On Feb 8, 2007, at 12:42 , Eduardo Ariel Menendez P wrote: > I am curious about these warning messages > > Writing output data file cdteo3_80-3000p.save > Check: negative starting charge= -0.400082 > Is it due to the FFT? The total charge is 576
no, it is explained here: http://www.democritos.it/pipermail/pw_forum/2003-April/000207.html > Message from extrapolate_wfcs: > the matrix <psi(t-dt)|psi(t)> has 69 zero eigenvalues > > does it means that is better no to extrapolate? well....there is a "alignment" procedure to be performed on the wavefunctions psi(t) and psi(t-dt) in order to make the extrapolation. A zero eigenvalue signals that is a psi(t) that has no overlap with any of the psi(t-dt) (or at least, this is what I remember). If it happens for one or a few of the high-lying levels, it is quite normal. If it happens for 69 wavefunctions, it is definitely NOT normal... Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy
