The only way I'm able to do this is by dropping the 6s2 states (to include semicore 5s2). Does this mean when I use this PP in a calculation it will be ionic?
-Rob ________________________________________ From: Marcos Veríssimo Alves [marcos.verissimo.al...@gmail.com] Sent: Monday, June 21, 2010 1:03 PM To: siesta-l@uam.es Subject: Re: [SIESTA-L] Lanthanum Pseudo Robert, I'm afraid that you'll have to includie semicore states then... I'm not sure that NLCC can always account for the cases it should, everything has a breakdown case. Marcos On Mon, Jun 21, 2010 at 6:45 PM, Koch, Robert J <r...@alfred.edu> wrote: > Hello all! > > I am generating a PP for Lanthanum in the ground state. The cross excitation > energies are way off between the AE and PT series. Can anyone provide advice > to fix this? I've tried incorporating core corection, but I don't seem to be > able to choose "good" core radii, since I am not getting anything which is > bringing me close to where my excitation energies should be (the AE values). > I've read Louie, Froyen, Cohen, Phys. Rev. B 26, 1738 (1982), but it hasn't > helped. > > I've tried including the 5p states as semicore, but this makes things much > worse. Note that in this configuration I cannot incorporate 5s states as > redundant L channels with different n values are not allowed. > > Any advice is greatly appreciated! > > ATM 3.2.2 21-JUN-10 Lanthanum GS-5d1 6s2 &v&d > ATM 3.2.2 21-JUN-10 Lanthanum 5d0 6s2 4f1 &v&d > ATM 3.2.2 21-JUN-10 Lanthanum 5d0 6s1 4f2 &v&d > ATM 3.2.2 21-JUN-10 Lanthanum 5d0 6s0 4f3 &v&d > &d total energy differences in series > &d 1 2 3 4 > &d 1 0.0000 > &d 2 0.6703 0.0000 > &d 3 0.3236 -0.3467 0.0000 > &d 4 0.6380 -0.0323 0.3144 0.0000 > *----- End of series ----* spdfg &d&v > ATM 3.2.2 21-JUN-10 Lanthanum GS-5d1 6s2 &v&d > ATM 3.2.2 21-JUN-10 Lanthanum 5d0 6s2 4f1 &v&d > ATM 3.2.2 21-JUN-10 Lanthanum 5d0 6s1 4f2 &v&d > ATM 3.2.2 21-JUN-10 Lanthanum 5d0 6s0 4f3 &v&d > &d total energy differences in series > &d 1 2 3 4 > &d 1 0.0000 > &d 2 1.4060 0.0000 > &d 3 0.4306 -0.9754 0.0000 > &d 4 0.7982 -0.6078 0.3676 0.0000 > *----- End of series ----* spdfg &d&v > > > > pe Lanthnum > tm2 3.00 > n=La c=rvr > 0.0 0.0 0.0 0.0 0.0 0.0 > 11 4 > 6 0 2.00 0.00 > 6 1 0.00 0.00 > 5 2 1.00 0.00 > 4 3 0.00 0.00 > 3.50 4.10 3.50 1.00 1.00 1.15 > > > Best, > Rob Koch > >
