[CP2K-user] bulk cell opt questions
Fabian Ducry
fabia... at gmail.com
Mon Apr 27 15:05:03 UTC 2020
Dear Jing,
Some pointers to improve your simulations:
- The charge you find is an artefact of the numerical inaccuracy in your
system. EPS_DEFAULT should be tighter, just leave it at the default value
of 1.0E-10
- How did you choose CUTOFF and REL_CUTOFF, did you follow
https://www.cp2k.org/howto:converging_cutoff? For CELL_OPT you might need
to increase these numbers
- SZV is a very small basis set, useful for testing but not for anything
else. DZVP often produces okish results but not always. You should check
the convergence of the basis set.
The total energy is very much dependant on the basis set that you use. So
you cannot compare the energy of your "reference" with the one from cp2k
and expect them to be the same.
Best,
Fabian
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