Thanks Xavier! Two to go ;)<div><br></div><div>Marcos<br><br><div class="gmail_quote">On Thu, Aug 26, 2010 at 6:23 PM, <span dir="ltr"><<a href="mailto:Xavier.Rocquefelte@cnrs-imn.fr">Xavier.Rocquefelte@cnrs-imn.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Dear Marcos,<br>
<br>
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.<br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
Marcos Veríssimo Alves <<a href="mailto:marcos.verissimo.alves@gmail.com" target="_blank">marcos.verissimo.alves@gmail.com</a>> a écrit :<div><div></div><div class="h5"><br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi all,<br>
<br>
Great that the list is back! I have three doubts, which I would like to ask<br>
you knowledgeable people. I have to diagonalize the Hamiltonian of a system<br>
with an increasingly number of k-points, given a well-converged density<br>
matrix/charge density, for which I have performed calculations using hybrid<br>
functionals and spin-orbit coupling, up to 128 processors, with parallelism<br>
over k-points.<br>
<br>
1) My first question is rather technical. It might sound a bit strange, but<br>
for technical reasons: since I only have to diagonalize the Hamiltonian, and<br>
all I have to do is to run x lapw1 -up/dn, I would like to write the<br>
eigenvalue files on the scratch directory, together with the vector files.<br>
Is it too complicated to modify the appropriate script to write the<br>
eigenvalue files to create a up(dn)lapw1_xxx.def file with the eigenvalue<br>
files on scratch? If so, could you indicate me the appropriate script, and<br>
which lines to change?<br>
<br>
2) My second question is about the execution of initso_lapw. Since I have to<br>
run the diagonalization for different numbers of k-points, I'd like to make<br>
a job in which klists with increasing numbers of k-points are generated<br>
automatically using initso_lapw, and then the calculation is run until a<br>
desired number of k-points is reached. Is there any way of running<br>
initso_lapw in batch mode, just as it is possible with init_lapw?<br>
<br>
3) My third question is conceptual. I have asked it before on the list, but<br>
there was no answer, and I still could not find the answer anywhere, so here<br>
it goes again. I am doing spin-orbit coupling calculations on a<br>
spin-polarized system, and I am still in doubt as to the criteria to choose<br>
the magnetization axis for the SOC calculation. Should the magnetization<br>
axis be chosen parallel to the actual magnetization of the system? I have<br>
seen in the list that if we perform calculations for different axis, we can<br>
have a measure of the magneto-crystalline anisotropy of the system, so I am<br>
a bit unsure of how to actually perform the calculation. For the moment, I<br>
have chosen the default configuration proposed by initso_lapw, but for the<br>
moment I am not willing to calculate the magneto-crystalline anisotropy,<br>
just the eventual differences in the results when SOC is added. Now, is<br>
there such a thing as "the correct magnetization axis for spin-orbit<br>
coupling"? If yes, how should I choose it? This is a rather new subject for<br>
me, so I'd appreciate any very patient answers :)<br>
<br>
Best regards,<br>
<br>
Marcos<br>
<br>
---------------------------<br>
Marcos Verissimo Alves<br>
Post-doctoral Researcher<br>
Universidad de Cantabria<br>
Santander, Spain<br>
<br>
</blockquote>
<br>
<br></div></div><div><div></div><div class="h5">
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