[Wien] Three doubts

[Marcos Veríssimo Alves]

Thanks Xavier! Two to go ;)

Marcos

On Thu, Aug 26, 2010 at 6:23 PM, <Xavier.Rocquefelte at cnrs-imn.fr> wrote:

> 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
>>
>>
>
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