmetries from the vasprun.xml file Phonopy. Firstly, generate a FORCE_CONSTANTS file …

2024年10月19日 · Hi, > how to change FORCE_SETS to force_constants.hdf5 format? Good question, but I don't know where I should start to answer.

Hello I met the non-zero acoustic mode problem at Γ point. Acoustic modes has the finite values, 0.2~4.6 THz not almost 0.