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

[novakp]

On 2014-07-22 16:43, Martin Gmitra wrote:
> Dear all,
> 
> Thanks for your replays. The system we study is a
> semiconductor/ferromagnet heterostructure (slab) with spin-orbit and
> spin-polarization included. We think that separation of d and s
> orbital contribution to the electronic (density of) states around
> Fermi level would help us to understand difference in FMR and lateral
> transport experiments. The experiments are differently sensitive to
> the two-fold and four-fold symmetry of the system as the number of the
> ferromagnet layers grows. We think that the experiments are
> differently sensitive to the d and s electrons.
> 
> The slab contains many electrons therefore wannierization might be
> rather difficult task (thanks to Ellias). The case.sigma subtraction
> simply removes symmetric say d orbitals while the quantity of interest
> Integral[rho(x,y,z) - rho(y,x,z)]dxdy remains untouched (thanks for
> hints to prof. Blaha). The s*d density separation is in our case
> crucial, therefore I guess, we can not play with the LM components
> (thanks for suggestion to prof. Marks). The other suggestion going
> through the lapw2/qtl and patching it to the filvec is not clear for
> me. I think that a possible way would be to do an LM decomposition of
> the (selected) partial charges and write them to case.clmval. I see in
> the code that similar information is stored in help files, or?
> 
> Best,
> Martin
> Uni Regensburg
> 
> 
> On Tue, Jul 22, 2014 at 1:25 PM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at> wrote:
>> 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.
>> 
>> 
Dear Martin,

using
lapw2 -eece
it is easy to extract for any selected L and atom corresponding density, 
moreover it is in usual format.

Pavel
>> 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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>>> 
>> 
>> --
>> Peter Blaha
>> Inst.Materials Chemistry
>> TU Vienna
>> Getreidemarkt 9
>> A-1060 Vienna
>> Austria
>> +43-1-5880115671
>> 
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