[Wien] convergencein afm calculation

[Stefaan Cottenier]

Do 'runafm_lapwh -h' and look what is the default value for the -i 
switch (probably 20, which is lower than the default value of 40 for 
runsp_lapw -- seems to be something small that was not updated). Just 
add '-i 100' or so to your command line.

Stefaan

> Dear all users,
> I 'm doing an afm calculation. I use this commandline "runafm_lapw 
> -in1org -in1new3 -qtl 0.05 -cc 0.0001 -NI". the converge goes well but 
> before convergence to .0001 at 20th itteration my scf sycle stops.I 
> save it in a directory and continue with runsp calculation then the 
> convergence limit goes lower than 0.0001 at 20th itteration but I can 
> not see any 1 1 1  which shows that the convergence is finished in the 
> last itteration in STDOUT. analysis shows me that :DIS become 
> gradually smalller and smaller and the :MMTOT is zero in all 
> itterations in both of these executes
>  I want to know that my calculation is correct or not and whithout 
> showing 1 1 1 in last itteration in STDOUT, by reaching last 
> convergence limit lower than 0.0001, is my calculation converged or not?
> My second question is that where I should save the second runsp 
> calculation?
> I'm so Interested to your answeres.
> Regards,
> Najmeh Soltani
>
> ------------------------------------------------------------------------
> Sick sense of humor? Visit Yahoo! TV's Comedy with an Edge 
> <http://us.rd.yahoo.com/evt=47093/*http://tv.yahoo.com/collections/222>to 
> see what's on, when.
>
>------------------------------------------------------------------------
>
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  
>


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm