[Pw_forum] charge density data in pp.x

[Ruibin Liu]

Thanks for replying. X.rho.dat refers to the generated charge density file
for X. For the first question, do you mean that if I set 'fast3d' to
.false. and recompile it, the code will perform interpolation?

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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