[Pw_forum] wavefunction coefficients

[Karoly Nemeth]

Thank you Luke!

Karoly

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Karoly Nemeth, Ph.D.
Argonne National Laboratory
9700 S. Cass Ave. Argonne, IL 60439.
Advanced Photon Source
Accelerator Physics and Operations Group
Building 401, Room B2200
Tel. 630-252-5813
Fax: 630-252-4732
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> Message: 2
> Date: Thu, 22 Jan 2009 12:57:32 -0500 (EST)
> From: lshulenburger at ciw.edu
> Subject: Re: [Pw_forum] wavefunction coefficients
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Message-ID: <59239.10.1.20.105.1232647052.squirrel at mail.ciw.edu>
> Content-Type: text/plain;charset=iso-8859-1
>
> The pw2casino utility may be of use for this case.  Run as a
> postprocessing step after a scf or nscf calculation, it writes a plaintext
> file which first lists the G vectors in order, then for each k-point the
> coefficients of those G vectors for each band.  It's output is rather
> verbose, but it is reasonably self documenting so it might be worth a
> look.  As for hdf output, I know the group developing the qmcpack code at
> the University of Illinois does exactly this, but for the moment they use
> pw2casino as an intermediate step and I'm not sure whether the code is
> released.  Hope this helps.
>
> Luke Shulenburger
> Geophysical Laboratory
> Carnegie Institute of Washington