Constraining all atoms problem

[ASSIDUO Network]

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

[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

     &FIXED_ATOMS

           LIST 1..6

      &END

&END

Regards

Marcella

[Lenard Carroll]

Thanks for helping me out. 

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