[Wien] Three doubts

[Xavier.Rocquefelte at cnrs-imn.fr]

Dear Marcos,

I will reply to the technical question (the first one). You simply  
have to go into the script x_lapw. The def files are generated by this  
script.

Regards

Xavier


Marcos Veríssimo Alves <marcos.verissimo.alves at gmail.com> a écrit :

> 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
>