[Wien] problem with energy convergence

[Stefaan Cottenier]

> > :DIS  :  CHARGE DISTANCE       0.3933245
> > :DIS  :  CHARGE DISTANCE       0.3875391
> > :DIS  :  CHARGE DISTANCE       0.3743100
> > :DIS  :  CHARGE DISTANCE       0.3718883
> > :DIS  :  CHARGE DISTANCE       0.3729222
> > :DIS  :  CHARGE DISTANCE       0.3450249
> > :DIS  :  CHARGE DISTANCE       0.3055749
> > :DIS  :  CHARGE DISTANCE       0.2449718
> > :DIS  :  CHARGE DISTANCE       0.2294169
> > :DIS  :  CHARGE DISTANCE       0.2018121

Your charge distance is nicely becoming smaller, and that's what matters. I
don't see any problem here, just continue.

> > Also is it possible to continue the SCF calculations after 20
iterations.

Give '-i 50' as option to continue up to 50 iterations (or any other
number). See 'run -h' output to have an overview of all options, or look in
the UG.

Stefaan