[Wien] problem with energy convergence

[Steven Homolya]

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.

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 ...

-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University, VIC 3800
Australia
Tel: +61 3 9905 3694
Fax: +61 3 9905 3637