[Pw_forum] charge density data in pp.x

[Paolo Giannozzi]

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