Dear CP2K users/developers,
I am extracting some snapshots from an umbrella sampling simulation (with PLUMED as dependency of CP2K 5.1) and I would like to recalculate their energy at a higher level of theory. So to start I performed a single point calculation at the same level of theory of the US simulation (PBE-D3) and, surprisingly for me, I got very different results in the energy. In particular, the energy of the MD step is:
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3520.987951048081868
While for the single point calculation:
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3520.903314334958850
Which is an enormous difference. Attached the two input scripts, the main differences being the RUN_TIPE, the cell parameters (for the single point they are just taken from the md output at the selected step) and the lack of the MOTION section.
Does anybody have an idea on where this large energy difference could come from?
Thank you in advance,
Massimo Bocus