On Jan 23, 2007, at 12:16 , Lawrence Lee wrote: > (1) Comparing Rabe-Rappe-Kaxiras-Joannopoulos and Troullier-Martin > pseudization, it seems that the former is simpler. But actually > which one > is better?
my impression is that RRKJ yields softer potentials than TM, but TM always works, RRKJ often fails to produce a potential > (2) > What's the difference between using one channel as the local PP > and pseudizing the all electron potential. one channel less to be treated as nonlocal > (3) > Sometimes, one will use fractional occupation such as [Ne]3s1.5 for > Mg. > Why's that? computational convenience, more freedom in choosing the reference configuration > (4) > If I want to do high pressure calculation later, does it mean that > I must use > a small core radius. preferrably, yes. The notes on pseudopotential generation that come with the documentation of the atomic code contain several answers to frequent questions on pseudopotentials Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy
