[Pw_forum] wavefunction coefficients

[Karoly Nemeth]

Thanks Luke and Paolo for the comments. The difference between the number 
of plane waves indicated at the top of the pw.x output file (for my case 
7403) and the ones generated by pw2casino.x (5843) is huge. This latter 
number turns out to be independent from whether running pw.x with the 
wf_collect=.TRUE. option, or not. I tried out both, in the latter case 
only one Cu111.pwfn.data file was produced (as it should; in this case I 
ran pw2casino.x on a single processor). This was a simple calculation on a 
Cu(111) surface slab. Did the authors of pw2casino.x have left any 
documentation for this difference somewhere? Perhaps I should email to 
them as well.

Thanks:

Karoly

***********************************************************************
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
***********************************************************************





> 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
>