[CP2K-user] [CP2K:21939] Constrained DFT-MD

[Hasan Tunçer]

Hello,

I’m running constrained DFT-MD in CP2K and trying to reduce a bond distance 
from 3.00 Å to 1.50 Å in two steps.

   - 
   
   Step 1 (3.00 → 2.25 Å): worked as expected.
   - 
   
   Step 2 (2.25 → 1.50 Å): I restart from the step-1 run, but the distance 
   stays at 2.25 Å throughout and never moves toward 1.50 Å
   
What might be the reason for that? Please find the input file as attached.

Regards,
Hasan

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