[Pw_forum] "orbital projected" band structure

[BARRETEAU Cyrille]

Dear Sharma

I guess what you want to do is plotting a band-structure where the size of the bands is proportional to their weight on a given orbital/atom.
I am not sure that this tool is implemented in QE but you can write a program that reads the output of projwfc giving the weight of each eigenfunction projected on the pseudo-atomic wave functions.

You can find an example of such analysis in our paper
http://iopscience.iop.org/article/10.1088/0953-8984/25/14/146002/meta

I once wrote such  a program but the best is probably to do it yourself.
If you have any problem you can ask me I might be able to find my old and ugly program:-)

Good luck

Cyrille




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Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
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________________________________
De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de Sharma SRK Chaitanya Yamijala [sharmajncasr at gmail.com]
Envoyé : mardi 15 septembre 2015 06:42
À : pw_forum at pwscf.org
Objet : Re: [Pw_forum] "orbital projected" band structure


Dear Jeff,

Thanks for the explanation and for your time. What you have explained is true to understand PDOS. But, I need "projected-Bandstructure" not projected-DOS.

For your information:

For each L there is information inside the PDOS files (i.e. #atm files) for each 'm' value. The last 3 coloumns if l=1 i.e. for p-orbitals.


Thank you once again for your time,

Sincerely,

Sharma.








********************************************************
Chaitanya Sharma,
Prof. Pati's group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************

On Mon, Sep 14, 2015 at 3:28 PM, Sharma SRK Chaitanya Yamijala <sharmajncasr at gmail.com<mailto:sharmajncasr at gmail.com>> wrote:
Dear all,

Can some one guide me on how to achieve orbital projected band structure. I have seen projwfc.x and I only k-resolved dos.

Thanking you for your help,
Sincerely,
Sharma.







********************************************************
Chaitanya Sharma,
Prof. Pati's group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************

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