[Pw_forum] charge density data in pp.x

[Ruibin Liu]

If the system is Cd6Se6, then X is Cd6Se6. X refers to the calculated
particle/molecule.

On Thu, Feb 28, 2013 at 10:35 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> On Wed, 2013-02-27 at 16:54 -0500, Ruibin Liu wrote:
>
> > Thanks for replying. X.rho.dat refers to the generated charge density
> > file for X.
>
> who is X?
>
> >  For the first question, do you mean that if I set 'fast3d' to .false.
> > and recompile it, the code will perform interpolation?
>
> I mean that if you look how it is defined, you understand how it works.
> Do not forget that interpolation on a 3d grid is extremely slow if done
> via (slow) Fourier transform
>
> P.
> >
> > Best,
> > Ruibin
> >
> > On Wed, Feb 27, 2013 at 4:21 PM, Paolo Giannozzi
> > <giannozz at democritos.it> wrote:
> >         On Tuesday 26 February 2013 22:52, Ruibin Liu wrote:
> >
> >         > In pp.x, if plot_num=0, we can get the total charge density
> >         data, and if we
> >         > set output_format to be 3, it seems that we can also set the
> >         density of
> >         >  meshgrid as described by the Document for PP. However,
> >         whatever I change
> >         > the nx, ny and nz numbers to be, the density of meshgrid
> >         won't change.
> >
> >
> >         the code performs interpolation in three dimensions only if
> >         there is
> >         no other possibility. See variable "fast3d" in
> >         PP/src/hdens.f90. If it is
> >         set to .true., the original FFT mesh is used.
> >
> >         > Another question is how the charge density data is arrayed
> >         in the
> >         > X.rho.dat?
> >
> >
> >         which file are you referring to?
> >
> >         --
> >         Paolo Giannozzi, IOM-Democritos and DCFA, UniUD
> >         _______________________________________________
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> >
> >
> >
> >
> > --
> > Liu, Ruibin
> > Department of Chemistry
> >
> > Duke University
> > Durham, NC, 27708
> >
> >
> >
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>
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
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-- 
*Liu, Ruibin*
Department of Chemistry
Duke University
Durham, NC, 27708
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