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2.3 Generating the pseudopotential</A>
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<EM>As a first step, one can generate AE Kohn-Sham orbitals and one-electron
levels for the reference configuration. This is done by using executable
<TT>ld1.x</TT>. You must specify in the input data:
</EM>
<BLOCKQUOTE><EM>atomic symbol,
<BR>
electronic reference configuration,
<BR>
exchange-correlation functional (default is LDA).
</EM></BLOCKQUOTE><EM>
A complete description of the input is contained in the documentation.
For accurate AE results in heavy atoms, you may want to specify a denser
radial grid in <I>r</I>-space than the default one. The default grid should
however be good enough for PP generation.
</EM>
<P>
<EM>Before you proceed, it is a good idea to verify that the atomic data
you just produced actually make sense. Some kind souls have posted on
the web a complete set of reference atomic data :
</EM>
<BLOCKQUOTE><EM><TT>http://physics.nist.gov/PhysRefData/DFTdata/ </TT>
</EM></BLOCKQUOTE><EM>
These data have been obtained with the Vosko-Wilk-Nusair functional,
that for the unpolarized case is very similar to the Perdew-Zunger
LDA functional (this is hte LDA default).
</EM>
<P>
<EM>The generation step is also done by program <TT>ld1.x</TT>.
One has to supply, in addition to AE data:
</EM>
<BLOCKQUOTE><EM>a list of orbitals to be pseudized, with pseudization energies and radii,
<BR>
the filename where the newly generated PP is written,
</EM></BLOCKQUOTE><EM>
plus a number of other optional parameters,
fully described in the documentation.
</EM>
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