[Wien] DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

Thank you Prof. Blaha and Prof. Marks for the help. Anup Pradhan Sakhya (Ph.D.) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

1) As was mentioned before, check how an scf cycle is performed: cat :log You see all commands issued in this directory and you should see, that only the lapwso, lapw2 and mixer steps have a -orb option, but not lapw1. In a SO calculation we apply -orb ONLY to the lapwso step, not to

[Wien] DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

Dear Prof. Laurence, Thanks for the reply. Yes I had used "orb" in both x lapw1 -band -up/dn. I used the command as suggested by you but I have one query as to whether I should combine SO and U for spaghetti or not? x lapw1 -band -up x lapw1 -band -dn x lapwso -orb -up x spaghetti -up -orb -so