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<TITLE>2 Step-by-step Pseudopotential generation</TITLE>
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<H1><A ID="SECTION00030000000000000000">
2 Step-by-step Pseudopotential generation</A>
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<P>
<EM>If you want to generate a PP for a given atom, the checklist is the
following:
</EM>
<P>
<UL>
<LI>choose the generation parameters:
<OL>
<LI>exchange-correlation functional
</LI>
<LI>valence-core partition
</LI>
<LI>electronic reference configuration
</LI>
<LI>nonlinear core correction
</LI>
<LI>type of pseudization
</LI>
<LI>pseudization energies
</LI>
<LI>pseudization radii
</LI>
<LI>local potential
</LI>
</OL>
</LI>
<LI>generate the pseudopotential
</LI>
<LI>check for transferability
</LI>
</UL><EM>
In case of trouble or of unsatisfactory results, one has to
go back to the first step and change the generation parameters,
usually in the last four items.
</EM>
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<LI><A ID="tex2html81"
HREF="node7.html">2.1 Choosing the generation parameters</A>
<UL>
<LI><A ID="tex2html82"
HREF="node7.html#SECTION00031100000000000000">2.1.1 Exchange-correlation functional</A>
<LI><A ID="tex2html83"
HREF="node7.html#SECTION00031200000000000000">2.1.2 Valence-core partition</A>
<LI><A ID="tex2html84"
HREF="node7.html#SECTION00031300000000000000">2.1.3 Electronic reference configuration</A>
<LI><A ID="tex2html85"
HREF="node7.html#SECTION00031400000000000000">2.1.4 Nonlinear core correction</A>
</UL>
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<LI><A ID="tex2html86"
HREF="node8.html">2.2 Type of pseudization</A>
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<LI><A ID="tex2html87"
HREF="node8.html#SECTION00032100000000000000">2.2.1 Pseudization energies</A>
<LI><A ID="tex2html88"
HREF="node8.html#SECTION00032200000000000000">2.2.2 Pseudization radii</A>
<LI><A ID="tex2html89"
HREF="node8.html#SECTION00032300000000000000">2.2.3 Choosing the local potential</A>
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<LI><A ID="tex2html90"
HREF="node9.html">2.3 Generating the pseudopotential</A>
<LI><A ID="tex2html91"
HREF="node10.html">2.4 Checking for transferability</A>
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