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

[Xinjie Wang]

Dear all,

I had a hard time in generating Norm-conserving pseudopotential
with semi-core 3s2 3p6 in valence.

I used the configuration 3s2 3p6 3d6 4s2 and set pseudotype=2.
The pseudo wavefunctions are:
3P  2  1  6.00  0.0  2.0   2.0
3S  1  0  2.00  0.0  2.0   2.0
3D  3  2  6.0   0.0  2.0    2.0
4S  4  0  2.00  0.0  2.0   2.0

I tried different cutoffs and local potentials, but always got error
meassages
Try bisec   -11.63726105189093       -1.7094082748748320E-004
Try bisec   -11.63726105189093        -6.017343181902373

I am wondering if  LD1 can handle 3S and 4S at the same time.

Many thanks in advance!

Xinjie Wang