[Wien] problem with energy convergence

[Jorissen Kevin]

Actually, if one just wants to go to a better energy convergence, and no parameteres have been changed, I don't see the point in saving the calculation.  If you want to delete the broyden files, you can do that without saving.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Marco Schowalter [mailto:Marco.Schowalter at ua.ac.be] 
	Verzonden: zo 3/14/2004 12:47 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: Re: [Wien] problem with energy convergence
	
	

	Steven Homolya wrote:
	> On Fri, 12 Mar 2004 07:14 pm, Marco Schowalter wrote:
	>
	>>>>Also is it possible to continue the SCF calculations after 20 iterations.
	>>
	>>You can call run_lapw again. You then have further 20 iterations, Or you
	>>can call e.g. run_lapw -i 30. The -i Option
	>>allows you to enlarge the number of maximum iterations.
	>>
	>
	>
	> But remember to run save_lapw before rerunning run_lapw, e.g., run
	>
	> save_lapw stage-1
	>
	> before running run_lapw for the second time.
	
	Thank you very much for the advice. Saving the calculation is always a
	good idea.
	
	>
	> Steve
	>
	> PS
	>
	> I believe this is not made clear enough in the UG. I know there is notes to
	> the effect of "always save the calculation", but w/o much explanation. Maybe
	> a brief howto-continue SCF calculation section would help. Or an addition to
	> the FAQ and perhaps including an updated FAQ within SRC_usersguide_html with
	> each new release ...
	>
	
	However, it is clearly mentioned in the UG on page 21.
	
	Best regards
	
	Marco
	
	
	
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