<div dir="ltr">A kluge thought, there may be a more elegant method.<div><br></div><div>s-like densities (not orbitals) are just in the L=0 (but there is also the p*p, d*d etc density)</div><div>p-like density is in the L=2 (but there is also d*s</div>
<div>d-like density is in the L=4 etc</div><div><br></div><div>You could edit case.in2 to just project out various different terms and run lapw2, then do lapw5 and probably get what you want but some careful subtractions/additions (probably with a small piece of code rather than automatically). This would only work within the muffin tins (I believe).</div>
<div><br></div><div>Otherwise I suspect you will have to do some coding, perhaps take the parts of lapw2/qtl which pick the orbital character and merge this with (for instance) filtvec.</div><div><br></div><div><br></div>
</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Jul 21, 2014 at 8:40 AM, Martin Gmitra <span dir="ltr"><<a href="mailto:martin.gmitra@gmail.com" target="_blank">martin.gmitra@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Wien2k users,<br>
<br>
I would like to plot valence density (lapw5) in a narrow energy window<br>
around Fermi level (calculated by lapw2 -all flag) to which I would<br>
like to subtract specific atomic orbital character. Say that the<br>
density can be expressed as a combination (due to hybridization) of<br>
atomic orbitals rho(r)=A(r) s + B(r) p + C(r) d + ..., where the<br>
coefficients A(r), B(r), C(r), ... reflect hybridization. My case<br>
would be to subtract, say d-orbitals as rho(r) - C(r) d. This differs<br>
from modifying case.inst (lstart -sigma flag) and subtracting<br>
case.sigma.<br>
<br>
It looks like to dig in QTL files or can you provide another solution<br>
or hint how to start?<br>
<br>
Best regards,<br>
Martin Gmitra<br>
Uni Regensburg<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi
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