Have a look into the optimization script, you just change the case.inso files instead of the case.struct files
indeed, you have to create them by hand and you have to include some so specific things that may look like x symmetso # -c cp case.struct_so case.struct cp case.clmsum_so case.clmsum etc ..... and you may use save either with the case (name) of the inso files, some other extension, and/or into new directory using the appropriate switches for save_lapw Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [[email protected]] im Auftrag von Lukasz Plucinski [[email protected]] Gesendet: Freitag, 22. Juni 2018 11:25 An: [email protected] Betreff: [Wien] Changing magnetization direction Dear All, I made one slab calculation with SOC. I would like to make subsequents calculations but with few different magnetization directions (as defined in case.inso). I would like to have a separate directory for each magnetization direction. Could you let me know how to proceed to save time? Can I save_lapw, copy all these files to a new directory, restore_lapw in the new directory, do initso_lapw in the new directory, and start the SCF? Are there some other necessary steps? Best, Lukasz _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
