[CP2K-user] [CP2K:21002] Difficulty in optimizing geometries using Constrained DFT

['Akanksha' via cp2k]

Dear CP2K community,

I am trying to optimize geometries for the reactant and product states of 
an electron transfer reaction, where the movement of electron is being 
tracked by constraining charges using CDFT. The coordinates and 
wavefunction were restarted from a previous DFT PBE-D3 geometry 
optimization. However,  I have noticed for all of the test cases that 
reaching optimization criteria is very difficult. The charges take forever 
to optimize at each geometry step and sometimes start to give a drastically 
wrong number of valence electrons. 
Do you have any idea why this might be happening and if there is any way to 
speed up this process? I have tried these calculations with Becke/Hirshfeld 
partitioning schemes and BFGS/CG optimizers and ran into the same problem 
every time.

I have attached the zipped folder containing all the necessary files to run 
the calculation for your reference (cp2k.psmp -i energy_run.inp). 

Thank you all!

Regards,
Akanksha

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