On Jan 25, 2007, at 9:24 , jeremie wrote: > I am intensively trying to build (or convert) pseudo potentials of > Zr, Y and Lu to make phonon calculations. Unfortunately, all the > PP?s I got, gave weird band structures, very far from what I got > with US PPS.
if you have good US PP's, you can use them for phonon calculations. It is slightly trickier than with norm-conserving PP's (in particular you need very small convergence thresholds) but it should work > As anybody these PPS files or a reliable way to check if a PP is ok > or not before trying it in a very long calculation? see atomic_doc/pseudo-gen.tex. Basically, you can make checks in atoms (with the atomic code used to generate them) for different atomic configurations, or in simple crystals or molecules Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy
