[Pw_forum] wavefunction coefficients

[lshulenburger at ciw.edu]

I'll defer to the experts on the list for a direct answer to your
question.  I've
typically used the code in serial fashion whereby it collects the
wavefunctions from all of
the processors into a single largish pwfn.data file.  I've found very
little documentation
for the utility and am not sure if it is designed to work in a parallel
fashion.  It also
seems possible that pw2casino could be padding the wavefunction for some
reason,
you might look for masses of coefficients that are exactly 0, but this is
pure
speculation on my part.

Luke Shulenburger
Geophysical Laboratory
Carnegie Institution of Washington


>
> Hi,
>
> I have tried out to generate the list of wavefunction coefficients by
> running pw2casino.x, on the same number of processors (Nproc), the pw.x
> calculation was running with. It generated Nproc pieces of files of the
> Cu111.pwfn.data* kind, each containing a list of wavefunction coefficients
> for a certain fraction of the G vectors. Each of these files indicates the
> number of G vectors contained, under "Number of G-vectors". Surprisingly,
> these numbers are not the same as what are listed on the top of the output
> of the pw.x calculation (under "columns G" and "(wavefct grid)"), for each
> processor. What is the reason for this difference? I have used version
> 4.0.4 of QE.
> Thanks:
>
> Karoly
>
>
>>> 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
>>
>>
>>
>>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>