[Wien] 'stop - follow, nstep > maxfoll' in aim

[Peter Blaha]

> I try to calculate the Bader-charge of an atom using the aim-program and a
> pretty default input-file case.inaim :

>  We are inside a pseudo-atomo
> :POSOUT   0.266922E+01  0.573260E+01  0.504469E+01
> :STEP    3 r=  2.31944033 iat=   0 ipos=   0 time(sec)=   0.62000 nstep=  26
> :POSINIT   0.313195E+01  0.606144E+01  0.322298E+01
>  :NSTEP gt maxfoll          501         500
>
> Of course, I could try to raise maxfoll.  But as the imposed limit of 500
> worked fine for other cases (using the same case.inaim), I suspect I'm
> making a mistake here, probably because I don't fully understand all the
> input options.

I would guess it comes from discontinuities of the density at RMT.

Two possibilities to overcome this:
a) Use more states as valence (Mn 3s ?!!) or change RMTs to reduce
   "charge leaking" (leaking core charge will always result in quite a
   kink at RTM.
b) Use higher LM values. Inspect your LM values and then it should be obvious
   how to increase the LM series in case.in2 to L=8 or 10.

Regards
                                      P.Blaha
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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/
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