Dear Paolo: Thanks for your kindly reply. I got it. Thanks again. Best regards!
shangy Graduate unversity of Chinese academy of sciences 2009/4/14 Paolo Giannozzi <giannozz at democritos.it> > On Tuesday 14 April 2009 05:19, shangy wrote: > > > When I run the fhi2upf.x, it asked the "Wavefunction label and occupancy" > > [...] I tried it like this > > --------------------- > > Wavefunction # 1: label, occupancy > 4s 2 > > Wavefunction # 2: label, occupancy > 4p 2 > > Wavefunction # 3: label, occupancy > 4d 0 > > Wavefunction # 4: label, occupancy > 4f 0 > > --------------------- > > but I don't know if it is right? > > the FHI format doesn't contain - to the best of my very limited > knowledge - any information on the electronic configuration > used to generate the pseudopotential. Atomic orbitals are > actually used only to produce the starting wavefunctions > and charge density for self-consistency. You should specify > the labels of l=0 to lmax valence orbitals (in the order:s,p,d,f,..) > and a reasonable value for their occupancy. You have Ge with > 4 valence electrons, so your choice seems to be correct. > > Paolo > -- > Paolo Giannozzi, Democritos and Udine University > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090415/766270ec/attachment.htm