Dear WIEN2k developers and users, This problem is simply solved by extending the L,M list. I am sorry for bothering you.
with Best Regards, Nishimura > 2019/07/12 16:27、西村 真一 <nishim...@chemsys.t.u-tokyo.ac.jp>のメール: > > Dear WIEN2k developers and users, > > I am using WIEN2k 19.1. > When I calculate electron density distribution of silicon with 3ddens, > the density map shows discontinuities around the boundaries of muffin-tin > spheres. (See the attached image file.) > I tried different sets of parameters below with the attached struct file but > did not improve the map. > > init_lapw -b -red 0 -vxc 19 -ecut -6 -rkmax 9 -lmax 10 -lvns 4 -gmax 12 -numk > 10000 > init_lapw -b -red 0 -vxc 19 -ecut -6 -rkmax 9 -lmax 12 -lvns 6 -gmax 16 -numk > 10000 > > What parameter should I adjust to avoid this kind of discontinuities? > > Thanks in advance, > Shinichi Nishimura > > ———————————————————— > Shin-ichi NISHIMURA, Ph.D > nishim...@chemsys.t.u-tokyo.ac.jp > https://shinichinishimura.github.io > http://orcid.org/0000-0001-7464-8692 > > Atsuo YAMADA Group, > Department of Chemical System Engineering, > Graduate School of Engineering, > The University of Tokyo > > Yamada Lab., Engineering Bldg.#3-5C08, > 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656, > Japan > <screen_ 2019-07-12 14.54.47.png> > <case.struct> _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
