Hello,
I’m new to GULP and by searching for literature for the buckingham parameters I stumbled upon the built in libraries. For example, i saw that there should be a oxide.lib or metal.lib but i couldn’t find them?
Is there somewhere obvious where i can find them or are they not existent at all?
Best Regards,
Franziska
Hi Franziska
There are libraries for oxide and metals in the directory that comes with GULP. However, because there are multiple different models for oxides or metals then the names reflect the authors of the potentials. For example, if you look inside catlow.lib or bush.lib you’ll find potentials for some oxides. So you need to choose which force field parameters you want to use and find the appropriate library.
Regards,
Julian