On Oct 16, 2010, at 15:17 , sonu kumar wrote: > I am unable generation of PP for Cu with TM (also with rrkj > scheme) pseudization > scheme [...] The most comman problem is "negative rho " problem
how can you get a "negative rho" problem with norm-conserving PPs? > This is leading me to think (not 100% sure through very limited > experience) that > atomic code is unable to generate pp with both NLCC and semicore > states typically you need NLCC when you do not want to include semicore states. Can you generate simpler PPs? if no, you shouldn't attempt to generate PPs in more complex cases. Have you read the documentation on how to generate PPs? the case of semicore state is mentioned. It is not trivial. > and also loosing my faith in atomic code. the atomic code works, but it cannot do everything, and sometimes it is hard to generate PPs. P. --- Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
