you can read this

you know how can caculate the s,p and d orbital

https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html

Dear Shaida

I already did the calculations with projwfc.x and sumpdos.x but I couldn't know how to extract the percentage contribution of each orbital of each species to the VBM or CBM.

I mean I am looking for similar information as highlighted in the 2nd page of the attached paper [ J. Phys. Chem. Lett.20134244213-4216 ].

Hi Endale Abebe Gudeta ,

Initially, you must do relax calculation. Then, after substituting your final coordinates with your new input (update your coordinates), turn relax to scf. calculate it. After completing your scf calculation, turn scf to nscf and increase your k point set. calculate it. Finally, you can calculate dosx or projwfcx. please do not forget that, you must use prefix and outdir commands have to be same in all of your input (relax, scf, nscf, dosx and projwfcx) files.

At the end of your calculations, you will have a lot of files named by where the atoms are labelled according to their numbers in your input coordinates. You can use that data.

Best regards.

Hi Ali Emre Genç

Thank you for your answer

But the main difficulty that I faced is on how to analyze the files obtained from projwfc.x. My main target is to fined the PERCENTAGE CONTRIBUTION OF EACH ORBITAL OF EACH SPECIES to the VBM or CBM.

To make my question brief I have highlighted similar result in the 2nd page of the attached paper (though I'm using quantum espresso). I'm practicing on silicon unit cell. The files that I found from bands.x and projwfc.x are attached within RG.rar.

Regards

Hi again,

I do not know the spesific way to determine the contribution of that orbitals. Sorry. bu after reading the corresponding part, if i learn it, I definitely share my experience.

Best regards.

edit: maybe it hepls you. Pls have a look at this topic.

https://lists.quantum-espresso.org/pipermail/users/2016-March/034659.html

Hi

Thank you Ali Emre Genç for the info you are sharing

I think the prefix_proj (Si_proj in this case) file contains such information about the percentage contribution of the atomic orbitals. The file has three columns grouped into some number (8 in this case), which is equal with the number of Kohn-Sham states of the input file (of the pw.x).

Right before the beginning of each group of columns there are some integers (I don't clearly know what they indicate). I highlighted some of the integers in the attached screenshot (or you can see in Si_proj file at Lines 10, 1781, 3552, 5323, 7094, 8865, 10636 & 12407 ).

Since the number of group of columns of the Si_proj file is the same as the number of electron of the system, I suspect the integers indicate something about the atomic orbitals.

1. What does these integers really indicate?

2. Are these integers (highlighted in the screenshot) indicating some specific electrons (or orbitals, or Kohn-Sham states)?

3. If yes, how can I relate these numbers with the specific orbitals of atom?

Dear All

Still now I couldn't find the solution for this doubt. Is there any one who get it and can share me any idea?

THANK YOU IN ADVANCE

In short, what do the values in the third column of the prefix_proj file indicate?

Endale Abebe Gudeta , Hi ,

The last coloumn is the PDOS value for each state, while each state correspond to each orbitals of each atoms which is given as in the output file of projwfc.x

either you can write a python code to separate the states and PDOS values and get your plots for desired orbital and or atoms or there are ways to do it by gnuplot as given in exapmples ( i am not a gnuplot guy though).

Moreover you can get orital and atom projected data for band structure direclty from the output file given that you didn't overwrite the output file by restarting espresso in the same folder, i mean the output file should be complete....

Please go thoroghly through the projwfc.x documentation, they contain every thing you need.

Thank you Aditya Prasad Roy

Dear All

In the literature I mentioned above, the total sum of the contributions of the atomic orbitals is not 100% (to the best of my understanding).

Is there any one who can share me any literature containing such a data, so that I will repeat similarly and cross-check the consistency of my results. Hopefully, this will help me to develop better fortran90 script for extracting such data from the output files of the PROJWFC.x.

Regards