Matt W MattWa... at
Wed Jul 23 11:50:14 UTC 2014

That difference between TPSS and PBE suggests to me that it is actually the 
XC energy that is causing the issue, rather than coming from the Poisson 
solver. Probably there is a change in the FFT grids at/around those 
spacings you highlight.

I guess to diagnose for sure whether this is coming from the XC or the 
electrostatics you could run 3D with the new dipole correction term (that 
was mentioned in a recent post) and see if you get the same behaviour. Also 
check whether the Hartree or the XC energy is changing. 

The Tau bit of the TPSS functional with some transition metal semi-core 
states might need ridiculous cutoffs to be totally and utterly converged.

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