Dear Axel Kohlmeyer Thanks a lot for your reply.
>XW> I used the configuration 3s2 3p6 3d6 4s2 and set pseudotype=2. >XW> The pseudo wavefunctions are: >XW> 3P 2 1 6.00 0.0 2.0 2.0 >XW> 3S 1 0 2.00 0.0 2.0 2.0 >XW> 3D 3 2 6.0 0.0 2.0 2.0 >XW> 4S 4 0 2.00 0.0 2.0 2.0 > >hmmm, isn't a rcut of 2.0 is a little large >for that kind of atom? > > > I tried many other rcuts and the results are the same. >XW> I tried different cutoffs and local potentials, but always got error >XW> meassages >XW> Try bisec -11.63726105189093 -1.7094082748748320E-004 >XW> Try bisec -11.63726105189093 -6.017343181902373 >XW> >XW> I am wondering if LD1 can handle 3S and 4S at the same time. > >for the Troullier-Martins scheme of generating >norm-conserving pseudopotentials 4S has to be empty. > > > In /atomic_doc/pseduo-gen.tex , it is said that multiple projectors per angular momentum in NC-PP are allowed. Do you mean that the second or third projector should not be generated from occupied states (for example 4s2)? Best, Xinjie
