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Re: Re: [abinit-forum] I/O Wave function and density files


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  • From: paul.boulanger@umontreal.ca
  • To: forum@abinit.org
  • Subject: Re: Re: [abinit-forum] I/O Wave function and density files
  • Date: Wed, 4 Apr 2007 17:16:15 +0200

Hi Davide,

If I remember correctly, the wfk are normalized to 1/sqrt(V), where V is the
volume of the unit cell (or the number of sampling points). It is also
important to note that these are not the total wfk, because they don't
incorporate the phase factor coming from Bloch's theorem:

\Psi_{n,k} = e^{ik \cdot R} u_{n,k}(r)

What is outputed by cut3d are really the u_{n,k}(r). One needs to add the
phase factor for a K point different then Gamma.

Paul


  • Re: Re: [abinit-forum] I/O Wave function and density files, paul . boulanger, 04/04/2007

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