[Wien] problem with energy convergence

[Marco Schowalter]

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