[Pw_forum] Questions about plotting

[Tone Kokalj]

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