To add, I was earlier advised to check the extrapolation for the input file. If I understand properly, the extrapolation is the max_limit value. I had extended the min and max limits from 0.2 - 0.4 to 0 - 1.0. This didint really help. Is there any other way to control extrapolation?
On Monday, April 15, 2019 at 12:05:09 PM UTC-4, Akash Banerjee wrote: > > Dear Votca Developers , > > I just want some help to understand the following issue. > > *No valid value found in bond_2.dpot.pure_ibi at > /usr/share/votca/scripts/inverse/potential_shift.pl > <http://potential_shift.pl> line 87.* > > Please advice me on what I can do to resolve the above. > > Thank you for your help! > > Kind Regards, > Akash > -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
