# Plotting lm-resolved PDOS

I have calculated the lm-resolved PDOS for the GaAs systems. For further analysis, I would like to plot the data for specific l and m. How should I extract specific l and m results from the data? I have checked the tutorial, but the script only covers the total DOS. Could you please share some information on how the file is saved, e.g., the order of l and m indices in the file? If there is an example/script to generate a PDOS plot, it would be kind of you to point me to that post. Thank you.

When you run a lm-resolved DOS many files are produced. Among them TDOS.OUT includes the total DOS, IDOS.OUT the interstitial DOS and for each atom and species will be generated a file named PDOS_S0*_A000*.OUT, where the stars are the number of the species and the atom, in the same order in which they are given in input.xml. Inside the files PDOS_S0*_A000*.OUT, the lm-resolved DOS are written one after the other. The first block it is for l=0 and m=0, the second block is for l=1 and m=-1 and the third l=1 and m=0 and like this until the end. In addition to these files also dos.xml will be written. This is written in xml format. In this file the information about atom, species, l and m (also spin if needed) are explicitly given. I hope this explanation will be useful.

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Thank you for your helpful reply. Based on your explanation, I was able to plot PDOS for systems without spin-orbit coupling. Recently, I have started to explore the PDOS of the same system but in the presence of the SOC. Inside the dos.xml, the value of â€śmâ€ť is not reported, and merely â€ślâ€ť values are given for each block of PDOS data. In my input.xml file, for both cases, I set
â€ślmirep=â€ť true"
lonly=â€śfalseâ€ť"
Why, for systems with â€śspinorb= trueâ€ť my PDOS does not have m-values?

Could you send the dos.xml file? I search in one of my file and I found the PDOS for all the â€ślâ€ť and â€śmâ€ť channels. So I do not know which could be the reason!

Thanks for your reply. Here are dos.xml files for systems with(out) SOC.
dos_soc.xml (600.9 KB)
dos_nosoc.xml (2.5 MB)
In dos_soc.xml for the system with SOC, I canâ€™t see all â€ślâ€ť and â€śmâ€ť values in the blocks for partial density of states. This is no longer the case when I have no SOC in my system.

Sorry for my previous answer, I now refreshed my memory. â€śmâ€ť is not a good quantum number in case of spin-orbit coupling. We realised this before the last realise and we corrected it in the code. In the new realise, when spinorb=â€śtrueâ€ť, we enforced the case lonly=â€śtrueâ€ť. In the terminal (or in the output file of the running script) the code should write â€śIf lmirep=.true. and spin-orbit coupling is employed, only the l-resolved PDOS is printed in PDOS_Sss_Aaaaa.OUTâ€ť.

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Thanks for sharing this insight. This indeed makes sense.

Hi Shasa,
Can you please send me the link of this part of exciting that we can plot the PDOS? I really searched but couldnâ€™t find it,
It would be very kind of you,
Best,
Nasrin

Hello Nasrin,

As far as I know, there is no available link.
You should write your own script to plot PDOS results.

Best,
Shasa