[Pw_forum] charge density output format from pp.x

jorge.gallardo at cab.cnea.gov.ar jorge.gallardo at cab.cnea.gov.ar
Mon Apr 4 21:25:22 CEST 2011


> 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 need the electronic density rho(x,y,z) for a further calculation.

thank you again.

jorge



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