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

[Marcella Iannuzzi]

Hello, 

Try to set 

RESTART_CONSTRAINT FALSE

in EXT_RESTART section

Regards

Marcella