UT theoretical chemistry code forum

Dear Prof. Graeme,

I am the new user of this field. I read your publication (J. Chem. Phys. 136, 074103). The test is Cd-Se solid-solid transformation. There are 2 proposed pathways (cell and atom dominated mechanism). In the term of technical work, how can the nebmake.pl distinguish between these pathways? If I understand correctly, the initial and the final structure are the same, only the paths are different. If I use the current nebmake.pl, nebmake.pl (POSCAR1) (POSCAR2) (NI). Which path that I will obtain?

Regards,

Aulia

Which path you get depends up on the cell shape and atom identity in the final state image. You can probably construct the two different final state structure corresponding to the two mechanisms. Then, the standard nebmake script can be used to construct an initial path for either mechanism.

Alternatively, you can contact Penghao Xiao who has example calculations for both pathways.