[Octopus-devel] etsf_io cube error
dstrubbe at berkeley.edu
Tue Nov 22 22:17:03 WET 2011
I thought you might have a comment on what Xavier said...
We don't need any info on pseudopotentials for BerkeleyGW, but it looks to
me like ETSF_IO does not cover a density or potential in reciprocal space.
Is that true?
http://www.etsf.eu/sites/default/files/SpecFFETSF_v3.3.pdf seems to
consider only real space.
On Tue, Nov 22, 2011 at 12:36 PM, matthieu verstraete <
Matthieu.Verstraete at ulg.ac.be> wrote:
> Hi Dave,
> I'll fight with Xavier over etsfio later. He is correct it's not
> complete enough to be fully useful, and its only present use is
> exporting from abinit... snif (full disclosure: I used to be
> responsible for the file format effort, but escaped and survived!)
> The issue you may have with using etsfio for GW may be some
> pseudopotential data and NL matrix elements. If you want things
> adjusted or have issues, tell us, and I'll put you in contact with
> Damien Caliste and Matteo Giantomassi.
> On Tue, Nov 22, 2011 at 21:22, David Strubbe <dstrubbe at berkeley.edu>
> > Hi Xavier,
> > Thanks for the note. What I was thinking was to try to implement a
> > from ETSF_IO to BerkeleyGW (just out at http://arxiv.org/abs/1111.4429and
> > soon to be released when LBNL gives us the ok) so that Octopus could be
> > for the DFT input, as well as ABINIT and whatever other codes may support
> > this format. Ideally this would be more useful than an implementation
> > for Octopus. The deficiencies of other codes' use of the files is not
> > necessarily a problem though: I know what BGW needs (Fourier space wfns,
> > density, and Vxc; no particular requirements on G-vectors grid or order)
> > can hopefully make sure that it is all ok in what ETSF_IO writes. I would
> > have to check that ABINIT can give everything that is needed too though.
> > Regardless we should try not to crash in writing the files ;-)
> > David
> > On Tue, Nov 22, 2011 at 12:01 PM, Xavier Andrade <xavier at tddft.org>
> >> Hi David,
> >> On Tue, Nov 22, 2011 at 2:36 PM, David Strubbe <dstrubbe at berkeley.edu>
> >> wrote:
> >> > Hi guys (particular Micael),
> >> > I was trying out ETSF_IO output with the test file
> >> > plus
> >> In case you are interested in using the ETSF IO format, I must tell
> >> you that it has some serious problems that you should be aware of.
> >> The standard is quite ambiguous: while Octopus output follows it
> >> (unless there are bugs), Yambo, for example, cannot use the files (I
> >> assume that no code can) since there are more conditions that are not
> >> written anywhere.
> >> In particular, the standards says you can store wavefunctions in real
> >> space or Fourier space or wavelets, in practice this means that you
> >> have to write them in all formats so other code can read it. Yambo at
> >> least only reads Fourier space wave-functions, this is why I tried to
> >> implement Fourier space output. More complicated is the issue with
> >> g-vectors, the ETSF IO standard does not say anything about the grid
> >> shape or the order of the points (you just have to give a list of
> >> points), but Yambo expects a spherical grid with a particular order of
> >> the g-vectors that is not documented anywhere (they follow what Abinit
> >> does). Yambo also requires some data in form of Abinit "extensions" of
> >> the format that are not part of the standard (and that are explictly
> >> forbidden by it).
> >> So, for the moment the ETSF IO standard is not much more than a Abinit
> >> restart file format and the real standard is to follow what Abinit
> >> does.
> >> Xavier
> > _______________________________________________
> > Octopus-devel mailing list
> > Octopus-devel at tddft.org
> > http://www.tddft.org/mailman/listinfo/octopus-devel
> Prof. Matthieu Verstraete
> Universite de Liège
> Institut de Physique, Bat. B5, 3/7
> Allée du 6 aout, 17
> B- 4000 Sart Tilman, Liège
> Associate member European Theoretical Spectroscopy Facility (ETSF
> Phone : +32 4 366 90 17
> Fax : +32 4 366 36 29
> Mail : matthieu.verstraete at ulg.ac.be
> matthieu.jean.verstraete at gmail.com
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