Hi all,<div><br></div><div>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.</div>
<div><br></div><div>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?</div>
<div><br></div><div>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?</div>
<div><br></div><div>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 :)</div>
<div><br></div><div>Best regards,</div><div><br></div><div>Marcos</div><div><br></div><div>---------------------------</div><div>Marcos Verissimo Alves</div><div>Post-doctoral Researcher</div><div>Universidad de Cantabria</div>
<div>Santander, Spain</div>