[CPMD-list] population analysis used in CPMD code

[Ari.P.Seitsonen at iki.fi]

Dear Raj,

  Have you already got a reply to this one?

> Is there a reference to the method employed for performing population
> analysis used in CPMD code. More precisely, I would like to know the 
> following:
> 
> 1) Do you use some kind of a wigner-seitz radius (this radius is
> 'arbitrary')  within which spherical harmonic are defined, and project
> the wavefunction onto this atomic orbitals?
> 
> 2) Or is there a less arbitrary way in which population analysis is being
> done?
> 
> We are working on oxides, & I would greatly appreciate if anyone can
> clarify the above questions. It would also help if references are provided
> for the way this is coded in the program, and also references to some work
> which has used the method used in CPMD code.

CPMD needs a _localised_ basis as input for the projection, and this
solves the problem (over-counting/-projection of electrons) to major
extent.

    Greetings,

       apsi

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 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
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