[Wien] AFM calculation

[Peter Blaha]

>   Now I have the other questions. In according to the UG, the AFM-calculation
> will save us more than a fractor of 2 in computer time, since only spin-up is
> calculated and in addition the scf-convergence may be much faster. When I
> select the AFM-calculation, it asks me if the 1/1 , 1/2 ... atoms have the
> same spin density?  I do not know what it mean and how to select the answer
> (Y/N). In my calculation, I select No for all. Is it right?

Please update the code (I hope even the new version WIEN2k_05/1 will be 
ready soon). AFMINPUT has been replaced by a new version 8 month ago. It
will not ask these questions anymore, instead it works with symmetry and
grouptheory. 
It is preferable to supply a   struct  file of the nonmagnetic superstructure,
and afminput does all the rest automatically (in some cases or without
this struct file, you will be required to supply ONE symmetry operation,
which transforms these AF-atoms into each other.

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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