Kliff+Alamode

Dear Developer,

I apologize for the disturbance. Recently, I have been trying to calculate thermal conductivity using KIM models and Alamode, but the calculation failed. The computation keeps running, but the actual output is not being updated. I have uploaded the relevant files in a compressed package.

In my troubleshooting efforts, I have tried to call the KIM model separately, and it was successful. Similarly, Alamode can also be called successfully on its own. May I ask if GULP can call Kliff and Alamode simultaneously to calculate thermal conductivity? Are there any relevant documents or tutorials available?

Thank you very much for your time and assistance.

Warm regards,
LiMa
kliff-alamode.zip (207.3 KB)

Dear LiMa
I just took your input with Alamode 1.4.2 and the latest version of OpenKIM & ran it on my Mac. Everything was fine in terms of running and the job completed in 81 seconds on a single core. So it looks like any issue is local to your machine/installation, which makes it hard to comment on without access to your computer. This said, I wouldn’t look at the results of your calculation since the model you’re using doesn’t seem to describe the system very well. You should notice from your output that the elastic constants are crazy and unstable, while the phonon spectrum has 45 imaginary modes. I’d recommend fixing these issues before worrying about the thermal conductivity. :slight_smile:
Regards,
Julian

Dear julian
Thank you very much for your assistance. After running the program, there were no error messages, but the calculation results did not appear. I have checked the computer’s memory and confirmed that it is sufficient, yet I am still unable to pinpoint the exact cause of the issue. To resolve this, could you please provide me with detailed installation instructions for alamode, gulp, and kliff? This way, I can attempt to follow your method. I greatly appreciate your help. :slightly_smiling_face:
Regards,
LiMa