[Wien] mini parameters

[Jorissen Kevin]

It's the 1.0's you have to increase, eg to 3 or even 5 (but check the forces regularly to make sure your calculation doesn't diverge).
 
kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Michael Gurnett [mailto:michael.gurnett at kau.se] 
	Verzonden: za 2/21/2004 8:11 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] mini parameters
	
	
	I have one Li atom and 34 Ge atoms that are minimising. However, the changes on the force of this Li atom are only of the order 0.05 Ryd/angstrom between each iteration. I'm using the following in the Newton mathod for this atom
	 
	1.0    1.0    1.0    0.6 
	 
	is it better to increase the 0.6 value to 0.8 (tried this before without much succes) or can I increase the 1.0 values to higher values. I'm a little confused as in the UG it talks about changing step size from default 5.0 to 3.0 (page 138), However my inM file never had a default of 5.0 (it was 1.0). So I'm wondering if this TiO2 example is for an older version and was never updated
	 
	best wishes
	 
	Michael
	 
	P.S
	 
	Is there going to be a workshop this year, and if so where?

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