[CPMD-list] Vanderbilt Qfunc

[Reinout Declerck]

Dear all,

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?

Kind regards,

Reinout Declerck


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