[CPMD-list] a "quality" criterion in plane-wave calculations

[jarek at elrond.chem.uni.wroc.pl]

Dear CPMD Users,

what is your opinion on the choice of quality crierion in the plane wave
computations? The cutoff energy comes to mind first, but I have seen other
proposals in the literature. People have tried to keep constant the number
of plane waves per electronic state or the "density", i.e. number of plane
waves per unit volume. Do these parameters help when comparing e.g.
systems with different numbers of electrons, or can they help with
variable cell problems? I would be grateful to read your opinions.

With regards,

Jaroslaw Panek, PhD
University of Wroclaw, Faculty of Chemistry
ul. F. Joliot-Curie 14, 50-383 Wroclaw, Poland