To whom it concerns, I was just doing a volume optimization when I use the -o switch only the clm, scf, and struct files are saved but when I use the -o and -f switches, all input files are also saved (behaves like the new version) is this wanted ? I guess not, because in volume or other optimizations all those saved files are the same
For me it seems more practical when the template would suggest save_lapw -o -f ${i} instead of save_lapw -f ${i}_default otherwise one needs to change all names of the cases in the loop from case_vol___0.0 to case_vol___0.0_default, etc. if one likes to continue with different parameters and the preconverged clm's (-o is just to prevent that too many identical files are produced that are not needed) 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 _______________________________________________ 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