I have calculated the PDOS for MoS2 using the input file given here.
We know that the electronic configurations for elements in this structure are Mo: [Kr] 4d5 5s2 and S:[Ne]3s2 3p4. I thus was expecting to see a difference in the reported “l,m” values in the lm-resolved PDOS files. However for both elements “l,m” reach “l=4,m=4”. Please see the attached dos.xml.
dos.xml (2.6 MB)
How should I interpret this?
If one can also point me to the directory where the code of PDOS is saved, it would also be helpful.
Here I have attached some related files for reference.
dos.xml (3.7 MB)
Mo_ini.xml (2.1 KB)
S_ini.xml (1.0 KB)
If lmaxapw>4, the lm-resolved PDOS is printed up to l=4, while if lmaxapw<4, it is printed up to l=lmaxapw. lmaxapw is a parameter of the element groundstate. The unphysical contributions should be minimal.
I see. Thank you very much for this piece of information.