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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