Is there an simple mechanism that can be used to estimate a reasonable cutoff energy for a given pseudo-potential? I realize that these values need to be checked for convergence, but I would like to at least get a reasonable starting point. It appears that there are fields stored in the pseudo-potential files that are supposed to give "reasonable" defaults for both the wavefunction and density KE cutoffs, but they seem to be always zero in every case I have checked.
I'm guessing a possible answer is to run a calculation on the isolated atom for each atom type. However this seems like something that would have been done previously for each pseudo-potential and tabulated somewhere. Please forgive me if this question comes up frequently, but I couldn't find an easy mechanism to search the archives. -- J.R. Schmidt Assistant Professor of Chemistry Room 8305D Department of Chemistry University of Wisconsin-Madison 1101 University Ave Madison, WI 53706 Phone: (608) 262-2996 Fax: (608) 262-9918 E-mail: schmidt at chem.wisc.edu http://www.chem.wisc.edu/people/profiles/schmidt.php
