[CP2K-user] Constraining all atoms problem

Marcella Iannuzzi marci... at gmail.com
Mon Mar 15 08:26:11 UTC 2021

Dear Lenard,

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

      LIST 1..6

It should be
           LIST 1..6


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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