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.gmi...@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 > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- 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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