[CP2K:7068] PM6 convergence with periodic boundary conditions

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Oct 21 08:59:54 CEST 2015


the periodic NDDO code has not been used often. It is not very well tested
and we lack experience on how to use it efficiently.
Nevertheless, I managed to converge the Al2O3 system using a 2x2x2 cell
and CG minimizer with line search. It took a few hundred steps.
The problem is that the different cutoffs for Coulomb and Exchange have
to make sense numerically and physically.


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: cp2k <cp... at googlegroups.com>
From: Jack Evans 
Sent by: cp... at googlegroups.com
Date: 10/19/2015 02:50PM
Subject: [CP2K:7068] PM6 convergence with periodic boundary conditions

Dear team,
I have been investigating the application of PM6 within the CP2K program for the study of periodic structures.
Currently, I understand that periodic NDDO calculations are not a standard application and thus require care and to begin I have been testing the convergence of structures defined in the regtest section. 
In particular, I have noticed the simulation of Al2O3 (SE/regtest-3-4/Al2O3.inp) does not converge despite increasing the number of SCF cycles to 2000 and using a variety of optimiser settings.
I have been testing this with cp2k/2.4.0 and cp2k/2.6.2 complied with intel compilers.

Thank you for your help in advance.


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