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The situation is as follows: I did the DOS and PDOS calculations. However, in the PDOS results, several output files were generated, for example (O 1s, O 2p, etc.), so I saw that I needed to obtain the sum of these atoms to be able to generate the graph, does anyone know how to do this procedure? Or is there any material that teaches you?

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  • $\begingroup$ You just need to make the sum of the values for all orbitals of each atom. You can do this using a spreadsheet software. But before sum them, you can plot and see if there is an interesting feature for your system. $\endgroup$
    – Camps
    Commented Nov 5, 2023 at 21:32
  • $\begingroup$ Can I do this using Exel? Or do you recommend using another software? $\endgroup$ Commented Nov 6, 2023 at 17:11
  • $\begingroup$ Yes, of course. $\endgroup$
    – Camps
    Commented Nov 7, 2023 at 14:20

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When you run a PDOS post-processing using projwfc.x, you get lots of output files depending on the number of atoms and their pseudopotentials. Usually the file will have this name filpdos.pdos_atm#1(AA)_wfc#1(s) where AA is the atomic symbol and #1(s) denotes the orbital and can be any of s, p, d, or f. There is a executables in Quantum ESPRESSO called sumpdos.x that makes obtaining atomic contribution easier. The (self-explanatory) commands are:

sumpdos.x *\(AA\)* > AA_tot_pdos.dat 
sumpdos.x *\(AA\)*\(s\) > AA_s_pdos.dat
sumpdos.x *\(AA\)*\(p\) > AA_p_pdos.dat
sumpdos.x *\(AA\)*\(d\) > AA_d_pdos.dat
sumpdos.x *\(AA\)*\(f\) > AA_f_pdos.dat

Note that this doesn't require any mpirun or parallel mechanism. This is a simple and single command can be run in any local machine and thus HPC is not required. More about the usage of sumpdos.x:

$ sumpdos.x -h

USAGE: sumpdos [-h] [-f <filein>] [<file1> ... <fileN>]
Sum the pdos from the file specified in input and write the sum to stdout
-h : write this manual
-f <filein> : takes the list of pdos files from <filein> (one per line) instead of command line
<fileM> : the M-th pdos file
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