[Pw_forum] A question about generating NC-pseudopotential for Fe

Xinjie Wang 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> meassages
>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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