4 Jul
2005
4 Jul
'05
11:57 p.m.
I was able to fix the problem with too many atoms, but then I get another error. It says: No atoms or overlap cards for unique pot 1 Cannot calculate potentials, etc. I know that this problem occurs because potentials 0, 2, 3, 4, 5, and 7 exist in the ipot coloumn, but I do not have a 1 potential (or a 6 potential as I found out by assigning a 1 potential to one of the other atoms). I never encountered this problem with ifeffit during my other calculations, so I am wondering what it means and what I can do about it. Remko van den Hurk