[Ifeffit] Missing ipot problem

rvv052 at mail.usask.ca rvv052 at mail.usask.ca
Mon Jul 4 18:57:57 CDT 2005

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

More information about the Ifeffit mailing list