On Monday 09 May 2005 15:50, Xinjie Wang wrote: > I had a hard time in generating Norm-conserving > pseudopotential with semi-core 3s2 3p6 in valence.
you had a hard time in generating a hard pseudopotential :-) > I used the configuration 3s2 3p6 3d6 4s2 and set pseudotype=2 i.e. more than one state per angular momentum, nonlocal form. > I am wondering if LD1 can handle 3S and 4S at the same time. presently you cannot use both 3s and 4s states to generate a (norm-conserving) pseudopotential, because the pseudization may produce only nodeless pseudo-states. For the case pseudotype=1, i.e. one state per angular momentum, semilocal form, the procedure is explained in some detail in the notes: atomic_doc/pseudo-gen.tex . Remember to check for the nonlocal form as well (convert the PP with the auxiliaty codes in upftools/). In any event, you will get a horribly hard PP. P. -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
