How to creat supercells in GSSNEB

Vasp transition state theory tools

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JXToronto
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Joined: Thu Nov 16, 2023 1:50 pm

How to creat supercells in GSSNEB

Post by JXToronto »

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!
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graeme
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Re: How to creat supercells in GSSNEB

Post by graeme »

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.
JXToronto
Posts: 4
Joined: Thu Nov 16, 2023 1:50 pm

Re: How to creat supercells in GSSNEB

Post by JXToronto »

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.
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