[CP2K-user] [CP2K:22282] Re: Restarting a NEB Simulation

[Alex Espinoza]

This question needs to be answered

On Wednesday, May 25, 2022 at 1:29:28 AM UTC-4 timw... at hotmail.com wrote:

> 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
>
>
>

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