Order of atoms in generated path by IDPP solver

[materialsvirtuallab]

Order of atoms in generated path by IDPP solver

[Zhuoying]

@goodwilling
Thanks for your feedback. One simple solution is you add selective_dynamics to Poscar after you generated the NEB inputs.
In NEB calculations, we need to ensure the mobile species (vacancy or interstitial) are in the same place for each image. An easy way to do this is by moving the hopping atoms to the beginning of structures(that is what our get_endpoints_from_index code did). However, when writing out the inputs, the same species will be put together in your POSCAR to avoid duplicate pseudopotential in POTCAR.
Hope this could solve your issue.
If not, pls feel free to send us your structures and we will take a look at it.