[Pw_forum] Questions about plotting

[glevita at units.it]

Quoting Tone Kokalj <tone.kokalj at ijs.si>:

>
> 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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Dear Tone, I understand your point. Still, I cannot overcome the problem.
In the INPUT_PP example it is reported that the output_format  
selection is ignored when 1D plots are chosen. (moreover, the  
output_format= 3 option is reported to be suited also to 1D Xcrysden).
In fact, I failed both when output_format was 0 and 3, and when iflag  
was either 0 or 1. No plot files were generated, even if the first PP  
output file was OK.
I used both a 3.2.2 version of Espresso and a 3.0 one.

Any suggestion welcome!
  Giacomo


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