[xcrysden] Error Opening Cube File

[Christopher Rowan]

>
> Hello,
>
> 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:
>
> ERROR: ERROR: An Error occured, while reading XSF file
> /home/chrisr/xcrys_tmp/xc_
> 32537/denpot.xsf.raw
>
> and nothing is loaded.
>
> The cube file looks something like:
>
>  SystemLabel.RHO.cube
>  SystemLabel.RHO.cube
>     0   -3.000000   -3.000000   -3.000000
>    50    0.122449    0.000000    0.000000
>    50    0.000000    0.122449    0.000000
>    50    0.000000    0.000000    0.122449
>   0.10791E+01  0.11755E+01  0.12777E+01  0.13812E+01  0.14787E+01
> 0.15659E+01
>   0.16451E+01  0.17256E+01  0.18185E+01  0.19245E+01  0.20274E+01
> 0.20975E+01
>   0.21064E+01  0.20423E+01  0.19136E+01  0.17422E+01  0.15509E+01
> 0.13576E+01
>   0.11733E+01  0.10039E+01  0.85213E+00  0.71919E+00  0.60506E+00
> 0.50865E+00
>   0.42832E+00  0.36211E+00  0.30796E+00  0.26397E+00  0.22794E+00
> 0.19846E+00
>   0.17417E+00  0.15388E+00  0.13658E+00  0.12148E+00  0.10800E+00
> 0.95743E-01
>   0.84450E-01  0.73978E-01  0.64256E-01  0.55330E-01  0.47290E-01
> 0.40346E-01
>   0.34475E-01  0.29478E-01  0.25241E-01  0.21565E-01  0.18251E-01
> 0.15317E-01
>   0.12762E-01  0.10603E-01
>   0.10525E+01  0.11520E+01  0.12559E+01  0.13583E+01  0.14522E+01
> 0.15337E+01
>   0.16067E+01  0.16837E+01  0.17780E+01  0.18920E+01  0.20079E+01
> 0.20919E+01
>   0.21111E+01  0.20513E+01  0.19216E+01  0.17460E+01  0.15496E+01
> 0.13518E+01
>
> etc.
>
> Any help/comments much appreciated,
> Thank you,
> Chris Rowan
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/xcrysden/attachments/20100806/358792f5/attachment.htm