[Wien] interpretation of the DOS maps of ulexite

[Zhou Bing]

Dear Stefaan,

How are you? back to home already? did you have a good conference at Beijing?

We are stilll revising the manuscript of ulexite, I am not sure how to interpret the DOS maps for ulexite, it willl be great if you can give us a brief paragraph about the interpretation of DOS maps when you are available.

Best wishes,

Bing




> 
> 
> > Thanks for your reply. I'd like to integrate the density of states to
> > check if the charge on H atom is exactly 1 e^- . Is it possible in WIEN2k?
> 
> Have a look in case.outputtup/dn : next to the column with the DOS 
> (exactly the same as the one you find in case.dos1up/dn), you'll find 
> also a column with an accurately calculated integrated DOS. It will jump 
> from zero to one at some place, even if the energy grid is too sparse to 
> capture the DOS-peak itself.
> 
> Stefaan
> 
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