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Dear Marcos,<br>
<br>
In my point of view you do not need to modify the script file. You have
to redo the SCF convergence for each k-mesh using a command like:<br>
<br>
runsp_lapw -so<br>
<br>
In such a way the spin-orbit calculation will be done in a correct and
SCF way. <br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
Marcos Veríssimo Alves a écrit :
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Dear all,
<div><br>
</div>
<div>I have finished the scf cycle for Bi2Te3, non-spin-polarized and
with spin-orbit interaction included, and now I have a doubt in how to
perform the calculation of the eigenvalues with denser and denser
k-meshes. Basically, I want to perform a convergence study on the
number of k-points in the IBZ wedge to try and reproduce the results
of the PRB article of Scheidemantel et al, PRB 68, 125210 (2003) and
Madsen and Singh, CPC 175 (2006) 67-71.</div>
<div><br>
</div>
<div>Normally (please correct me if I'm wrong) if there weren't
spin-orbit, it would simply be a matter of generating denser k-meshes
using kgen, and for each of them issuing "x lapw1". However, now that I
have spin-orbit, should I issue "x lapwso" right after "x lapw1" ? I
have issued "x lapw1" but the only file that changes is Bi2Te3.energy.
It seems logical to me that I should issue x lapwso as well but I am
still a bit unsure, and I want to be certain of the correct procedure
to be followed without the interface, since I guess it'll be more
straightforward to run it in the IBM machine we have at our disposal by
inserting the correct commands in the script file...</div>
<div><br>
</div>
<div>Thanks in advance,</div>
<div><br>
</div>
<div>Marcos</div>
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