[Pw_forum] pp.x Error in routine chdens (1): nx, ny, nz, required

[Lorenzo Paulatto]

On Saturday, September 05, 2015 09:17:10 PM 黄志硕 wrote:

> According to the input_pp documentation, there is no need to include any of
> nx, ny, and nz variables in pp.in file. 

Actually there is. If read the entire doc (it is only a few pages long!) you 
will find that:
- If output_format = 3 (XCRYSDEN), the above variables
are used to determine the grid to plot.

- If output_format = 5 (XCRYSDEN), the above variables
are ignored, the entire FFT grid is written in the
XCRYSDEN format - works for any crystal axis (VERY FAST)

- If e1, e2, e3, x0 are present, e1 e2 e3 are parallel
to xyz and parallel to crystal axis, a subset of the
FFT grid that approximately covers the parallelepiped
defined by e1, e2, e3, x0, is written (presently only
if output_format = 4, i.e. gopenmol format) - works only
if the crystal axis are parallel to xyz

- Otherwise, the required 3D grid is generated from the
Fourier components (may be VERY slow)
               
kind regards