[Pw_forum] plotting chargedensity

[Lorenzo Paulatto]

In data 30 luglio 2009 alle ore 07:54:55, vamsi kv <vamsi.iisc at gmail.com>  
ha scritto:
> so the thing i want to know is is there any way to pull the charge  
> density information and plot it using different software like MATLAB.

The post-processing utility (pp.x) can extract the charge density and save  
it in several formats; it can also compute directly the charge density  
difference from two system sharing the same unit cell (actually, any  
linear combination of charge densities).

It can also output the density (or any other quantity you ask it to  
extract) in several formats. Some of these formats are quite  
self-explanatory or widely documented, like the XCrysDen format  
<http://www.xcrysden.org/doc/XSF.html> or the gaussian cube format  
<http://local.wasp.uwa.edu.au/~pbourke/dataformats/cube/>. Although it  
could be easily done, there is no option to save the output in matlab  
format.

What you can do is write a mini-program (can be done in matlab itself) to  
import one of the other formats, or write an output subroutine that saves  
in matlab format (you have to know a bit of fortran).


best regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
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