[Pw_forum] questions about negative charge and extrapolation
Eduardo Ariel Menendez P
emenendez at macul.ciencias.uchile.cl
Thu Feb 8 12:42:43 CET 2007
Hi,
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
second order charge density extrapolation
Check: negative starting charge= -0.410292
Same question
negative rho (up, down): 0.425E+00 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 69 zero eigenvalues
does it means that is better no to extrapolate?
Thanks
Eduardo
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