> I have a question about the qtl output files with spin-orbit interaction. I > produced the case.qtlup files with the following sequence of calculations: > > lapw1 -band -up -orb > lapw1 -band -dn -orb > lapwso -up -orb > lapw2 -band -qtl -up -so
This sequence is wrong !!! The LDA+U orbital potential can either be added in the lapw1 step (we do this when SO is NOT included), OR in lapwso (this is the choice for SO calculations, but of course it MUST NOT be added twice. (Simply "read" the dayfile or the :log fileand see what happens during a scf cycle.) > but when I run the following, in order, > > lapw1 -band -dn -orb > lapw1 -band -up -orb > lapwso -dn -orb This is a wrong sequence. You do not need to run lapwso -dn. lapwso couples spin-up and dn and x lapwso -up -dn produces both, a vectorsoup and vectorsodn file. The switch "-up" is just needed to tell the program that you do spin-polarization. > When I checked the .qtlup component, it seems like that only the spin-up > projections are produced. What do I need to do to obtain the spin-dn > projection? What is missing in your description is a second call of lapw2 with -dn: lapw2 -band -qtl -dn -so -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------