How to perform FFEM(full free energy minimization) calculations in GULP?

GULP
1

Dear Users

How can I perform Full Free Energy Minimization (FFEM) as described in the GULP manual p.81 using GULP 6.0?
The cited paper states that FFEM was performed using GULP.
https://pubs.acs.org/doi/full/10.1021/jp980396p

スクリーンショット 2022-09-22 18.24.44
スクリーンショット 2022-09-22 18.24.441296×1036 205 KB

Please guide, how this can be achieved.
Best Regards,
Takuya

2

Hi Takuya,
To perform the full free energy minimisation you just need to add the keyword “free” to “opti conv” or “opti conp” that you are using for a normal optimisation. To get the ZSISA form (which is the recommend method) then add “zsisa” as a keyword. Of course you need to converge the phonon sampling as well using the “shrink” option.
Regards,
Julian

3

Thanks for your reply.
I will try to do as you have taught me as soon as possible.