The calculation is interrupted when dynaphopy generates high temperature phonon dispersion

[cora0128]

Hello, I'm sorry to bother you. When I used dynaphopy to draw the high temperature phonon dispersion diagram, no error was reported.But the calculation breaks and returns to the interactive page where the drawing was made without graph generation, which has happened for many times.I have also re-downloaded matplotlib, but it still doesn't work. I would like to ask you about the problem.

[abelcarreras]

Hi @cora0128, sorry I don't quite understand the issue. What do you mean by returns to the "interactive page"? What do you mean by "made without graph generation"? Are you using the interactive interface? Which command are you using?

thanks,

[cora0128]

Sorry,I didn't express it clearly. I use the command "dynaphopy input_si XDATCAR -i" and then select "Renormalized phonon dispersion and Harmonic and renormalized phonon dispersion relations", and it starts running, and it's stuck. Wait for dozens of seconds and automatically return to selecting page "Harmonic and renormalized phonon dispersion relations", no image generated.

[abelcarreras]

I see, several things to try:

1. Have you try to plot harmonic data in interactive mode? (e.g. 1- Harmonic calculations).
2. Does matplotlib work for other python scripts? (you can create a simple python script that plots something using matplotlib)
3. Does dynaphopy work outside interactive mode? You can try to save the force constants in a file using:
   dynaphopy input_si XDATCAR -sfc FORCE_CONSTANTS

[cora0128]

Thank you for your reply. I tried the first method. I used "Harmonic calculations" and then "Plot phonon dispersion relations", but no image was generated. Then I went on to write a python script for matplotlib to draw, which is normal to use. Finally, I tried to use the command "dynaphopy input_si XDATCAR-sfc FORCE_CONSTANTS" to output normally. Can I use this output "force constants" to draw high temperature phonon spectrum with phonopy?

[abelcarreras]

Yes you can use the renormalized force constants in phonopy. You need to use the option --readfc if I remember correctly.

It is weird that you don't get any plot with dynaphopy. Can you tell me which version of python/numpy/matplotlib you are using? Then I can test if this is an issue with some recent version of these libraries.

Thank you

[cora0128]

On the right side of the image below is a graph I drew with phonopy by renormalized the force constant file. I think it's a data processing problem, so it's going to be different, and I want to know where dynaphopy's drawing script is, and see how it handles the data. I'm using Python 3.11.3, numpy 1.24.3 and matplotlib 3.10.1.
Thank you very much for your patient answer.

[abelcarreras]

Are both for silicon? If that is the case I feel that it is just didn't you define the primitive axes (https://phonopy.github.io/phonopy/setting-tags.html#primitive-axes).
For silicon they should be: 0 1/2 1/2 1/2 0 1/2 1/2 1/2 0

[cora0128]

Thank you for pointing out the problem. Now the drawing is the same as the example drawing. Although my dynaphopy can not produce pictures, but still can generate the renormalation force constant file, but need to process the data a little troublesome. If you have time to solve the problem, please don't forget to let me know. Thank you for your kind help.