[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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