[CP2K:5547] Re: PSOLVER WAVELET for 2D

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Jul 23 12:17:01 UTC 2014


a simple test would be to take the restart file from a run with 24 A
and run at 28 A a single SCF step. Compare the individual energies.


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Matt W 
Sent by: cp... at googlegroups.com
Date: 07/23/2014 01:50PM
Subject: [CP2K:5547] Re: PSOLVER WAVELET for 2D

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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