Search found 4 matches

by JXToronto
Mon Apr 08, 2024 12:10 am
Forum: VTSTTools
Topic: How to creat supercells in GSSNEB
Replies: 2
Views: 63749

Re: How to creat supercells in GSSNEB

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 ...
by JXToronto
Sat Mar 16, 2024 10:01 pm
Forum: VTSTTools
Topic: How to creat supercells in GSSNEB
Replies: 2
Views: 63749

How to creat supercells in GSSNEB

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 ...
by JXToronto
Fri Nov 17, 2023 12:23 am
Forum: VTSTTools
Topic: GSSNEB
Replies: 2
Views: 42978

Re: GSSNEB

Thank you very much!
by JXToronto
Thu Nov 16, 2023 2:07 pm
Forum: VTSTTools
Topic: GSSNEB
Replies: 2
Views: 42978

GSSNEB

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 ...