Thank you very much for your reply Professor Blaha, kind regards, Wen
------Original Message------ From:"Peter Blaha"<pblaha at theochem.tuwien.ac.at> To:"A Mailing list for WIEN2k users"<wien at zeus.theochem.tuwien.ac.at> Cc: Subject:Re: [Wien] Is GGA+U available in Wien2k? List-Post: wien@zeus.theochem.tuwien.ac.at Date:06/21/2012 07:21:46 AM(+0200) >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 >----------------------------------------- >_______________________________________________ >Wien mailing list >Wien at zeus.theochem.tuwien.ac.at >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ********************************************************** 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 **********************************************************