[Re:10] Regarding afm fcc-Fe convergance and higher total energy values compared to bcc fm-Fe

Posted on : December 05, 2018 (Wed) 22:35:31

by Qais Ali

Dear Hitoshi,

Thank you very much for providing helpful suggestions regarding "rmt" parameter. I am trying to optimize "rmt" value for different values of c/a and I have following query;

When c/a < 1:

For c/a = 0.6 and 0.72 I observe the optimized 'rmt' value is 0.29155 and 0.30806 respectively.

When c/a > or = 1:

For c/a = 1, 1.2 and 1.4 I observe the optimized rmt value is 0.35355.
So why does rmt value remains same for c/a equal or greater than 1 but it varies for c/a lower than 1. I would highly appreciate your comment about this.

Regards,
Qais