[CP2K-user] [CP2K:21107] GAPW forces are 0

[Léon Luntadila Lufungula]

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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