[Re:04] A bug with Rh?

Posted on : February 04, 2018 (Sun) 23:27:59

by Vitaliy

Thank you for reply. Yes, always delete pot file before starting new calculation with changed settings and I'm a happy AkaiKKR user since 2006! But back to the case : I have found a sweet spot with energy window - 1.6 Ry to got a quick convergence across a batch of concentrations of Rh atoms. It also depends on the parameters used for specx compilation.
Hope it will help somebody.