On 07/21/2014 03:40 PM, Martin Gmitra wrote:
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?
If the bands in question are fully occupied, you could use Wannier
functions. Transform “all” bands to s,p,d-like WFs in one Wannier
projection (using wien2wannier
<http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/>
and Wannier90 <http://www.wannier.org/>), then either compute the
density |w(r)|² of the d-like WFs using ‘wplot’ and subtract from the
total density computed by lapw5; or add the densities of the other WFs
from ‘wplot’.
Some points to keep in mind if you decide to try this:
* The wave functions output by wplot are currently not normalized to
unity. If you mix densities from lapw5 and wplot, you need to control
this carefully.
* The WFs are not atomic orbitals, i.e. you will not get exactly what
you describe (depending on what you want to do, I suppose this might be
an advantage or a disadvantage). Qualitatively, the more bands you
include in your projection, the more they will approach the atomic
orbitals. See <http://arxiv.org/abs/1405.3804> or
<http://arxiv.org/abs/1405.7232> for discussions of this with respect to
specific materials. This means you should think carefully about what
kind of projection is appropriate.
* While anything you do with QTLs or similar will be limited to the MT
spheres, the WFs are not affected by RMTs. Of course, for very
localized states this will make little difference.
Elias
--
Elias Assmann
Institute of Solid State Physics
Vienna University of Technology
<http://www.ifp.tuwien.ac.at/cms/>
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