Hi, <div>Could you explain the trick to plot densities corresponding to s, p or d orbitals in more detail? I want to use that to analyse my material. Thanks a lot.</div><div><br></div><div>Yundi<br><br><div class="gmail_quote">
On Thu, Oct 20, 2011 at 12:16 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Do you want to "plot" charge densities or just a number, namely the<br>
"total charge inside the muffin-tin sphere" ?<br>
<br>
The latter is already provided in the scf file (:QTLxxx)<br>
<br>
Eventually you can also run lapw2 with a specific energy range (-emin XX or -all X Y), so that<br>
you do not get the contributions from eg. semicore states, .....<br>
<br>
One with some tricks can also "plot" densities corresponding to s,p or d orbitals only, however,<br>
only inside the atomic spheres (such densities will be discontinous at RMT). I'd argue that<br>
in general this is of limited value. Anyway, the procedure to obtain such a case.clmval file<br>
follows the procedure for "hybrid-DFT for localized electrons" (-eece). In this procedure<br>
a case.clmval file is created, whose density INSIDE the spheres consists ONLY of the selected<br>
s,p,or d orbitals.<br>
<br>
<br>
Am 20.10.2011 05:22, schrieb Yundi Quan:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div></div><div class="h5">
Hi,<br>
Is it possible to plot orbital-projected charge? For example, the 3s, 3p and 3d of atom 1 form valence bands. I want to know the total charge inside the muffin-tin sphere which<br>
corresponds to the contribution from 3s, 3p and 3d, i.e. decompose the valence charge into 3s, 3p and 3d charges.<br>
<br>
Yundi<br>
<br>
<br></div></div>
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