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<DIV><FONT face=Arial size=2>Hello,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>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. </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>(1) gOpenMol</FONT></DIV>
<DIV><FONT face=Arial size=2>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.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>(2) XCrySDen</FONT></DIV>
<DIV><FONT face=Arial size=2>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.) </FONT></DIV>
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<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thanks for help.</FONT></DIV>
<DIV><FONT face=Arial size=2>Best regards,</FONT></DIV>
<DIV><FONT face=Arial size=2>Goranka</FONT></DIV></BODY></HTML>