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<A NAME="CHILD_LINKS"><STRONG>Subsections</STRONG></A>
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<LI><A NAME="tex2html1280"
HREF="node60.html#SECTION000133010000000000000">12.3.0.1 Can I mix USPP/NCPP/PAW ?</A>
<LI><A NAME="tex2html1281"
HREF="node60.html#SECTION000133020000000000000">12.3.0.2 Where can I find pseudopotentials for atom X?</A>
<LI><A NAME="tex2html1282"
HREF="node60.html#SECTION000133030000000000000">12.3.0.3 Where can I find pseudopotentials for rare-earth X?</A>
<LI><A NAME="tex2html1283"
HREF="node60.html#SECTION000133040000000000000">12.3.0.4 Is there a converter from format XYZ to UPF?</A>
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<H2><A NAME="SECTION000133000000000000000">
12.3 Pseudopotentials</A>
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<H4><A NAME="SECTION000133010000000000000">
12.3.0.1 Can I mix USPP/NCPP/PAW ?</A>
</H4>
<P>
Yes, you can (if implemented, of course: a few kinds of calculations
are not available with USPP, a few more are not for PAW). A small
restrictions exists in <TT>cp.x</TT>, expecting atoms with USPP listed before
those with NCPP, which in turn are expected before local PP's (if any).
A further restriction, that can be overridden,
is that all PP's should be generated with the same XC.
Otherwise, you can mix and match. Note that
it is the hardest atom that determines the cutoff.
<P>
<H4><A NAME="SECTION000133020000000000000">
12.3.0.2 Where can I find pseudopotentials for atom X?</A>
</H4>
<P>
First, a general rule: when you ask for a pseudopotential, you should
always specify which kind of PP you need (NCPP, USPP
PAW, full- or scalar-relativistic, for which XC functional,
and, for many elements, with how many electrons in valence).
If you do not find anything suitable in the pseudopotential page
of the web site, or in the links thereof, we have bad news for you:
you have to produce it by yourself.
See <A HREF="node24.html#SubSec:pseudo">4.4</A> for more.
<P>
<H4><A NAME="SECTION000133030000000000000">
12.3.0.3 Where can I find pseudopotentials for rare-earth X?</A>
</H4>
<P>
Please consider first if DFT is suitable for your system! In many cases,
it isn't (at least ``plain'' DFT: GGA and the like). If you are still
convinced that it is, see above.
<P>
<H4><A NAME="SECTION000133040000000000000">
12.3.0.4 Is there a converter from format XYZ to UPF?</A>
</H4>
<P>
What is available (no warranty) is in directory <TT>upftools/</TT>.
You are most welcome to contribute a new converter.
<P>
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2011-10-18
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