[Wien] DOS of slab

[Laurence Marks]

One small point: for a vast number of chemical properties the surface
DOS is all that matters.

I have often thought that being able to project properties onto some
volume "better" than the RMT would be a useful addition, but never
found the time or need for it. I know aim has an undocumented option
DIPO which calculates dipoles in the Bader volume. Maybe a good
project for someone.

N.B., I don't know if w2w can be used to interface to other ways to
extract this information -- if so a comment from someone who knows
would be useful.

On Mon, May 8, 2017 at 7:08 AM, pieper <pieper at ifp.tuwien.ac.at> wrote:
> Well, the colleague 'desires to obtain the DOS of the just top
> monolayer'.
>
> He (or she) might dodge your "philosophical" question of what space is
> occupied by the topmost layer since the DOS is, after all, not a volume
> density but an energy density. Even if he solves all your questions and
> specifies what space qualifies as topmost layer he still has to decide
> which states contribute how much. Counting electrons in that volume does
> not solve the problem as stated. For example, what about the unoccupied
> DOS above EFermi?
>
> The no less "philosophical" question then is to specify which states he
> wants to give the honor of being part of team 'topmost layer' - then to
> project on them.
>
> And my best wishes for the most difficult part: convince his audience
> that the choice is convincing for the point to be made. ;-)
>
> Martin Pieper
>
>
> Am 08.05.2017 08:29, schrieb Fecher, Gerhard:
>> This might give rise to a "philosophical" question: What is the space
>> ocupied by the topmost layer ?
>>
>> To use the DOS of the atoms in the "topmost" layer will neglect the
>> interstitial between the atoms, that is, the DOS will be not the one
>> of the complete
>> "topmost" layer but only the one inside the MT spheres around the
>> atoms that are defined to be in a selected layer.
>> (Note, already for bulk materials, the total DOS is not the sum of the
>> atomic DOSs)
>> However, to what layer does the interstitial belong ? What if the
>> surface is buckled ?
>> And further, is the vacuum part of the "topmost" layer or not ?
>>
>> I wonder whether the Critic 2 code of the Oviedo Group in Spain can
>> help by using a Baader analysis,
>> and to calculate the DOS inside of the space filling basins instead of
>> spheres.
>> This might improve the situation but still leaves some questions open.
>>
>> Ciao
>> Gerhard
>>
>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>> "I think the problem, to be quite honest with you,
>> is that you have never actually known what the question is."
>>
>> ====================================
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> and
>> Max Planck Institute for Chemical Physics of Solids
>> 01187 Dresden
>> ________________________________________
>> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von
>> pieper [pieper at ifp.tuwien.ac.at]
>> Gesendet: Donnerstag, 4. Mai 2017 10:22
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] DOS of slab
>>
>> Assuming that you meant this to be a question, and that nobody answered
>> up to now: If you want a plot of some partial DOS for a bulk crystal,
>> you select an atom in the unit cell and possibly some orbital. Now you
>> want to calculate the partial DOS of the topmost layer ... did you try
>> (to understand) what happens if you select the atom(s) in your topmost
>> layer?
>>
>>
>> Am 29.04.2017 08:15, schrieb emami seyyed amir abbas:
>>> Dear users.
>>>
>>> I am trying to calculate the electronic and magnetic properties of a
>>> thin film. I created a slab of 5 monolayer and run the scf. I desire
>>> to obtain the DOS of the just  top monolayer but there is no option in
>>> DOS program for this task. In DOS program i can plot DOS just for
>>> specific atom not layer.
>>>
>>> best regards.
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
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>> ---
>> Dr. Martin Pieper
>> Karl-Franzens University
>> Institute of Physics
>> Universitätsplatz 5
>> A-8010 Graz
>> Austria
>> Tel.: +43-(0)316-380-8564
>>
>>
>>
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> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A