I'm not really sure what the purpose of this exercise should be, but anyway:
x lapw2 -all e1 e2
check case.output2 (case.scf2) the :QTLxxx lines, which list the partial
charges of s,p,d,.. like charge.
Suppose you find on atom 1 0.55 "d-charge" and want to subtract this
from your density in lapw5, then edit case.inst, put "P" and an
occupation of 0.55 into the "d"-line of the first atom and produce the
case.sigma file.
A difference density plot using lapw5 will show the valence density of
the selected energy region minus an atomic d-density of the first atom
(assuming an occupation of 0.55 electrons).
Note, however, that the 0.55 d-electrons of case.scf2 are only inside
the atomic sphere, while the "input 0.55" in case.inst is the total
occupation. You would have to look into case.outputst and find out how
many d-electrons are within the sphere. While this difference is small
for localized 3d electrons (and large spheres), it will not work at all
for delocalized densities of eg. 4s character, ....
Therefore my doubts that such a plot will really give you an
interpretable information. "Hybridization" is found from partial
charges, eg. from partial DOS or directly from case.scf2.
Am 21.07.2014 15:40, schrieb Martin Gmitra:
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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