[Wien] 1000 atom fix

[Oleg Rubel]

Dear Wien2k Users and Developers,

I model antiphase boundary structure in III-V semiconductors. The raw structure I prepared has 1200 atoms and is not optimal from the symmetry point of view. I expect "x sgroup" to generate an optimal structure. The generated structure has 200 atoms, which does not surprise me, but when I look at the structure I see that there are missing atoms. (Everything was fine with 768 atom structure, which was brought by sgroup down to 48 independent atoms.) It seems that the number of atoms is limited to 999, at least by sgroup.

I remember that at one of Wien2k workshops Peter spoke about >1000 atoms simulation. I wonder if there is a special patch to unable >1000 atoms?

Thank you in advance.

Sincerely,
Oleg

--
Oleg Rubel, PhD
Scientist
Thunder Bay Regional Research Institute
290 Munro St
Thunder Bay, ON
P7A  7T1, Canada
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: rubelo at tbh.net
Homepage: http://www.tbrri.com/~orubel/