[Pw_forum] Units of Charge Density Surfaces Prepared by pp.x as xsf Input to XCrySDen

W2AGZ w2agz at w2agz.com
Wed Oct 3 03:14:50 CEST 2012

To All,


I think I know the answer to this question, but I'd like an expert opinion,


What are the units of "isosurface" plotted by XCrySDen using output from
pp.x passed through a .xsf file?  I suspect it's something like

normalized total cell charge (i.e., "e=1 times the number of filled non-core
pseudo-orbitals per unit cell) divided by a.u.^2.  Suppose I have a
structure I'm examining with XCrySDen with max/min values, let's say
(+3,-1), and I select +0.25.  What exactly is this number in "The Creator's
Units," sometimes known as SI.  I've poured through the source code of
chdens.f, but get lost trying to guess the pneumonic of each variable.


Seriously, I'm writing up a paper comparing the distribution of charge in
various (n,m) carbon nanotubes, and want to avoid dumb errors.




Paul Grant

W2AGZ Technologies

Associate Staff, JPL/NASA/CalTech




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