How to read DYNAMO setfl format file for EAM potential

GULP
1

Dear Prof. Julian,

I am sorry to bother you.
I wish to obtain eigenvectors and frequencies for the amorphous SmCo5 system at the gamma point. I currently have EAM potential in DYNAMO setfl format from the following paper (Luo et al. Mat. Sci. and Eng., 785, 139340, 2020, 10.1016/j.msea.2020.139340).
However, the command “eam_functional numeric” seems to require DYNAMO funcfl format. I wish to kindly inquire whether it is possible to use setfl format directly in GULP or if it is necessary to convert data from setfl to funcfl format?
Thank you in advance.

Yours sincerely,
Chirag

2

Dear Chirag,
I’m afraid I’m not an expert on DYNAMO formats, but if the file is not in the form supported by GULP you’ll have to convert it to the one that is. The alternative is to see if anyone has added the potential to OpenKIM. If they have, then just build the code with OpenKIM and you can use it via this option.
Regards,
Julian

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