Dear all,
I am new to Gulp, I have installed it and trying to find elastic constants for our sample. I am not getting how to extract species, buckingham and spring value from the cif file. I have referred library values for these, Is it right? yet, I am getting core shel distance greater than cutoff value, Is it required to refine the coordinates? Kindly help
You are right - the CIF only gives the structure which is the information from diffraction, while interatomic potential parameters are a choice for the user and can be obtained from libraries, the literature or fitted. There has already been discussion of core-shell issues on the forum and so it would be worth reading through previous posted to learn from this info. The bottom line is that this means there is most likely a mistake in your input (or incomplete/inappropriate potentials).
Thank you for your information sir…