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 ======================== Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DTU Nanotech Ørsteds Plads, building 345E DK-2800 Kgs. Lyngby, DENMARK ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +33 1 69 08 29 51 /+33 6 47 53 66 52 (mobile) (Fr) +45 45 25 63 12/ +45 28 72 55 18 (mobile) (Dk) email: [email protected] /[email protected] Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ======================== ________________________________ De : [email protected] [[email protected]] de la part de Sharma SRK Chaitanya Yamijala [[email protected]] Envoyé : mardi 15 septembre 2015 06:42 À : [email protected] 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 <[email protected]<mailto:[email protected]>> 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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