[Pw_forum] chdens for clusters

[Goranka Bilalbegovic]

Hello,

I am not able to plot charge densities for the cluster geometry (i.e. for free boundary conditions). This applies for both XCrysDen and gOpenMol, and for both pw.1.2.0 and pw.1.3.0. 

(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 and the structures are different than initial ones.

(2) XCrySDen
In *.xsf file, the numbers after PRIMCOORD are written as "34, 1" instead of "34 1". Using an editor to delete "," did not help. Then XCrySDen exits with "error reading DATAGRID_3D_SECTION", although this part of the file looks OK.  (I  use  *.xsf examples of Tone on my installation without any problems.) 



Thanks for help.
Best regards,
Goranka
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