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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100827/d8637de0/attachment.htm>
