Dear Dr.Jones,
Thank you very much for taking time to help, that does help much.
In my testing cases, I increased s and p in your original codes, and the resultant heat conductivity keeps decreasing. However, for my Si cases, the calculated heat conductivity increases with s and p (but not d). Both trends conflict with my ituition, since I’m anticipating a plateau (as indicated by you). In other words, it seems never converging in terms of s and p (or converges too slowly). Is there anything tricky in defining correlation or heat conductivity please?
Thanks again,
Best wishes,
Taishan