Search found 4 matches

by leiwy
Tue Nov 10, 2020 4:07 am
Forum: VTSTTools
Topic: SSNEB for 2D material
Replies: 5
Views: 3425

Re: SSNEB for 2D material

Dear Graeme,

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

Best wishes
Leiwy
by leiwy
Tue Nov 10, 2020 1:33 am
Forum: VTSTTools
Topic: SSNEB for 2D material
Replies: 5
Views: 3425

Re: SSNEB for 2D material

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
by leiwy
Tue Nov 10, 2020 12:58 am
Forum: VTSTTools
Topic: SSNEB for 2D material
Replies: 5
Views: 3425

Re: SSNEB for 2D material

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 usi...
by leiwy
Mon Nov 09, 2020 4:37 am
Forum: VTSTTools
Topic: SSNEB for 2D material
Replies: 5
Views: 3425

SSNEB for 2D material

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 opt...