NELECT. How many electrons?

[fullerene]

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.

What electrons should one count? Only those mentioned in PP?

For example, lithium (POTCAR): VRHFIN =Li: s1p0

So if one needs lithium ion, NELECT = 0?

For Ca_pv: VRHFIN =Ca: p6s2d0.01

So, for calcium ion (Ca2+): NELECT = 6 + 2 + 0 - 2 (ionization) = 6.

Right?

Thanks.

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