[Q-e-developers] Gaussian cubes in PP

[Alberto Otero de la Roza]

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

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