[Wien] about mini

[Peter Blaha]

>   I'm a beginner to wien2k. When I read the userguide about the mini I feel confused about the mini.  It required that x,y,z-delta parameters for damped Newton scheme must be repeated for every atom. As an example: In  FCC TiC.struct , I put in two atoms Ti(0,0,0) and C(0.5,0.5,0.5). How many atoms I should repeat If I need to perform mini ?

Please note: You cannot use mini for the TiC example !!!

Mini optimized  internal coordinates, which are NOT fixed by symmetry. In
FCC TiC The Ti and C (0,0,0) and (0.5,0.5,0.5) coordinates are fixed and
cannot be optimized (unless you break the symmetry for initialization).

Try the TiO2 example. Here only the O position can be optimized.

> Another question: What kind of structure need to use the  program of mini. If use this program , is it used after a scf running?

I hope, you are using the latest version. Please read the UG (min_lapw)

                                      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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