[Re:08] Regarding afm fcc-Fe convergance and higher total energy values compared to bcc fm-Fe

Posted on : November 24, 2018 (Sat) 23:28:02

by Qais Ali

Dear Hitoshi GOMI,
Thank you for providing your valuable suggestions. I have checked the output by using the fractional coordinates and I observed the same results for atomic positions and hence the energy values as you mentioned in the last reply. Ofcourse it is making calculations more convinient.

However, how may I fix the "volume filling" of the muffin-tin sphere or how to calculate the muffin-tin radius for each c/a ? Can you please elaborate the procedure a little bit? As far as I know we specify the muffin-tin sphere radius under the "rmt" parameter and for my calculations at different c/a ratios I kept rmt=1 in all cases.

Regards,
Qais