[Re:16] Regarding afm fcc-Fe convergance and higher total energy values compared to bcc fm-Fe

Posted on : January 17, 2019 (Thu) 01:57:38

by Hitoshi GOMI

Hello Qais,

Answer to the first question.

According to the Oxford English dictionary, "optimize" means:
"Make the best or most effective use of (a situation or resource)"
https://en.oxforddictionaries.com/definition/optimize

I simply mean that the touching value is not always the best.

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Answer to the second question.

You have to FIX the percentage of the volume filling.
FIX means that you have to use the same percentage of the volume filling throughout a series of your calculations.

Note that the muffin-tin sphere cannot overlap with each other, so that 100 % is impossible.

Note also that the touching value changes with c/a, so that the touching value is not good for this purpose.

Hitoshi GOMI