UT theoretical chemistry code forum

Dear Graeme,

Thanks a lot for the efforts from you and your colleagues. We appreciate it so much!

Best wishes
Leiwy

Dear Graeme,

By the way, I found a twodim_flag hiding in chain.F which set the z component of stress to zero. So this function has already been realized in VTST code?

Best
Leiwy

Dear Graeme,

Thanks a lot for your reply. I will look into ASE for a solution following your first suggestion. As for the second one, it seems using NEB method provided by VASP itself works for 2D material if the constr_cell_relax.F is modified. But I'm also interested in if we can realize it by ...

Dear experts,

In VASP, we can optimize the lattice (only xy direction) and atomic positions of a 2D material through modifying the constr_cell_relax.F file. However, it seems this trick does not work if we turn the SSNEB on to study the phase transition of a 2D material (the z direction would be ...