The options in case.inorb only etermine which "double counting correction", i.e. which version of LDA/GGA+U you are using.
LDA or GGA is selected as usual during init_lapw in "lstart" (or later by modifying case.in0). Am 21.06.2012 06:24, schrieb Qiwen YAO: > Dear all, > I have a few questions for calculating strongly correlated systems (for > example for YMnO3) using Win2k by the +U approach+ > Q1: > I am wondering is GGA+U implemented in the current version of Wien2k? It > seems to me that GGA+U is not an option in the case.inorb file: > in line 1, there are only three choices for the *nmod* (which defines the > type of potential according to the UG) 1 LDA+U; 2 OP; 3 B(ext) - what do the > OP and B(ext) stand for here? > > Q2: if I am to initiate the calculation for LDA+U with the w2web, at the *x > lstart* step, does it matter for the choice of how to Select Exchange > Correlation Potential? Or, Do I have to choose LSDA in this step in > cooperation with the case.inorb file? If the choice matters for the +U > approach then would it means that the choice here over-writes the options in > line 1 in the case.inorb file? > > Thank you for your time. > > Kind regards, > Wen > > ********************************************************** > > Dr QiWen YAO > JSPS Fellow > Multifunctional Materials Group > Optical and Electronic Materials Unit > Environment and Energy Materials Research Division > > National Institute for Materials Science > > 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan > Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 > > ********************************************************** > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- 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 -----------------------------------------