
Re: [Phonopy-users] YAML Parsing Error: "Supercell matrix (DIM or …
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 3.13.2 > Spglib version 2.5.0 > > > Supercell matrix (DIM or --dim) was not explicitly specified. > Switched on phonopy-yaml mode. > But parsing "band.conf" failed. > > My configuration ...
Re: [Phonopy-users] Negative frequency in phonon dispersion
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 group R-3m, #166). I am using a 2x2x2 supercell (40 atoms) and 8x8x8 kpoint grid to calculate the phonons using DFPT with Phonopy and VASP.
phonopy download | SourceForge.net
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 external codes, e.g., first-principles calculation code.
Re: [Phonopy-users] FORCE_CONSTANTS to FORCE_FC2/FORCE
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 force_constants.hdf5 (please use the latest phonopy). Maybe you like to specify --fc-symmetry option to symmetrize force constants.
Thread: [Phonopy-users] Acoustic Sum Rule | phonopy
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 summing force constants on atom indices along Cartesian axes and subtract the sums divided by number of atoms. However this breaks another symmetry of force constants.
Phonon calculations using DFPT - Matter Modeling Stack Exchange
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 with the following command: phonopy --fc vasprun.xml create a file named symm.conf and place the following in there: IRREPS = 0 0 0 1e-3 # This is the tolerance SHOW_IRREPS = .TRUE.
Comparing phonon dispersions generated with phonopy to those …
2023年10月29日 · phonopy-bandplot --gnuplot band.yaml I obtain a .plot file for comparison with a QE phonon dispersion. I noticed that I had to scale the phonopy q-vector axis a factor equal to the lattice paramter to match the two up. However, even doing this, I find that the phonopy dispersion abruptly ends before the final q-point segment has completed.
Re: [Phonopy-users] FORCE_SETS vs force_constants.hdf5
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.
Thread: [Phonopy-users] Phonon Eigenvector Question | phonopy
2018年3月8日 · Dear Prof. Togo and Phonopy Users, I may have a question about eigenvectors. As we know, Phonopy defines dynamical matrix like this (equation 1): [cid:f67f20d6-7971-45ab-8c24-dcb4fd6231ed] This is same as (equation 2) from Brüesch book: [cid:c86ed100-161f-4702-8f93-caf5acea3726] Another way to define dynamical matrix is (equation 3), where atomic …
Thread: [Phonopy-users] Dynamical matrix | phonopy - SourceForge
2010年8月18日 · Hi I'm new in phonopy. I was able to plot phonon dispersion curve. I was wondering is there any option or function to plot dynamical matrix?