[QE-users] Path of NEB calculations crosses through negative energies compared to initial structure

[Chirantan Pramanik]

Dear All,

I am running NEB calculations for vacancy migration in a charged supercell and the path crosses through negative values. Is it scientific to report this in journals? When I run the same cell as a neutral cell (though that is unrealistic), this does not happen, and the path has minima at both endpoints.

Regards,
Chirantan Pramanik



Chirantan Pramanik
Postdoctoral Researcher
Dept. of Earth and Planetary Sciences
Weizmann Institute of Science
Rehovot, Israel
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