Wrong PDOS with SOC

Message

mukesh_jakhar · #1 Post by **mukesh_jakhar** » Mon Jul 17, 2023 3:52 pm

Hello Developers,
I am trying to compute PDOS with SOC. I follow two steps:
First:-
scf calculation
Then copy CHGCAR to DOS folder
DOS calculation.

The same files are working well without SOC tag (LSORBIT = .TRUE.)

When i try to plot PDOS with vaspkit tool. It show only lines(spreaded).
I am attaching my input files for both steps. Can you please help in this regard.

Thanks

mukesh_jakhar · #2 Post by **mukesh_jakhar** » Mon Jul 17, 2023 4:48 pm

I am trying to compute PDOS with SOC. The PDOS shows disputed lines only in plot.
So, I am worried about my files. I followed two steps
First: The SCF calculation
Then Copy CHGCAR file to dos folder for further step
Second : Perform DOS calculations
I am attaching my input files and outcar for your reference.
Can you please help in this regards.
Thanks

#3 Post by **pedro_melo** » Mon Jul 24, 2023 1:41 pm

Dear mukesh_jakhar,

Your SCF calculation is performed on system without SOC, while in the INCAR file for the PDOS you are you set LSORBIT to true. Have you tried running both calculations with SOC activated using vasp_ncl?

Kind regards,
Pedro Melo

mukesh_jakhar · #4 Post by **mukesh_jakhar** » Tue Aug 01, 2023 7:43 pm

Thanks for your reply. I also tried with scf and nscf with ncl. but it shows same wrong results.

#5 Post by **pedro_melo** » Tue Aug 22, 2023 12:14 pm

Dear mukesh_jakhar,

I ran you system using a smaller k-mesh and obtained the attached DOS figure.

dos.png

I do not see any strange issues with it. Could you upload the figure you obtained?

Kind regards,
Pedro Melo

hongyang_ma · #6 Post by **hongyang_ma** » Fri Mar 22, 2024 5:40 am

Dear Pedro Melo,

I'm curious about how you obtained this plot. I performed calculations with SOC and obtained the vasprun.xml file. However, upon attempting to open it using p4vasp, I encountered an error stating "ERROR: Error reading property E_FERMI." Could you offer any insights into this issue? (P.S.: p4vasp functioned correctly before)

Regards,
Hongyang

#7 Post by **pedro_melo** » Thu Mar 28, 2024 10:16 am

Dear hongyang_ma,

Please supply VASP input and output files in accordance with the forum guidelines here: https://www.vasp.at/forum/viewtopic.php?t=17928. Additionally, please make sure to supply a minimal working example in case of specific queries: https://www.vasp.at/wiki/index.php/Mini ... le_example;

Thank you!
Pedro

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