[Pw_forum] wave function coefficients

[Johari, Priya]

The calculations were for graphene, where I used vacuum of 12A, k-mesh = 45x45x1, ecutwfc = 40.0 and  ecutrho = 400.0.

For some post processing purpose I was needed plane wave coeeficients and thats why I converted evc.dat, gkvectors.dat files into ASCII format first but found the problem mentioned below (in previous mail).


PJ,
Department of Engineering,
Brown University,
Providence, RI. USA.


-----Original Message-----
From: pw_forum-bounces at pwscf.org on behalf of Gabriele Sclauzero
Sent: Mon 2/15/2010 9:09 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] wave function coefficients
  proble
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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-- 


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