[CP2K-user] [CP2K:21392] ENERGY CHANGE when using DIFFERENT PRECONDITIONER/ROTATED CELLS

[Vincent Luo]

Hi all,

I am doing a high-spin uks on MOF (156 atoms). I got a 1 mHa energy 
difference when using FULL_ALL and FULL_KINETIC as my preconditioner.

Should I be worried about this?

(The FULL_KINETIC calculation is very close to convergence; I didn't bother 
to run it for a few more cycles because the energy change is very small 
already).

I have also observed energy change of around 1 mHa when I rotated the cell 
with ASE. Should I be concerned about this as well?

Any comment would help.

Thanks,
Vincent

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