PM6 convergence with periodic boundary conditions
jack.ev... at gmail.com
Mon Oct 19 14:50:29 CEST 2015
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
Thank you for your help in advance.
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