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
La.rvr.inp
Description: La.rvr.inp
La.rvr.test.inp
Description: La.rvr.test.inp
