[Wien] aim: not work for MgO

[Peter Blaha]

> I tried "aim" for search for critical points of different crystals and
> found that:
>
> For TiC, it works and can give expected CPs (at least with the keyword
> "TWO", not work with "THRE" and "ALL").
>
> But for MgO, NaCl (same structure as TiC), "Segmentation error"
> appeared. For all the cases, LM of 10 and GMAX of 20 or more were used.

I do NOT get "Segmentation error" !??

However, I admit that MgO is a difficult case.

For typical sphere radii    aim may run "forever", since the density is
not perfect, even for LMmax=10.
Check your :FITxxx  values. Probably form Mg they are too large (0.2082305E-01)

Use smaller spheres ! This is "expensive", but helps together with a good
RKM to get correct results and aim works (at least for some input options).

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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