[Q-e-developers] PP/src/chdens.f90 plot_fast() - wrong grid in XSF format

[Guido Fratesi]

Dear all,

I encountered the following problem when running pp.x with plot_num=3 
(XSF format) and plot_fast(). The point is that XSF grids should have 
points also at the extrema, so that for spanning the full unit cell we 
should have nr_{x,y,z}+1 points. The current version misses this added 
point.

In particular, it would be desirable that pp.x gives the same results 
with plot_num=5 and plot_num=3, if the full cell is taken for the plot.

Here is a script showing the problem (files charge.3 and charge.5 
(different output_format) will not be the same) and my suggestion for a 
solution.

Best regards,
Guido Fratesi

-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy

Phone: +39 02 6448 5183
email: fratesi at mater.unimib.it
web:   https://sites.google.com/site/guidofratesi/
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