[Wien] How to subtract a particular orbital character from a valence electronic density?

[Laurence Marks]

A kluge thought,  there may be a more elegant method.

s-like densities (not orbitals) are just in the L=0 (but there is also the
p*p, d*d etc density)
p-like density is in the L=2 (but there is also d*s
d-like density is in the L=4 etc

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).

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.




On Mon, Jul 21, 2014 at 8:40 AM, Martin Gmitra <martin.gmitra at gmail.com>
wrote:

> Dear Wien2k users,
>
> I would like to plot valence density (lapw5) in a narrow energy window
> around Fermi level (calculated by lapw2 -all flag) to which I would
> like to subtract specific atomic orbital character. Say that the
> density can be expressed as a combination (due to hybridization) of
> atomic orbitals rho(r)=A(r) s + B(r) p + C(r) d + ..., where the
> coefficients A(r), B(r), C(r), ... reflect hybridization. My case
> would be to subtract, say d-orbitals as rho(r) - C(r) d. This differs
> from modifying case.inst (lstart -sigma flag) and subtracting
> case.sigma.
>
> It looks like to dig in QTL files or can you provide another solution
> or hint how to start?
>
> Best regards,
> Martin Gmitra
> Uni Regensburg
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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