[Pw_forum] Bulk chemical potential

[degironc]

It depends what is your reference gold reservoir.

If it is the gold atoms in the gas phase the bulk chemical potential of 
a metal is its
coheive energy: the energy needed to extract an atom from the bulk and 
bring it
to infinite distance. Therefore in practice it is the energy difference 
between the
energy per atom in bulk gold and the energy of an isolated gold atom in 
a large
enough cell.
If your reference system is the most stable form of gold (i.e. the bulk) 
its chemical
potential is zero by definition.

stefano

A SEN wrote:

>Dear PWScf users,
>                  Could you please suggest me as to how I can calculate
>the bulk chemical potential of a solid (say, for
>example, to get bulk chemical potential for gold as
>-4.401 eV), using the PWScf code? What changes I need to
>make in the input file?
>
>Best regards,
>Sen
>
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