[Pw_forum] wavefunction coefficients

[Karoly Nemeth]

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
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