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

[Eric Patterson]

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 
EPS_SCF 1E-8.

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,
Eric

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d527e09a-28eb-41d3-b751-2e3ae555b0e3n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221104/0b8f6f27/attachment.htm>