UT theoretical chemistry code forum

Dear all,

I've successfully established a smooth transition path between POSCAR_initial and POSCAR_final. Now, I'm aiming to create a path between POSCAR_initial_supercell222 and POSCAR_final_supercell222, followed by running GSS-NEB in VASP. To generate POSCAR_initial_supercell222 and POSCAR_final_supercell222, I utilized the VESTA software based on POSCAR_initial (POSCAR_final). However, I've encountered an issue where the atoms in POSCAR_initial_supercell222 don't align with those in POSCAR_final_supercell222.

Could anyone advise on a method to generate supercells compatible with GSSNEB? I've attached the POSCAR_initial and POSCAR_final files along with a detailed description of my question.

Thank you very much!

It seems like this might be due to the ordering of the atoms. With the NEB (or GSSNEB) method, you nessecarily have to have a sensible correspondence between ordering of atoms in the initial and final states. I feel like I might be missing the point of the question, but from what I can see, it's up to you to define which atoms goes where and then the GSSNEB can give you the reaction path.

Thank you for your reply. I can ensure that the atom order in POSCAR_initial and POSCAR_final is correct. However, I don't know how to create supercells from POSCAR_initial and POSCAR_final while maintaining the correct atom ordering. I must first obtain supercells with matching atomic order because I need to create defects on these supercells next to study the impact of defects on phase transitions.