[Re:05] How to decide ewidth, edelt, and bzqlty

Posted on : April 24, 2017 (Mon) 16:48:01

by 池田敦俊

Dear Dr. Gomi,

Well, it doesn't seem that I'm making my question understood.

When I look at the density of states, Sr3SnO has five bunches of bands down to -3 Ry.
Bch 1: from 0 to -0.31 Ry
Bch 2: from -0.48 to -0.59 Ry
Bch 3: from -1.1 to -1.4 Ry
Bch 4: from -1.65 to -1.84 Ry
Bch 5: from -2.5 to -2.64 Ry
(It's a pity that I cannot show a picture here.)

Is bch 1 core state or valence band? -> I'm sure it's valence.
Is bch 2 core state or valence band? -> Not sure.
Is bch 3 core state or valence band? -> Probably valence.
Is bch 4 core state or valence band? -> Not sure.
Is bch 5 core state or valence band? -> Probably core.

If I could clearly answer these questions, where to set ewidth would be trivial.
As you and the manual say, it's between the core states and valence bands.
My problem is that I cannot answer the questions, like indicated by "Not sure."

How do you know a certain bunch is core state or valence bands?
Is it written somewhere in the output "below here are the core states and above here are the valence bands"?
Is there any threshold of the bunch width?
For example, if bunches narrower than 0.1 Ry can be treated as core states and broader than 0.1 Ry should be treated as valence bands, the threshold is 0.1 Ry.

Sincerely,
Ikeda