Dear ASE Support Team,
I am reaching out with a few questions regarding the phonon and vibration calculations I have been running using ASE.
-
When executing a phonon calculation in the terminal, I have noticed that the output JSON files seem to contain force information. How can I access the frequency modes from these calculations? Are there specific output files or variables that store the frequency information, or should I use any particular commands to extract this data?
2.The frequencies in vib_summary.txt file (probably at Gamma) are the same from band structure frequency at Gamma point, as should be. As a new user, I could not uploaded, but from band structure it seems that my phonon calculations return only the modes at the Gamma point, rather than the frequencies along the entire path was defined from G-Z. Could you please clarify why this is happening? -
Is it possible to run a vibration calculation at a point other than the Gamma point?
here is my script:
N=1
ph = Phonons(Structure,calculator, supercell=(N, N, N), delta=0.01)
ph.run()
ph.read(acoustic=True)
path = Structure.cell.bandpath(‘GZ’,special_points={‘G’: (0, 0, 0), ‘Z’: (0.5, 0, 0)}, npoints=100)
bs = ph.get_band_structure(path)
Thank you for your time and support.
Farah