[Wien] A question

[Stefaan Cottenier]

>In case.scf there is "MATRIX SIZE",  Is it mean total basis size ?
>  
>
Yes. For a basis set with M members, you construct a MxM matrix of
<i|H|j> matrix elements (|i> and |j> are basis functions).

>Following it is eigenvalues, which decide the number of the eigenvalues, number of K-points or number of electrons ?
>
In nature, there are an infinite amount of eigenvalues. In your
calculation, there are as many as there are elements in your basis set
(only the ones in the window given at the bottom of case.in1 are printed).

> In my case (spin polarized and is magnetic) . why the number of eigenvalues between spin up and down is equal ?
>  
>
If the energy window for printing is large enough, there will always be
the same number of eigenvalues for up and down, namely as many as the
size of the matrix (see above). But that does not mean that there is an
equal number of them below the Fermi energy.

Stefaan


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