[Pw_forum] charge density output format from pp.x

[Tone Kokalj]

On Mon, 2011-04-04 at 16:25 -0300, jorge.gallardo at cab.cnea.gov.ar wrote:
> > you can extract the charge density (with pp.x) in a number of different
> > formats. For the relation between indices and positions in real space:
> > http://www.quantum-espresso.org/user_guide/node23.html
> >
> 
> thank you for you response.
> 
> I tried to do something like that, but I cannot understand the content of
> the file "al.rho.dat". I suppose that the density is in the big block of 6
> numerical columns "DATAGRID_3D_UNKNOWN", but, How is ordered that block? ,
> In what order should I read it?.

I would suggest you follow the hint of Paolo, nevertheless, here is the
order of how the datagrid is written:

write(*,*) (((value(ix,iy,iz),ix=1,nx),iy=1,ny),iz=1,nz)

for more specs, see: 
http://www.xcrysden.org/doc/XSF.html

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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