[CP2K-user] How to generate CP2K required EAM potential

li bingxin bingxi... at gmail.com
Wed Nov 11 10:37:03 UTC 2020


Dear CP2K users,

I am trying to do the global geometry optimisation using minima hopping method in CP2K. Because the system I studied is metal+H thus I need to use classical forcefield (embedded atom model potential) for accreting the calculation. However, I found the lammps EAM potential has different format from the CP2K required one. I found in the CP2K exercise, suitable EAM potential has been provided (https://www.cp2k.org/exercises:2015_cecam_tutorial:neb). Thus I was wondering where to find a suitable EAM potential in the CP2K required format or how can I generate one by myself?

I look forward to your reply

Best Regards,
Bingxin


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