Dear Peter or someone else who has a solution, where can I find the number of iterations that is printed in the case.scf, for example :ITE983:983. ITERATION
it seems this number is somewhere stored from previous scf cycles and then used when a calculation is retarted or continued (probably with other parameters) in some cases this is helpful, in others, e.g.: optimization, it is rather confusing I like to reset it during optimize, otherwise it will add the numbers up at each new volume (structure) and reaches after a while "unreal" numbers as in the example above. That is, I like to start always with iteration 1 for each new volume (structure) such that I can see directly how many scf cycles it took for each. 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
