[Wien] convergence in afm calculations

[Lyudmila Dobysheva]

>   I use commandline "runafm_lapw -in1org -in1new3 -qtl 0.05 -cc 0.0001 -NI". 
> 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
For example, the line from the dayfile
:CHARGE convergence:  0 0.0001 .0000768
means that DIS=.0001768 that is larger then 0.0001
:DIS=:CHARGE + 1
If you have such situation - follow the advise of Stefaan (add '-i 100')

If another:
> analysis shows me that :DIS become gradually smalller and smaller
To which values? If less than 0.0001 send us the example from the dayfile and 
the :log file.

> by reaching last convergence limit lower than 0.0001
So, my guess is that you are speaking about :CHARGE from dayfile, not DIS.

> My second question is that where I should save the second runsp calculation? 
Where you wish. Maybe in the directory marked as "_2"

Best wishes
Lyudmila Dobysheva
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