[Wien] internal change-RKMAX

[Jorissen Kevin]

Check the matrix size of your calculation (in ANALYSIS in w2web, choose RKM) against the compilation limit NMATMAX.  If they are approximately equal, and if your hardware (memory) allows for it, then you can get rid of the 'internal change' by recompiling the code through siteconfig, using a larger NMATMAX.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: rosangela de paiva [mailto:rdepaiva at dedalus.lcc.ufmg.br] 
	Verzonden: vr 11/14/2003 9:07 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] internal change-RKMAX
	
	


	Dear  Wien users,
	
	I have a question. Why does the program change the RKMAX  I Choose?
	For instance, I specify Rkmax=7.0 and it uses the 6.51, when calculating
	a cell with 2 atoms. If I specify 9.00 for the same cell it uses  8.7.
	
	There is no way to get rid of this internal change?
	
	Best regards,
	
	Rosangela de Paiva
	
	
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