<div class="gmail_quote"><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Hello,<br><br>I have been struggling at getting XCrySDen version 1.5.17
to open the cube files that Denchar outputs, which it claims is in Gaussian 98 cube file format and that XCrySDen can open. The files are labeled: SystemLabel.DRHO.cube, SystemLabel.RHO.cube and SystemLabel.WF1.cube. (I am doing some calculations with SIESTA, and interested in visualizing the orbitals.) The error message is:<br>
<br>ERROR: ERROR: An Error occured, while reading XSF file /home/chrisr/xcrys_tmp/xc_<div>32537/denpot.xsf.raw<br><br>and
nothing is loaded.<br><br>The cube file looks something like:<br><br> SystemLabel.RHO.cube<br> SystemLabel.RHO.cube<br> 0 -3.000000 -3.000000 -3.000000<br> 50 0.122449 0.000000 0.000000<br> 50 0.000000 0.122449 0.000000<br>
50 0.000000 0.000000 0.122449<br> 0.10791E+01 0.11755E+01 0.12777E+01 0.13812E+01 0.14787E+01 0.15659E+01<br> 0.16451E+01 0.17256E+01 0.18185E+01 0.19245E+01 0.20274E+01 0.20975E+01<br> 0.21064E+01 0.20423E+01 0.19136E+01 0.17422E+01 0.15509E+01 0.13576E+01<br>
0.11733E+01 0.10039E+01 0.85213E+00 0.71919E+00 0.60506E+00 0.50865E+00<br> 0.42832E+00 0.36211E+00 0.30796E+00 0.26397E+00 0.22794E+00 0.19846E+00<br> 0.17417E+00 0.15388E+00 0.13658E+00 0.12148E+00 0.10800E+00 0.95743E-01<br>
0.84450E-01 0.73978E-01 0.64256E-01 0.55330E-01 0.47290E-01 0.40346E-01<br> 0.34475E-01 0.29478E-01 0.25241E-01 0.21565E-01 0.18251E-01 0.15317E-01<br> 0.12762E-01 0.10603E-01<br> 0.10525E+01 0.11520E+01 0.12559E+01 0.13583E+01 0.14522E+01 0.15337E+01<br>
0.16067E+01 0.16837E+01 0.17780E+01 0.18920E+01 0.20079E+01 0.20919E+01<br> 0.21111E+01 0.20513E+01 0.19216E+01 0.17460E+01 0.15496E+01 0.13518E+01<br><br>
etc.<br><br>Any help/comments much appreciated,<br>Thank you,<br>Chris Rowan</div>
</blockquote></div>