[Re:01] Elastic constants

Posted on : December 16, 2021 (Thu) 22:10:23

by Hitoshi GOMI

Hello Ivan Lobzenko,

I am facing the same problem.
I have calculated the elastic constants for fcc Al, but the C44 deviates significantly from the literature value.
AkaiKKR use a spherically symmetric approximation (MT or ASA), so I guess it is not suitable for calculating the elastic constants.

I would also like to know if you find any way to make it work.

Hitoshi GOMI