[Pw_forum] A question about generating NC-pseudopotential for Fe
xinjie at physics.rutgers.edu
Mon May 9 21:29:10 CEST 2005
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> Try bisec -11.63726105189093 -1.7094082748748320E-004
>XW> Try bisec -11.63726105189093 -6.017343181902373
>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)?
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