[Pw_forum] charge density plots_'charge-density.dat '

Gabriele Sclauzero sclauzer at sissa.it
Tue Nov 17 08:49:37 CET 2009

Dear Mohnish,

mohnish pandey wrote:
> Dear users,
>                   I am calculating energies of zinc oxide thin films. I 
> want to visualise the charge density of the structure. But after 
> calculation I am getting a file name called "charge-density.dat" but it 

That file is unformatted, hence is not human-, nor xcrysden-, nor gnuplot- readable. It is 
  used to save the charge density at intermediate steps and at the end of the self 
consistent loop.

> is not opening with XCRYSDEN. Can anybody please suggest me something 

You can extract the charge density from it and produce a file readable by some plotting 
utility by using the postprocesing utilities of QE contained in the PP/ subfolder (pp.x, 
average.x, ...).
Before starting you should have a look at example n. 5
The first step is to run pp.x (please see Doc/INPUT_PP.txt). If you want xcrysden format 
there is a specific flag to specify on input. Then you should be able to load the file with
xcrysden --xsf yourfile
You can also get the charge density in other formats, suitable for other visualization 
programs or for further postprocessing steps.



> how to fix the problem and get the charge density plots.
> Lot of thanks in advance,
> -- 
> Mohnish Pandey
> Y6262,4th Year Undergraduate,
> Department of Chemical Engineering,
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