[Wien] Force at the atoms

[Jorissen Kevin]

do 'touch .minstop' in the working directory.  This creates an (empty) file .minstop, which tells mini to stop when the current scf calculation is finished.
If that's not fast enough for you, just kill it directly.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Bing Zhou [mailto:umbingz at cc.UManitoba.CA] 
	Verzonden: ma 2/9/2004 12:34 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: wien at zeus.theochem.tuwien.ac.at 
	Onderwerp: [Wien] Force at the atoms
	
	

	Dear All,
	
	The forces at the atoms in case.scf.mini is around 1.0 now, I think it is
	good enough and want to stop the Minimization, so where can I change the
	convergent conditions to stop the Minimization calculations?
	
	Thank you in advance!
	
	
	Bing Zhou
	Dept. of Geol. Sc.
	The Univ. of Manitoba
	Canada R3T 2N2
	Tel: (204)474-8395
	
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