[Wien] BFGS minimization

[Jorissen Kevin]

Hi!
 
I'm planning to do some optimizations for structures with vacancies.  A good minimizer would be very useful for me.  I'd be happy to use and test your approach.
Good that someone is finally trying to make wien optimization better!!
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: L. D. Marks [mailto:L-marks at northwestern.edu] 
	Verzonden: di 2/24/2004 2:59 
	Aan: 'wien at zeus.theochem.tuwien.ac.at' 
	CC: 
	Onderwerp: [Wien] BFGS minimization
	
	

	I have coded a somewhat more robust BFGS miminizer from the
	PORT library (http://www-out.bell-labs.com/project/PORT/)
	into WIEN2K. It seems to work fine, and if anyone wants to
	test it (I have limited computer resources) contact me
	directly. It is currently implimented using the energy
	and forces (-fc), but I wonder if that is the right approach
	to use in all cases, particularly if approximations (for
	speed) are made with RKMAX/k-points etc. I'd be interested in
	comments (since I have limited experience) about how useful
	minimization on ||Force||, either full or just the HF forces
	might be, particularly if these converge faster with approximate
	RKMAX than the energy.
	
	-----------------------------------------------
	Laurence Marks
	Department of Materials Science and Engineering
	MSE Rm 2036 Cook Hall
	2225 N Campus Drive
	Northwestern University
	Evanston, IL 60201, USA
	Tel: (847) 491-3996 Fax: (847) 491-7820
	mailto:ldm at risc4.numis.northwestern.edu
	http://www.numis.northwestern.edu
	Nanocrystallography Workshop, http://ncem.lbl.gov/workshop.htm
	-----------------------------------------------
	
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