[Wien] NWTMIN error

Jorissen Kevin Kevin.Jorissen at ua.ac.be
Fri Jan 16 17:48:54 CET 2004

Tolx is some parameter in the mini program.  You can change it and recompile.

	-----Oorspronkelijk bericht----- 
	Van: Leonardo Pisani [mailto:pisani at itp.uni-frankfurt.de] 
	Verzonden: vr 1/16/2004 5:27 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	Onderwerp: [Wien] NWTMIN error

	Dear Wien Users,
	I am running  geometry minimizion runs for different lattice parameters and
	some of them stops with following error message
	 'NWTMIN' -   stop  after  maxstp  in mini-run
	 'NWTMIN' -   stp.le.tolx
	 'NWTMIN' -    tolx =        0.000500                                        
	 'NWTMIN' -    stp  =        0.000207                                        
	 'NWTMIN' -   possible reason: muffin-tin radii too large
	 'NWTMIN' -    stpmax =        1.000000                                      
	Does anyone know what stp could be?
	The increment (step) of the minimazion variable is for the last 2 iterations
	0.62648-0.62585 =0.00063
	Thank you a lot.
	Leonardo Pisani.
	Wien mailing list
	Wien at zeus.theochem.tuwien.ac.at

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