[QE-users] elements contribution in projected band structure

[Giovanni Cantele]

> On 4 Dec 2019, at 14:13, 후신 부지드 <bouzid at skku.edu> wrote:
> 
> Dear QE users
> I've plotted the spin up and down band structures (from the file .dat.gnu) for a magnetic material (it is a Diluted magnetic semiconductor) but I would like to know to which atom or element belong each band and make it color coded. The problem I cannot do this simply from the DOS since I have a supercell containing many atoms and the bands are too many.
> I have seen people do this in VASP, is it possible to do the same in QE?
> 
> Houcine Bouzid
> Sungkyunkwan University, 
>  
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It is not possible at all to do it simply from the DOS, you need the atom-resolved DOS, that is the projected DOS as obtained from projwfc.x

Once you’ve calculated the PDOS, I do not know whether there is some available script, but what you should do is, for each k-point and band you’re interested in,
read the corresponding projections (from standard output or from filproj if you set it up in the input file of projwfc.x), sum them up and use the result as a color or point size code. The script accomplishing this task should be a bit tricky but not that hard to code.

Giovanni

-- 

Giovanni Cantele, PhD

CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy

e-mail: giovanni.cantele at spin.cnr.it
            gcantele at gmail.com
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