[Wien] How to subtract a particular orbital character from a valence electronic density?
Martin Gmitra
martin.gmitra at gmail.com
Mon Jul 21 13:40:21 UTC 2014
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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