Dear Sirs, During the DOS calculation, the integration of the curve is automatically written in the case.outputt file. When one is interested in the integral of a specific energy interval, the smaller the DE in case.int, the more accurate the energy interval will be (and so the better the integral will be). However, I know that the value of DE cannot be arbitrarily small, so I would like to ask you what is the best procedure to find the smaller DE which is physically meaningful and also the best Gauss broadening for a specific DE.
Thank you very much. Best regards, Marcelo _______________________________________________ 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
