[Wien] gmax

[Peter Blaha]

There is a hardcoded limit in the code (probably close to GMAX=30) and 
larger values are ignored.

I'd expect that you have very small atomic spheres (H ?) and you should 
decrease RKMAX (for small H-spheres RKMAX=3-4 is enough), which will in 
turn reduce the required GMIN.

> I have a molecular ionic system with quite different RMT's.
> I am trying to increase gmax in .in2_st (from 14 to 28 since
> my gmin comes out 24.56) but it gets reset by dstart back
> to 14.  Waht am I doing wrong and how can I possibly decrease
> gmin?


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------