[Re:15] Regarding afm fcc-Fe convergance and higher total energy values compared to bcc fm-Fe

Posted on : January 17, 2019 (Thu) 00:37:08

by Qais Ali

Dear Hitoshi,

Thanks for your continuous support. I was calculating the rmt values for different c/a values according to the method you told. First I would like to ask about the difference between touching and optimized rmt values.
Secondly, in one of your comment you also mentioned that one needs to fix the "volume filling" of muffin tin sphere (in other words to calculate muffin tin radius for each c/a). I want to know that which value of volume filling (in % as written in output) is supposed to be correct in terms of reliability of energy values and their comparison ; the 100% or the one corresponding to touching rmt or the one corresponding to optimized rmt values?
Regards,
Qais