[Wien] core hole

[Florent Boucher]

Dear BoKang,
if you expect an effect from the core hole, you have to allow it.
For this, you should reoptimize the density (and effective potential) by
doing SCF calculations including this core hole.
You should then keep in mind that your system will miss an electron into
the core. So, if you change nothing, WIEN will renormalazied the density
in order to find a number of electron equal to the sum of the Z numbers
(this is in mixer).
To overcome this trouble, you have the choice either to add an extra
charge -1 into the inm file (that just tell to WIEN that you are working
with a missing electron) (this is the best I think) or to add an extra
electron into the inm file (I don't like this option).
Regards
Florent

波 康 a écrit:
> Dear wien users,
> Recently, when I calculated the EELS , I wanted to add a core hole in
> my calculation.Accounting to the Manual, I added the core hole after
> scf and before calculation of the spectra. But someone tell me , I
> shouldadd the core hole after initialization and before scf. I don't
> know which method of adding an core hole is right?
> Any reply will be appreciated!
> Best wishes!
> BoKang
>
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| Florent BOUCHER                    |                                    |
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