[CP2K-user] [CP2K:17982] Vibrational analysis best practices

Eric Patterson eric.v.patterson at gmail.com
Fri Nov 4 12:29:44 UTC 2022

Dear all,

I am soon to embark on a series of optimizations and harmonic frequency 
calculations for a set of molecular solids (mostly C, H, N, O organics).  I 
have been combing this forum for advice, and would like to check that the 
following are general best practices for these calculations.  Any advice 
and corrections greatly appreciated!

I plan to use PBE-D3(BJ)/DZVP-MOLOPT-SR-GTH.

I believe I understand how to select CUTOFF and REL_CUTOFF, and plan to use 

It seems best to use NLCC pseudopotentials with GPW, correct?
Also use smoothing?  If so, which is recommended?
Use USE_FINER_GRID, or not?

If using GAPW, still use NLCC?
Same questions regarding smoothing and USE_FINER_GRID.

I have read that extremely tight convergence on the geometry is 
recommended.  Do the following seem appropriate?

    MAX_FORCE 4.5E-6
    RMS_FORCE 3.0E-6
    MAX_DR 3.0E-5
    RMS_DR 1.5E-5

Anything else experienced users might wish to share?  I appreciate any 
advice as it could save me a ton of time benchmarking various options.

Thank you,

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