[CP2K-user] [CP2K:14947] Re: Constraining all atoms problem

[Lenard Carroll]

Thanks for helping me out.

On Mon, Mar 15, 2021 at 10:26 AM Marcella Iannuzzi <marci... at gmail.com>
wrote:

> 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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