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

[Paolo Giannozzi]

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 
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