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wavefunction normalization


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  • From: Kristopher Andersen <andersen@yclept.ucdavis.edu>
  • To: ABINIT Forum <forum@abinit.org>
  • Subject: wavefunction normalization
  • Date: Fri, 20 Jun 2003 16:26:28 -0700 (PDT)

I was doing some simple tests of the wavefunction, as read from _WFK,
and found that the wavefunction doesn't appear to be normalized? For
example, a simple sum of abs(cg)**2 gives 0.5 instead of 1.0? (Where
cg are the coefficients in the planewave expansion of the
wavefunction.) Also, the values seem to fluctuate quite a bit per
band. I saw numbers between 0.4 and 0.8. Shouldn't the normalization
be essentially identical between bands? Does anybody know what's
happening here? From what I can tell, the wavefunction coefficients,
as read from _WFK, need to be multiplied by a factor of sqrt(2.0 / V),
where V is the volume of the unit cell. Is this correct?

--
Kristopher Andersen http://yclept.ucdavis.edu/~andersen
Department of Physics andersen@physics.ucdavis.edu
University of California at Davis +1 (530) 752-0446




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