On Mon, Aug 6, 2012 at 4:43 AM, Yue-Wen Fang <yuewen.fang at gmail.com> wrote: > Dear all, > > I generated a new pp of Ti according to the official instruction named > "Notes on pseudopotential generation ~Paolo Giannozzi" with ld1.x, but when > I wanted to generate a virtual pp of Ti and O with virual.x, an error > happened, it prompted that the parameters named "nqf" and "nqlc" couldn't be > found in the UPF of Ti, then I checked the UPF and tried to searched the > "nqf", but failed.
three comments: 1: it makes *very* little sense to create a virtual Ti-O pseudopotential 2: last time i checked, ld1.x could not create vanderbilt style ultasoft pseudopotentials. both potentials have to be of the same type *and* then use the same valence configurations and pseudization 3: pseudopotential generation is a bit of a black art. it is highly recommended that you spend more time learning and understanding the process before messing with this. there are many ways to mess up a pseudopotential, even if you follow the general instructions. axel. > I am confirmed that I strictly followed the official instruction when I > was creating the pp of Ti, but why the generated UPF doesn't contain the > parameter of nqf and nqlc? I have known the nqf is number of Q-function, but > haven't known the meaning of nqlc. how about just reading through the sources? a quick survey with grep reveals that nqlc is 2*lmax+ with lmax being the maximum l of the beta functions in the pseudopotential. axel. > Dear friends, have you ever met the similar problem? > > Regards! > Yuewen > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.