[Wien] Three doubts

[Marcos Veríssimo Alves]

Dear Prof. Blaha,

Thanks for the answers.

Either you change the x_lapw script, or, more simple,
> create the uplapw1.def and dnlapw1.def files once   (x lapw1 -up/-dn -d)
> edit up/dnlapw1.def ach change the path to the output1up/dn file
> run:  lapw1(c) uplapw1.def


I found the line where the def file was created, it was a simple matter to
change the line to make the output stay in the scratch directory. However, I
never noticed that one could only create the def file - my fault here...


> You don't need to run initso for k-convergence tests again. Just do it
> once, and afterwards do:  x kgen -so


I actually tried this after running a complete initso cycle, but it gave me
an error, saying it could not open the file case.ksym .


> If you know the magnetization direction from exp, then use it in your calc.
> Otherwise you should in principle test various possibilities.
> Fortunately, when the elements are not too heavy and the structure is not
> very anisotropic, you may not see much difference in a "bandstructure",
> since the magnetocristalline anisotropy usually ranges from a few  mRy to
> even only a few microRy !!
>

Just a bit more of bothering on this topic: are there any guidelines or
principles for choosing it, so as to restrict the number of possibilities?
In my case, I don't have any experimental input, since it's a material we
are proposing theoretically. Is there any way of finding out the direction
of the magnetization in the Wien2K output files when spin-orbit is not used,
so that I could use it as a first approximation to the magnetization axis?

Thanks,

Marcos

---------------------------
Marcos Verissimo Alves
Post-doctoral Researcher
Universidad de Cantabria
Santander, Spain
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