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

Mon Jan 23 15:46:38 CET 2017

Dear Guido,

Thank you very much for bringing me exactly what I am looking for.
Previously looking at input description of projwfc.x I was hopeless then. I
am happy that you shared with me one of your work (Fig.S2). Definitely, I
will check out Examples/PP/example02.

Thanks again.

On Mon, Jan 23, 2017 at 5:50 AM, Guido Fratesi <fratesi at mater.unimib.it>
wrote:

> 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
>>
>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=
>> -=*=-=*=-=*=-=*=-
>>
>>   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/
>

-- 

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
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