[Wien] iteration-number

[Jorissen Kevin]

I think we can go up to 999 iterations since the release of wien2k_02.
 
Kevin.
 

	-----Original Message----- 
	From: Torsten Andersen [mailto:thor at physik.uni-kl.de] 
	Sent: Tue 4/20/2004 2:21 PM 
	To: wien at zeus.theochem.tuwien.ac.at 
	Cc: 
	Subject: Re: [Wien] iteration-number
	
	

	issue a "save_lapw -d 1st99" to save the calculation in the directory
	1st99, and then simply restart it.
	
	Best regards,
	Torsten Andersen.
	
	ÿffffb4ÿffffe4ÿffffd3ÿfffff1 ÿffffb9ÿffffa2 wrote:
	> Dear all:
	>         I remember in our guide book p88 it said the iterations in the
	> scf file must not be greater than 99. But when the iterations reach 99,
	> the calculation has not converged, How to do with this?
	> Best regards
	>
	>
	> ------------------------------------------------------------------------
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	--
	Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
	AG Hübner, Department of Physics, Kaiserslautern University, and
	Condensed Matter Theory Group, Department of Physics, Uppsala University
	Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/
	
	
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