Hello,
I am trying to implement NEB method for a solid electrolyte material to calculate the energy barrier for diffusion of a particular type of ion in the system. Apparently the ‘EBF’ is giving the desired value. But I need to plot the energy profile for the diffusive ion. The output file is writing the potential energy for the whole system as a function of the reaction coordinates while I am expecting it to write the ‘PE’ for the selected ion. Definitely I’m doing something wrong here. Can anyone help me out of this !
Hello,
I am trying to implement NEB method for a solid electrolyte material to calculate the energy barrier for diffusion of a particular type of ion in the system. Apparently the ‘EBF’ is giving the desired value. But I need to plot the energy profile for the diffusive ion. The output file is writing the potential energy for the whole system as a function of the reaction coordinates while I am expecting it to write the ‘PE’ for the selected ion. Definitely I’m doing something wrong here. Can anyone help me out of this !
Usually, one needs the energy of the entire system to get the barrier from NEB…
But if you want the variation of the energy of some atoms in particular, you might want to print in the LOG the corresponding energy, and post-process the log.* to extract the profile.
Julien