[Pw_forum] Re^2: Band structure projected on atomic orbitals

[Guido Fratesi]

Dear KM Mohsin,

kresolveddos in projwfc.x could indeed be what you are looking for, and 
there's an example for that in the repository (Examples/PP/example02). 
The output is most easily plotted as a color map of DOS(k,E), and 
different pdos files can be summed by sumpdos.x.

If you prefer to plot the projection coefficients, these are produced by 
projwfc.x and can be retrieved from its output (this is what I did for 
figure S2 in http://pubs.acs.org/doi/suppl/10.1021/acsnano.6b07593 ). 
And there's also the possibility to save such coefficients on a separate 
file that could be easier to reprocess (see input variable filproj).

Let me stress the physical information (color map vs coefficients) is 
the same, and it's matter of graphical convenience according to, 
typically, system size (density of bands in the plot).

Hope this helps.

Guido


On 21/01/2017 16:28, Ari P Seitsonen wrote:
>
> Dear KM Mohsin,
>
>   Could this be the kind of analysis obtained with the keyword
> 'kresolveddos' in 'projwfc.x'? At least this is what I understood in
> the Figure that you cited (I once implemented this kind of option in
> another code and obtained plots like this).
>
>     Greetings from Sunny Paris,
>
>        apsi
>
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>
>   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
>
>
> On Sat, 21 Jan 2017, K.M. Mohsin wrote:
>
>> Dr. Nicola and Abu Raihan,
>> Thank you very much for your suggestions.
>> For others summarizing, I will try QE+wannier90 to get "Oribtal
>> projected band structure".
>>
>> Thanks again.
>>
>> Date: Fri, 20 Jan 2017 19:24:55 -0800
>> From: Mohammad Abu Raihan Miah <mraihanm at eng.ucsd.edu>
>> Subject: Re: [Pw_forum] Band structure projected on atomic orbitals
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID:
>> <CAP1Ugp+HA09xRhb-vm5=Cm-fGWknZz=_dASx9zuGZFCZwcdnxA at mail.gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Dear KM,
>>
>> Wannier90 should do the job for you as suggested. If you have time
>> you can
>> use localized basis set based DFT codes like SIESTA for this kind of
>> figure
>> more easily.
>>
>> Thanks.
>>
>> On Fri, Jan 20, 2017 at 8:09 AM, Nicola Marzari <nicola.marzari at epfl.ch>
>> wrote:
>>
>> >
>> >
>> > Dear KM,
>> >
>> > not sure about the status re atomic orbitals - using QE+Wannier90
>> > you can do this on Wannier functions, using bands_plot_project
>> > (see http://www.wannier.org/doc/user_guide.pdf sec. 2.9.11).
>> >
>> >                         nicola
>> >
>> >
>> >
>> > On 20/01/2017 15:00, K.M. Mohsin wrote:
>> > > Hello everyone,
>> > >
>> > > I am wondering is there any program or utility in QE package to
>> > > calculate and plot band structure projected on atomic orbitals.
>> In VASP
>> > > they call it "Orbital projected band structure".
>> > >
>> > > I have seen this question asked earlier but to the best of my
>> knowledge,
>> > > previous answers were unfortunately referred to partial DOS
>> calculation
>> > > with projwfc.x or referred to personal work which is not complete in
>> > > terms of code and documentation. To clarify, I wish to produce a
>> figure
>> > > as in the bellow,
>> > >
>> > > http://www.nature.com/articles/ncomms10892/figures/6
>> > >
>> > > Thanks.
>> > >
>> > >
>> > > --
>> > >
>> > > K. M. MOHSIN
>> > > Ph. D. Candidate (Nanoelectronics area),
>> > > Dept. of Electrical Engineering and Computer Science,
>> > > Louisiana State University, Baton Rouge, LA. U.S.A.
>> > > Phone : +1 (832) 868 8371
>> > >
>> > >
>> > > _______________________________________________
>> > > Pw_forum mailing list
>> > > Pw_forum at pwscf.org
>> > > http://pwscf.org/mailman/listinfo/pw_forum
>> > >
>> >
>> > --
>> > ----------------------------------------------------------------------
>> > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
>> > Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>> > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> >
>>
>>
>>
>> --
>> Mohammad Abu Raihan Miah
>> PhD Student
>> Department of Electrical and Computer Engineering (ECE)
>> <http://www.ece.ucsd.edu/>
>> University of California, San Diego <http://www.ucsd.edu/>
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>>
>>
>>
>> --
>>
>> K. M. MOHSIN
>> Ph. D. Candidate, Nano-electronics
>> Division. of Electrical Engineering and Computer Science
>> Louisiana State University, Baton Rouge, LA. U.S.A.
>> Phone : +1 (832) 868 8371
>>
>>

-- 
Guido Fratesi

Dipartimento di Fisica
Universita` degli Studi di Milano
Via Celoria 16, 20133 Milano, Italy



-- 
Guido Fratesi

Dipartimento di Fisica
Universita` degli Studi di Milano
Via Celoria 16, 20133 Milano, Italy

Phone: +39 02 503 17348
email: guido.fratesi at unimi.it
web:   https://sites.google.com/site/guidofratesi/