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8.2 Pseudopotentials

8.2.0.1 ''Can I mix Ultrasoft/Norm-Conserving/PAW pseudopotentials?''

'''A:''' Yes, you can (if implemented, of course: a few calculations are not available with USPP, a few more are not for PAW). A small restrictions exists in cp.x, expecting atoms with USPP listed before those with NCPP, which in turn are expected before local PP's (if any). Otherwise you can mix and match, as long as the XC functional used in the generation of the PP is the same for all PP's. Note that it is the hardest atom that determines the cutoff.

8.2.0.2 ''Where can I find pseudopotentials for atom X?''

'''A:''' See the wiki page on [[Pseudopotentials]], follow those links. New contributions to the PP table are appreciated. If X is one of the rare earths: please consider first if DFT is suitable for your system!



Paolo Giannozzi 2009-10-01