[xcrysden] Datagrid format

[Tone Kokalj]

On Thu, 2013-07-25 at 13:48 -0600, Henri Hay wrote:
> Dear XCrySDen users,
> 
> 
> Excuse me if my question has been asked before, I could not find any direct answer to it. 
> 
> 
> I would like to plot the difference in charge density ...
> I am using PW of QE and the postprocessing tools to output the 3D 
> charge density.

Why don't you let your pp.x of QE to calculate the charge density
difference. How to do it? Well, see the description of PLOT namelist
here:
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html#id3712314


> What does this part of the charge density data grid represent?
>
> 0.17727E+00  0.19333E+00  0.23076E+00  0.26773E+00  0.28800E+00  0.28904E+00

You are the only one that can possible know the answer, because you know
how you obtained these values. I may only presume that they are some,
say, charge density values inside the DATAGRID section. Otherwise, the
XSF's datagrid format is described here:
http://www.xcrysden.org/doc/XSF.html#__toc__11

Regards, 

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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