Fitting potential parameters

GULP
1

Hello GULP team，

I want to fit potential parameters for PZT.I adopt the core-shell model and non-harmonic spring potential.
my question is that how to avoid coulomb interaction between the core and shell of the same atom.

Thanks in advance!
Xiaohan

2

Hi Xiaohan,
This is automatically taken care of. See “cuts” in the help text and manual for details.
Regards,
Julian

1 Like
3

Thanks a lot！