I am tring to plot the LDOS using molekel. I dont want to use Xcrysden for this.
I am using Siesta 3.0-b. I am currently taking the generated LDOS file and processing it using the attached grid2cube.f util to convert the file to CUBE format. As a further check, I've tried processing RHO/DRHO files using the same utility. Either way, the output from the grid2cube processing doesnt make sense. The molekel functions that I plot are, well, meaningless. The grid2cube file is the version that came bundled with siesta 3.0-b. My only guess is that maybe there has been a change in the grid format produced by siesta that maybe hasnt been carried across to this utility, though I've compared the grid2cube file with 3.0-b and it seems the same. Has anyone got any ideas?
grid2cube.f
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