[Wien] Discontinuity in electron density

[西村 真一]

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 <nishimura at 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
> nishimura at 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>