[Wien] Three doubts

[Marcos Veríssimo Alves]

Hi all,

Great that the list is back! I have three doubts, which I would like to ask
you knowledgeable people. I have to diagonalize the Hamiltonian of a system
with an increasingly number of k-points, given a well-converged density
matrix/charge density, for which I have performed calculations using hybrid
functionals and spin-orbit coupling, up to 128 processors, with parallelism
over k-points.

1) My first question is rather technical. It might sound a bit strange, but
for technical reasons: since I only have to diagonalize the Hamiltonian, and
all I have to do is to run x lapw1 -up/dn, I would like to write the
eigenvalue files on the scratch directory, together with the vector files.
Is it too complicated to modify the appropriate script to write the
eigenvalue files to create a up(dn)lapw1_xxx.def file with the eigenvalue
files on scratch? If so, could you indicate me the appropriate script, and
which lines to change?

2) My second question is about the execution of initso_lapw. Since I have to
run the diagonalization for different numbers of k-points, I'd like to make
a job in which klists with increasing numbers of k-points are generated
automatically using initso_lapw, and then the calculation is run until a
desired number of k-points is reached. Is there any way of running
initso_lapw in batch mode, just as it is possible with init_lapw?

3) My third question is conceptual. I have asked it before on the list, but
there was no answer, and I still could not find the answer anywhere, so here
it goes again. I am doing spin-orbit coupling calculations on a
spin-polarized system, and I am still in doubt as to the criteria to choose
the magnetization axis for the SOC calculation. Should the magnetization
axis be chosen parallel to the actual magnetization of the system? I have
seen in the list that if we perform calculations for different axis, we can
have a measure of the magneto-crystalline anisotropy of the system, so I am
a bit unsure of how to actually perform the calculation. For the moment, I
have chosen the default configuration proposed by initso_lapw, but for the
moment I am not willing to calculate the magneto-crystalline anisotropy,
just the eventual differences in the results when SOC is added. Now, is
there such a thing as "the correct magnetization axis for spin-orbit
coupling"? If yes, how should I choose it? This is a rather new subject for
me, so I'd appreciate any very patient answers :)

Best regards,

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/20100826/f2d165e4/attachment.htm>