[Pw_forum] charge density data in pp.x

[Paolo Giannozzi]

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