[Wien] MAE; S-O calculation

[Peter Blaha]

> What I am trying to do is that I want to calculate the
> difference in energy between two magnetization
> directions [001] and [111] of Fe bcc.

As far as I know there are several calculations of the magnetocristalline
anisotropy for Fe, Co and Ni in literature. The problem is, that these
values are extremely small (micro Ry) and require a k-mesh of several
100000 k-points (and even then it might not be converged.). Freeman etal
even "invented" the "state-tracking method" (what ever this is ?) to get
some numerical stability.
In addition I think to remember, that the magnitude (too big) but even the
sign of it does not fit experiment for all/some of those 3 elements.

With respect to technical details:
Just make sure that you "initso" always using the cubic struct file and
not from a previous low symmetry (e.g. M || 100) setup.

>  3. In the total enegy, if I want to use 8 digits
> (instead of 6) in the decimal part then where I can
> modify it in the code wien2k?

You must change all write statements to the scf files which concerns
parts of E-tot:
lapw0    :DEN
lapw2    :SUM
lcore    :1S   , 2S and so on
mixer    :ENE       and check all "reads" of the above quantities

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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