[Pw_forum] chdens for clusters

[Paolo Giannozzi]

On Sunday 26 October 2003 21:52, Goranka Bilalbegovic wrote:

> I am not able to plot charge densities for the cluster geometry (i.e. for
> free boundary conditions).

the code doesn't make any distinction between "cluster" and "supercell"
geometry

> (1) gOpenMol
> Charge plots are OK from technical point of view, but the coordinate files
> produced by chdens and wanted by gOpenMol do not contain all particles

only atoms that are present in the visualization region are written.
Is this that you do not like, or is there something else? by the way, 
the algorithm that determines which atoms are in the visualization 
region is not especially smart and may occasionally miss atoms.

> and the structures are different than initial ones.

you mean: after an optimization run? the code writes the final charge density 
and coordinates.

Paolo