On Saturday 26 March 2005 19:14, Shihn Lun wrote: > Thanks for your response, and I had found out why the > phonon frequencies were not similar to other > calculations (PRL.v77.p1151). > I changed the pseudopotential from > 'Te.pz-bhs.UPF'(pwscf website supplied) to FHI > pseudopotential on the phonon calculations of Te, > but the FHI pseudopotential that I used was from > abinit website. > Then, I got the answer that I wanted.
could you please elaborate on that? Which pseudopotential gives the correct results? is Te.pz-bhs.UPF yielding good or bad phonons? It is very important for us to know if any of the pseudopotentials on the pwscf web site gives bad results. paolo
