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

[Martin Gmitra]

Dear Pavel,

Thanks for your message.

Just a short question, is the -eece compatible with the -all emin emax option?

I see that x script generates in2c(eece) file with -12Ry for valence
bottom and manual modification of the input yields lapw2 to crash
while reading weights files (I think I need to modify the defs to
point to weightsoup/dn).

Best wishes to Prague!
Martin


On Wed, Jul 23, 2014 at 8:10 AM, novakp <novakp at fzu.cz> wrote:
> 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
>>>
>>> _______________________________________________
>>> Wien mailing list
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>>
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>
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