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<H2><A ID="SECTION00021000000000000000">
1.1 Who needs to generate a pseudopotential?</A>
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<P>
<EM>There are at least three well-known published sets of NC-PP's:
those of Bachelet, Hamann, and Schlüter [<A
HREF="node21.html#BHS">4</A>],
those of Gonze, Stumpf, and Scheffler [<A
HREF="node21.html#Gonze">5</A>], and
those of Goedecker, Teter, and Hutter [<A
HREF="node21.html#Goedecker">6</A>].
Moreover, all major packages for electronic-structure calculations
include a downloadable table of PP's. One could then wonder
what a PP generation code is useful for. The problem is that
sometimes available PP's will not suit your needs. For instance,
you may want:
</EM><DL class="COMPACT">
<DT>–</DT>
<DD>a better accuracy;
</DD>
<DT>–</DT>
<DD>PP's generated with some exotic or new exchange-correlation
functional;
</DD>
<DT>–</DT>
<DD>a different partition of electrons into valence and core;
</DD>
<DT>–</DT>
<DD>``softer'' PP's (i.e. PP that require a smaller cutoff
in plane-wave calculations);
</DD>
<DT>–</DT>
<DD>PP's with a core-hole for calculations of X-ray Adsorption
Spectra;
</DD>
<DT>–</DT>
<DD>all-electron wavefunctions reconstruction (requires the
knowledge of atomic all-electron and pseudo-orbitals used in
the generation of PP's);
</DD>
</DL><EM>
or you may simply want to know what is a PP, how to produce PP's,
how reliable they are.
</EM>
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