[Wien] optimization/minimization

[Travis Sefzik]

Hello WIEN users,

I was wondering if anybody could confirm that the below steps are 
performing the tasks that I desire.


If I would like to perform a force minimization:

	init
	run -fc x   (where x is where I am telling WIEN to converge)
		-- now inspect
	min

the above should provide me with an optimized structure via force 
minimization


Alternatively, energy minimization could be achieved as such:

	init
	run -ec x   (where x is where I am telling WIEN to converge)
		-- now inspect
	min
	

This question has been presented mainly to ask if the energy 
minimization through energy convergence follows the same procedure (as 
I have become accustomed to thinking about minimization with respect to 
energy, not force minimization thus far).  If this is correct that I 
can go about minimization with energy convergence, has anybody noticed 
any drawbacks to using this approach?

Thank you,
Travis





---
Travis Sefzik
Grandinetti Group
Chemistry Department
The Ohio State University
100 W. 18th Ave.
Columbus, OH 43210

phone: (614) 292-8064
fax: (614) 292-0559
email: tsefzik at chemistry.ohio-state.edu