[ase-users] Structure Optimization in NEB via Vasp

[Dennis Trujillo]

Hello *, 

I am running a NEB calculation via the Vasp calculator, utilizing the BFGS optimizer. The initial structure is not converging and no information is being written to the trajectory file after ~700 ionic steps. The initial structure used was relaxed using Vasp manually outside of ASE. Any ideas as to how to make this structure converge faster? Attached is my script. 

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Thanks
-Dennis