[CP2K:1887] Geometry optimization convergence problem
teodor... at gmail.com
Tue Mar 17 15:39:10 UTC 2009
an additional remark on your input file:
> PERIODIC NONE
> PSOLVER WAVELET
> EWALD_TYPE NONE
> &END EWALD
> &END POISSON
The above section (POISSON) makes no sense since you don't ask for any
specific kind of EWALD (so this
means that the Coulomb interactions are computed by pair 1/r using the
cutoff of the NB interactions) in addition with
a WAVELET solver.
If you want full electrostatic you need to choose a proper EWALD_TYPE.
Keep in mind that none of the decoupling techniques (either MT or
WAVELET or others) work in conjuction
with MM FF. With classical run you must do everything fully periodic.
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