[Pw_forum] wave function coefficients

Johari, Priya Priya_Johari at brown.edu
Mon Feb 15 14:27:28 CET 2010


Hi,

It seems that the wavefunction coefficients are not normalized.  (i.e. sum of
the magnitudes squared of the coeffs does not equal 1). 

For example, for first four states in the directory k00001/evc.dat I am getting magnitudes, for example:

state   mag^2
1          1.08
2          0.96
3          0.92
4          0.92

What's strange is that the state vectors are still orthogonal to each other (i.e. state
1 is perpendicular to states 2,3, 4 etc.)  It's like the coefficients are off by a scale
factor.   It seems too large to be a rounding error. 
I would appreciate if someone can explain the reason behind it.

Thanks in advance,
PJ



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