[CP2K-user] [CP2K:21108] Re: GAPW forces are 0

[Léon Luntadila Lufungula]

Never mind, I found the error. I forgot to delete some constraints that 
were still there from another calculation...

On Tuesday, 4 February 2025 at 11:36:07 UTC+1 Léon Luntadila Lufungula 
wrote:

> Dear all,
>
> I'm doing some test calculations to figure out the GAPW procedure and 
> stumbled upon the following issue. I was doing energy calculations on a H2 
> molecule in a large cell to compare the energy and forces calculated by 
> GAPW with those obtained with Gaussian and the energies seem to coincide 
> quite well (diff ~ 2E-4 Ha) but the forces are just exactly zero. Now I 
> know that this can't be the case as the same structure calculated with both 
> GPW and Gaussian both show non-zero forces on both atoms, so something is 
> going wrong here. I've also tried a geometry optimization and it just 
> finished immediately because CP2K thinks the forces on the atoms are 
> zero... 
>
> I can't seem to find out why this is the case and would love some help in 
> figuring this out. I have attached my input file, but it contains a lot 
> IF/ENDIF and SET statements, so I will also attach my "explicit" input 
> (.xinp) which is created by running cp2k.psmp -e. The output file and other 
> files required for the calculation (.xyz, .cif and def2-tzvpp.1.cp2k) are 
> also attached.
>
> Kind regards,
> Léon
>

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