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

[mohnish pandey]

Thank you so much dear Gabriele :)

On Tue, Nov 17, 2009 at 1:19 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:

> 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.
>
> HTH
>
> GS
>
>
> > how to fix the problem and get the charge density plots.
> > Lot of thanks in advance,
> >
> > MOHNISH
> >
> > --
> > Mohnish Pandey
> > Y6262,4th Year Undergraduate,
> > Department of Chemical Engineering,
> > IIT KANPUR
> >
> >
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> >
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>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
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-- 
Mohnish Pandey
Y6262,4th Year Undergraduate,
Department of Chemical Engineering,
IIT KANPUR
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