[Wien] SCF stops after first iteration

Natalia Perkins Natalia.Perkins at lnf.infn.it
Wed Nov 5 15:38:22 CET 2003


  Dear wien Users,
I have already asked once but did not get an answer,
what can be the reason for  the following:
> 
>  
> I found that in case.outputst for Mn ion
> I got
>  TOTAL CORE-CHARGE:                  12.0006130153816
>  TOTAL CORE-CHARGE INSIDE SPHERE:    31.9476572588406
> 
> This is rather puzzling.
> 

Any idea? I would like to understand the origin which can give
this mistake in lstart.
Thanks in advance,
Natalia Perkins






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