LDA+U or EECE calculations require a spin-polarized setup. You have to use runsp_lapw; or when you want a non-magnetic solution, runsp_c_lapw.
> 1) When I am choosing the non-spin polarized case, and run the -dm and -orb > command with -so, it gives me an error stating > > .... > LAPW1 END > LAPW0 END > ERROR: option -orb does not exist ! > ERROR: option -dm does not exist ! > > In the meantime, when I run spin-polarized mode with inclusion of all of > them, it runs smoothly without giving any error. > > ...... > LAPW2 END > LAPW2 END > LAPWSO END > LAPW1 END > LAPW1 END > LAPW0 END > > I observed many a times in non-spin polarized case that we can include the U > and SO in lower version of wien2k (08). > *Could anyone state what the exact reason can be? NO. For sure LDA+U always required runsp_lapw. > 2) Once the scf cycles complete successfully without error for LSDA+SO+U > mode, we intend to perform DOS and Bandstructure calculations. > While performing the Bandstructure calculations through w2web, > you will observe both the spin-up and spin-down mode. *In that context, I > suppose that when SOC is included, the energy bandstructure should also be > coupled into one > (single band structure)*. But it does not happen so. We are supposed to > calculate xlapw1 -band up, xlapw1 -band dn, xlapwso -up/dn. > *In this cases, could anyone tell me which bandstructure plot should be used > (spin up or spin down) for interpreting the results because from literatures, > authors show > single band structure picture. My understanding may be wrong as I am new to > SOC calculations. * You have to run x lapw1 -band up, xlapw1 -band dn, x lapwso -up ONLY ! (no lapwso -dn) -- ----------------------------------------- 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 -----------------------------------------
