[CP2K-user] [CP2K:21942] Re: Constrained DFT-MD

[Marcella Iannuzzi]

Hello, 

Try to set 
RESTART_CONSTRAINT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/EXT_RESTART.html#CP2K_INPUT.EXT_RESTART.RESTART_CONSTRAINT>
 FALSE
in EXT_RESTART section

Regards
Marcella



On Monday, November 3, 2025 at 9:18:13 AM UTC+1 tuncer... at gmail.com wrote:

> 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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