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 Ver?ssimo Alves <marcos.verissimo.alves at gmail.com> a ?crit?: > 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 >
