[xcrysden] pp

[Tone Kokalj]

On Fri, 2009-03-13 at 11:12 -0700, Álvaro Alves wrote:
> 
> Hello users, I am trying to use the Xcrysden, but I am not getting
> success. I did a SCF calculation and can see the ouput well . However,
> the output of post-processing calculation is with problem. Appears
> disconnected atoms. Below, it is the input that you use to pp.
> 
> &inputpp
>     prefix  = 'sad1'
>     outdir =
> '/home/sgi/proj/proj394/asa/trabalhos/moleculas/sad1/Cu_F-ON/scf-mp/'
>     filplot = 'sad1_polarization'
>     plot_num= 6
>  /
>  &plot
>     nfile = 1
>     iflag = 3
>     output_format = 6
>     fileout = 'sad1.polarization.xsf'
>  /
> 
> I think so may be a problem in pp, since the SCF calculation is
> correct.
> 
>   Regards, Alvaro
> 
> 
> 

In the pp.x of Quantum-Espresso, the output_format = 6 is for gaussian
cube file. I am surprized you see anything at all, unless you do: 

xcrysden --g98_cube sad1.polarization.xsf

Why don't you use output_format = 5, which will produce the XSF file?

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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