[CP2K-user] Constraining all atoms problem

[Marcella Iannuzzi]

Dear Lenard,

It is strange that the input you posted does work. 
The section related to the constraints is wrong. 

  &CONTRAINT
    &COMPONENTS_TO_FIX XYZ
      LIST 1..6
    &END
  &END

It should be
&CONSTRAINT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT.html>
     &FIXED_ATOMS
           LIST 1..6
      &END
&END

Regards
Marcella


On Monday, March 15, 2021 at 8:44:06 AM UTC+1 ASSIDUO Network wrote:

> Hi there everyone. I am just messing around with constraints and decided 
> to look into constraining all atoms in my DFT computation as to see if I 
> can get an energy value at exactly that specific distance and angles for 
> the molecules.
>
> Unfortunately, when analyzing the output .xyz file, I see the atoms did in 
> fact move. I'm just wondering if this is because DFT computations don't 
> allow for such a thing, if I did something wrong or if something else is at 
> play. I have included my .xyz, .out and .inp files.
>
> Thanks in advance,
> Lenard
>
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