As you mention 'x lapw1' and 'x lapwso' (and not 'run_lapw -so'): is your goal to make a k-mesh test by inspecting convergence of the non-selfconsistent eigenvalues of the first scf-iteration as a function of k-mesh density? (this is indeed a reasonable alternative for a k-mesh test using converged scf results -- and much faster) In that case, you can monitor the eigenvalues with and without spin-orbit separately. I guess both should be converged in order to decide you have a good k-mesh.
Hence: x kgen (first input) x lapw1 x lapwso inspect case.output1 and case.outputso x kgen (second input) x lapw1 x lapwso inspect case.output1 and case.outputso etc. Stefaan Marcos Ver?ssimo Alves wrote: > Dear all, > > 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. > > 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... > > Thanks in advance, > > Marcos > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
