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NELECT


\begin{displaymath}
NELECT = \mbox{number of electrons}
\end{displaymath}

Usually you should not set this line -- the number of electrons is determined automatically.

If the number of electrons is not compatible with the number derived from the valence and the number of atoms a homogeneous background-charge is assumed.

If the number of ions specified in the POSCAR file is 0 and NELECT=n, then the energy of a homogeneous LDA-electron gas is calculated.



Georg Kresse
2007-03-01