PSOLVER WAVELET for 2D

mpol polynsk... at gmail.com
Wed Jul 23 11:34:28 UTC 2014


Dear CP2k users and developers,

I get the same issue replacing TPSS->PBE. I should mention that I've used 
NLCC pseudopotentials (main-group elements) and GTH pseudopotentials with 
semi-core electrons (transition metals) for PBE functional in both cases. 
Here are the total energies:

b length, Å                   E_total, a.u.

     20.0               -3337.52007312966589

     24.0               -3337.52007378872622

     *28.0           -3337.52006891550991*

     32.0               -3337.52007313149079

     36.0               -3337.52007378813232

     40.0               -3337.52007313304966

     *44.0           **-3337.52007136682823*

     48.0               -3337.52007379590395

The magnitude of the deviations is much less here, but the reason of the 
deviations is still unclear.

Best regards,
MP
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