[Pw_forum] Pseudo-potential cutoff recommendations

[JR Schmidt]

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