[Re:03] How to decide ewidth, edelt, and bzqlty

Posted on : April 22, 2017 (Sat) 01:11:15

by 池田敦俊

Dear Dr. Gomi and KKR Administrators,

Thank you for the answers.

So, Dr. Gomi suggests that I should focus on the convergence of the physical properties of my interest rather than the convergence of the energy, which is less meaningful by itself.
That is reasonable.
I'm happy that the convergence of the properties is obtained more easily.

Both of you know from experience that edelt=0.001 Ry is good.
Then I will also use edelt=0.001 Ry unless I want to calculate some properties related to fine structures.
It is interesting that edelt corresponds to the energy resolution.

ewidth seems to be a problem since its proper value is material dependent.
I know that ewidth should be between the core states and valence bands.
However, when there are four or five bands, it is not so easy for me to tell where the boundary between core and valence is.
Is it the only way to look at DOS and compare the band width of each band?

Sincerely,
Ikeda