[Re:09] Regarding afm fcc-Fe convergance and higher total energy values compared to bcc fm-Fe

Posted on : November 25, 2018 (Sun) 01:05:34

by Hitoshi GOMI

Hello Qais Ali,

You have to understand the meaning of "rmt=1".

Basically, the user have to set the muffin-tin radii manually.
But, if the rmt value is too large and the conflicts occur, the AkaiKKR package automatically reduce the rmt values. Obviously, the "rmt=1" is always too large.

In your sample, the rmt values are reduced to 0.35355. This is printed in the output as follows.

type of site
type=Fe1 rmt= 0.35355 field= 0.000 lmxtyp= 2
component= 1 anclr= 26. conc= 1.0000

In this case, the muffin-tin spheres are touching with each other.
Therefore, this is the maximum value for the rmt.
You can edit the rmt values in your input to fix it.

Hitoshi GOMI