[Pw_forum] Hg pseudopotential

Paolo Giannozzi giannozz at democritos.it
Mon Apr 26 14:37:54 CEST 2010

Gianluca Giovannetti wrote:

> Does anyone know how and where i can get it? :-)

\paragraph{Where can I find pseudopotentials for atom X?}

First, a general rule: when you ask for a pseudopotential, you should
always specify which kind of pseudopotential you need (norm-conserving,
ultrasoft, 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 ``pseudo'' page of the
web site links, we have bad news for you: you have to produce it by 
You can use the \texttt{atomic} code: have a look first at the contents
of the library of input data in \texttt{atomic\_doc/pseudo\_gen}.
otherwise, you can use any other code producing a file format that
is either recognized by \qe\ or for which a converter to the UPF
format exists.
New contributions to the PP table are very appreciated (and very scarce).

Paolo Giannozzi, Democritos and University of Udine, Italy

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