UT theoretical chemistry code forum

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...

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_...

Thank you very much!

Hi all, I am currently performing GSSNEB calculations in VASP 6.3.1. Upon achieving convergence, I have observed the presence of two local minima in energy along the migration path (please refer to the attached figure). Is this a reasonable result, or should we contemplate dividing the entire path i...