analyzing bands and orbitals after decomposition

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marco_infantino
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analyzing bands and orbitals after decomposition

#1 Post by marco_infantino » Wed Oct 25, 2023 3:33 pm

Hello,
I have done a Band decomposition orbital calculation (I have used LPARD and IBAND in the INCAR file).
Once I have the results, how could I analyze in the details the band and the *.ALLK files ?
Thanks
Marco

marco_infantino
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Re: analyzing bands and orbitals after decomposition

#2 Post by marco_infantino » Mon Oct 30, 2023 3:12 pm

Is there some vasp tool or script to do so ?
Best,
Marco

marie-therese.huebsch
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Re: analyzing bands and orbitals after decomposition

#3 Post by marie-therese.huebsch » Fri Nov 03, 2023 11:21 am

Dear Marco,
Thanks for the question. It seems no other user has come around to respond. Perhaps it is unclear what you mean by analyze.

If you want to visualize the data, you could try using VESTA.

Best regards,
Marie-Therese

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Re: analyzing bands and orbitals after decomposition

#4 Post by marco_infantino » Tue Nov 07, 2023 4:01 pm

Dear Marie-Therese,
Thank you very much !
Yes, I knew yet that I could plot graphically the band the final result with vesta....
the point is : how could I know which is the orbital composition ? Which is the contribution of each d orbital, p orbital etc.... and if it possible to do it also for each single element of the POSCAR.
So, essentially, which is the structure compositions of the *ALLK files and, eventually, how to do orbital projection with those files.
Thanks and best,
Marco

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Re: analyzing bands and orbitals after decomposition

#5 Post by marie-therese.huebsch » Wed Nov 08, 2023 11:29 am

Dear Marco,
Let me look into it!
Can you please upload a minimal example to generate the output you want to analyze. Please try to provide a computationally cheap calculation. Not all parameters need to be converged. The zip should include all input files, the run script, stdout, and OUTCAR of the example.

Marie-Therese

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Re: analyzing bands and orbitals after decomposition

#6 Post by marco_infantino » Thu Nov 09, 2023 4:37 pm

Hello dear Marie-Therese!
I am glad that you want to have a look to it !
So, attached there is the tar file with minimal input, as you requested.
Before there is the SCF to be done, and then, in the subfolder band_decomposed_blabla you can do the band decomposition calculation, after having copied CHG, CHGCAR and WAVECAR of the previous SCF.
Best,
Marco
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marie-therese.huebsch
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Re: analyzing bands and orbitals after decomposition

#7 Post by marie-therese.huebsch » Tue Nov 28, 2023 8:24 am

Dear Marco,

This system contains 76 ions. I cannot see a reason you could not find a smaller unit cell/different system to test the workflow. Please provide a minimal example!

Thank you for understanding.

Marie-Therese

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