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?