Calculating phenol IR with using phonopy-ir and Quantum Espresso about phonopy-spectroscopy HOT 3 CLOSED

Any suggestion on this will be highly appreciated!

from phonopy-spectroscopy.

Hi armin55fp,

I think the issue is that the atoms in your structure are in a different order to the atoms in the structure provided with the phenol example

The code assumes the charges in the BORN file are in the same order as the atoms in the structure/mesh.yaml file (as does Phonopy), so you're going to get very different IR activities if you combine your mesh.yaml with the example BORN file, even if the frequencies are very similar to the example.

There are two ways to correct this:

1. Run your QE optimisation and frequency calculation again using the phenol structure (POSCAR file) in the example as your starting model.

2. Obtain a BORN file for your structure using QE.

Best wishes,

Jonathan

P. S. I'm closing this issue as I don't think it's a problem with the code itself. If you need further support, please e-mail me directly at jonathan.skelton[at]manchester.ac.uk.

from phonopy-spectroscopy.

Hello Jonathan,

Thanks a lot for your comment. that was the issue, and after fixing the order of atoms it works well.

Best regards,

Armin

from phonopy-spectroscopy.