Restarting a NEB Simulation

[timw...@hotmail.com]

Dear CP2K Users,

I want to restart my CI-NEB simulations, but I found that it will always give me a warning as shown in the screenshot attached. It says the wavefunction restart file does not exist. Indeed, I could not find it in the files generated. However, the weird thing is that in the input file, I did mention "WFN_RESTART_FILE_NAME NEB_gluc_fruc_gC3N4-RESTART.kp". Personally, I think the problem is that instead of generating one restart file for the wavefunction, it generates several wavefunction restart files for each replica, where the names of these files follow the following format "NEB_gluc_fruc_gC3N4-BANDX-RESTART.kp" (X is the number of the replica, i.e. 1, 2, 3, ...). I'm wondering if someone knows how to restart NEB simulations using the previously generated wavefunctions? Currently, although I can restart it, it will always use ATOMIC GUESS which is inefficient.

Best,

Tim

[Alex Espinoza]

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