[CP2K-user] Poisson solver

Monu Joy monuj... at gmail.com
Sun Dec 13 01:08:20 UTC 2020


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
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