[Pw_forum] wave function coefficients

[Gabriele Sclauzero]

Hello,

Johari, Priya wrote:
> Hi,
> 
> It seems that the wavefunction coefficients are not normalized.  (i.e. sum of
> the magnitudes squared of the coeffs does not equal 1). 

This seem quite unlikely to me.

> 
> 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. 

Can you tell us which procedure you followed to compute these magnitudes, for which 
system, ...? Remember that with USPP the famous S overlap matrix should be taken into account!

And please supply your affiliation, thanks.


GS

> I would appreciate if someone can explain the reason behind it.
> 
> Thanks in advance,
> PJ
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