[Pw_forum] Questions about plotting
Tone Kokalj
tone.kokalj at ijs.si
Fri Nov 30 12:05:14 CET 2007
On Thu, 2007-11-29 at 19:01 +0100, glevita at units.it wrote:
> Second: being unable to extract easily manageable numerical values out
> of the XSF file obtained for some |Psi^2|, I decided to create a
> series of one dimensional plots, related to vectors parallel to the
> molecular axis, out of which I'll extract some preliminary info. To
> test this tool, I tried to plot the charge density (as a test) on a
> certain direction. This was my input file:
>
> &inputpp
> prefix = 'PVBA'
> outdir = './'
> filplot = 'projlin'
> plot_num= 0
> /
> &plot
> nfile = 1
> filepp(1) = 'projlin'
> weight(1) = 1.0
> iflag = 1
> output_format = 3
> fileout = 'projlin.ldos.xsf'
> e1(1)= 0.0, e1(2)= 0.0, e1(3)= 1.0,
> x0(1)= 0.0, x0(2)= 0.1, x0(3)= 0.0,
> nx= 100
> /
>
> There must be something wrong with that, as the file 'projlin' is
> correctly generated, but the related XSF file is not.
There is no 1D XSF file (it can be only 2D or 3D) !
As for the CVS version of espresso (that I am using), your input would
result in
kind of gnuplot data file, i.e., x & f(x) columns that is written to
projlin.ldos.xsf.
Plese change to, for example, output_format=0 for 1D plot (this will
produce output suitable for gnuplot).
Regards, Tone
--
J. Stefan Institute, Ljubljana, Slovenia
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