[Q-e-developers] Gaussian cubes in PP

[Alberto Otero de la Roza]

Hi all,

A follow-up on the previous e-mail. I contacted Thomas Gruber and he
says he suggested the change because an old version of VESTA expected
the first point in the cube file to be repeated as the last. The newer
versions of VESTA, however, have corrected this, and now expect the
cube files as they were before (i.e. a simple dump of the density
grid, without repeated points). 

Hence, I believe it would be a good idea to roll back PP/src/cube.f90
one revision to recover the old behaviour.

Best,

A.

> the change was made because somebody suggested it. I have no
> strong opinions on this issue. In any case, the exact behaviour
> should be documenetd somewhere
> 
> P.
> 
> .On Tue, 2013-10-08 at 19:40 -0400, Alberto Otero de la Roza wrote:
> > Hi all,
> > 
> > I have a query regarding the format of the cube files generated by
> > PP. In the last commit (Feb 25, r10008), changes were introduced to
> > make the header report nrx+1 points instead of nrx (same for y and
> > z), and to repeat the first point in the grid as the last, similar to
> > what is done for the xcrysden's xsf format.
> > 
> > I was wondering if there is a strong reason for this change. Since
> > gaussian's format description says nothing about periodic boundary
> > conditions, both options are valid. However, the change will break
> > compatibility with programs that do assume pbc for the cube in the
> > previous format, such as those that calculate Bader atomic charges
> > (e.g. Henkelman's bader or my critic2). On top of that, both formats
> > are going to be indistinguishable save for the repetition of the last
> > point, so we are going to end up with 'old' cubes and 'new' cubes
> > looking very much like each other.
> > 
> > Best,
> > 
> > A.
> > 
> > --
> > Dr. Alberto Otero de la Roza
> > Chemistry and Chemical Biology, School of Natural Sciences
> > University of California, Merced
> > 5200 North Lake Road, Merced, CA 95343, USA
> > 
> > _______________________________________________
> > Q-e-developers mailing list
> > Q-e-developers at qe-forge.org
> > http://qe-forge.org/mailman/listinfo/q-e-developers
> 
> -- 
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222 

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