[Wien] Calculation of Band structure and DOS through lmbj potential

[Burhan Ahmed]

Hello experts, hope all is well. I have converged the scf of a surface
structure of a topological insulator with lmbj potential. Now for
calculating band Structure and Density of states I am using the following

*For Band Structure*

   - k-path selection with xcrysden
   - x nlvdw -p -band
   - x lapw1 -p -band
   - x lapwso -p -band (since so is added)
   - x lapw2 -so -nlvdw -qtl -p -band
   - Insertion of Fermi
   - x spaghetti -so -nlvdw -p -band

*For DOS*

   - x kgen (for denser k-mesh)
   - x nlvdw -p
   - x lapw1 -p
   - x lapwso -p
   - x qtl -so -nlvdw -p
   - x lapw2 -qtl -so -nlvdw -p

After configuring

   - x tetra -so -nlvdw -p

I want to know that the steps I am doing for calculating band structure and
DOS are okay or, I should have to add the -lmbj flag in all steps just like
I have added when running the lmbj scf.

Thank you.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20250127/51d70b5d/attachment.htm>