[Pw_forum] A question about generating NC-pseudopotential for Fe
giannozz at nest.sns.it
Tue May 10 11:47:22 CEST 2005
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.
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
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