I want to fit Buckingham potential parameters for an oxide system using oxygen vacancy formation energy which is available in experiment as well as DFT. I am aware about energy/reaction tags under the observable section in GULP manual. Can I use those tags to fit potential parameters by using vacancy formation energy? If yes, can anyone send me a snippet of the input file?
Hi Subbamoy
You can fit a defect energy computed from the difference in energy for 2 configurations using “reaction”. Just put the configurations you use to compute the defect energy manually into your input and then use “reaction” to define the reaction energy as an observable, just as you would if computing it by hand.
Regards,
Julian
PS A snippet from an input file would be “dump fit.res” from the last line.
