[Q-e-developers] Gaussian cubes in PP

[Paolo Giannozzi]

Hi

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