[CPMD-list] HGH type pseudopotentials

[HW Sheng]

Dear Prof. Hutter and all:

I used HGH type pesudopotentials to simulate transtion metals. I found that
the HGH psedopotentials require larger Ecut to achieve full convergence. For
instance, in the case of Cu (among other metals), an accutrate energy
calculation requires an energy cutoff of 130 to 150 rydberg, which is few
times more than other pseudopoentals like TM and USPP. As a result, the
enormous numbers of planewaves needed by HGH make the simulation
prohibitively slow. As such, I think HGH has no apparent advantages over
other types. Would you please comment on this?

Thank you,

Howard