[Re:03] no convergence in Transition metal binary alloy with large volume

Posted on : June 12, 2018 (Tue) 23:31:21

by Administrator

Dear Taewon,

no problem.
However, if you want to compare the energy with other calculations for very different volumes, you have to take care of the atomic sphere (or muffin-tin) radii etc. so that all these calculations are compatible to each other.

Best regards,

KKR Administrator