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Dear BoKang,<br>
if you expect an effect from the core hole, you have to allow it.<br>
For this, you should reoptimize the density (and effective potential)
by doing SCF calculations including this core hole.<br>
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).<br>
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).<br>
Regards<br>
Florent<br>
<br>
波 康 a écrit :
<blockquote type="cite">
<div>Dear wien users,</div>
<div> </div>
<div> 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 should add the core hole after initialization and before scf. I
don't know which method of adding an core hole is right?</div>
<div> </div>
<div> Any reply will be appreciated!</div>
<div> </div>
<div> Best wishes!</div>
<div> </div>
<div> BoKang </div>
<p> </p>
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| Florent BOUCHER | |
| Institut des Matériaux Jean Rouxel | <a class="moz-txt-link-freetext" href="Mailto:Florent.Boucher@cnrs-imn.fr">Mailto:Florent.Boucher@cnrs-imn.fr</a> |
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