[Wien] energy convergence respect to k-points

[Peter Blaha]

> what is the reason why  in an LDA calulation and in an LSDA calculation (for 
> the same compound and having the same remaining parameters)
>  the energy convergency with respect to the number  of k-points is different, 
> specifically LDA converges slower than LSDA?

Bad luck!

Often, when a compound wants to be magnetic, the nonmagnetic solution would
have a high DOS at EF and such situations require a large number of k-points.

                                      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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