2D and 1D lattice optimization

GULP
1

Hi all,

I am looking at a set of transition metal dichalcogenide systems and trying to optimize their lattice coordinates with pGFN-FF.

initially I wanted to do ‘conv’ optimization but that doesn’t seem to optimize the lattice vectors so I am using ‘conp’.

compared to optimizing for a bulk 3D structure in the way VASP does, how much of a difference to the main lattice vectors x, y for slab, x for 1D does optimizing in 2D or 1D inputs make? Additionally, what about the use of the keywords ‘strain’, ‘ocell’ and ‘nobreathe’, ‘gwolf’ and ‘force_minimization’ with ‘ftol’ instead of ‘gtol’ for energy minimization? apologies if the questions are dumb, I am relatively new to using forcefields and have previously only used VASP for materials.

2

Your questions aren’t dumb, but they are research questions that you can address by studying the methods of published articles using this technique and also by doing your own systematic testing and calibration. So don’t forget to keep careful records of your results!