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
