Dear all,<div><br /></div><div>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... </div><div><br /></div><div>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.</div><div><br /></div><div>Kind regards,</div><div>Léon</div>
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