Axel Kohlmeyer wrote: > ... not to mention that several of the pseudopotentials from the > vanderbilt library have problems with getting phonons right. not > sure whether this originates from the definition of the potentials > or the individual parameters chosen. > > i've seen this in several vanderbilt pseudopotential that i created: > they worked fine for all problems that i was using them (MD, geometry > optimization), but when others used them for calculating phonons, they > turned out to be disastrous.
this is also a possibility. I have encountered cases in which a phonon calculation with ultrasoft pseudopotentials required a ridicolously large cutoff cutoff for the charge density. Never understood why. Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
