[CPMD-list] Vanderbilt Qfunc

[Juerg Hutter]

Hi

> When initializing the Vanderbilt pseudopotentials during a CPMD run, the
> subroutine Readvan.F is called. In this subroutine, the array Qfunc is read. I'm
> confused whether or not this array is the non-pseudized version of the
> Q_ij-matrix, psi*_i x psi_j - phi*_i x phi_j (psi=AE orbital,
> phi=PSEUDO-orbital). Can anyone help me out on this?

This is correct, it's the augmentation function as you describe it.

regards

Juerg Hutter

>
> Kind regards,
>
> Reinout Declerck
>
>
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