Poisson solver

[Monu Joy]

Hi there

What is the default Poisson solver in cp2k for a GEO_OPT calculation...? I have performed a GEO_OPT using PADE approach without specifying Poisson solver and it's converged, but I would like to reoptimize the same system with PBE but I was wondering which Poisson solver would be better for my system...? The molecule is an Mn12-acetate cluster (please see the attached). I have looked into the manual but I wasn't able to find out many details...  

I am in trying with WAVELET but I am getting a warning:

 *** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***

 *** edges of the unit cell: wrong results in WAVELET solver 

-Monu

[Lucas Lodeiro]

Hi, see this:

https://groups.google.com/g/cp2k/c/J3WxEhnuNOY/m/lJ1GMSYyAQAJ

And the manual explains all your questions about the default settings.

https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html

Regards

--
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+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1311293513.15108.1607821701611%40mail.yahoo.com.