Dear experts I am trying a test case to learn the correct procedure to check local minima. Dear experts
I am sending this followup questions related to my previous post on " electron occupancy in dmatup/dn" in the mailing list. In the firt step I finished a "runsp_lapw" and saved. I checked case.dmatup/dn and they were empty. Then "runsp_lapw -orb -dm" is employed. the dmatup/dn both have values similar to the one in my previous email. I believe this work flow is corresponding to a random localization. I appreciate your support on following questions: (1) If I want to fix initial density matrix, is this the correct place to do it? Is the only file I have to edit case.dmatup/dn? Or, do I have to do that without trying a random PBE+U as I have done? But in that case since the case.dmatup/dn from PBE is empty, I wonder how to create that file correctly. (2) If I need to include Spin orbital coupling, how I should proceed after this? (3) In my case I expected to have d-orbital electrons. But I do not see them in the case.dmatup/dn. Are there any special flow to find d-matrix in the output? Thank you in advance Prasad _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
