[DFTB-Plus-User] Manipulate cube file after waveplot

[David A. Cornil]

Dear dftb+ users,



I have a question regarding the manipulation of cube files produced by
Waveplot.

Based on the manual and tutorials, I made a dftb+ calculation (18.2
version) followed by a waveplot one for an interfacial system.

I have now three cube files with the charge density (interface A and the
two separated parts B and C) and I want to visualize the cube difference (A
– B – C ). Generally, I used the cubman utility from gaussian but it seems
that there is an issue somewhere. I can visualize each individual cube, but
when I apply cubman I have this kind of error :

“error on data conversion.

formatted, sequential access record = 3

In source file junk.f, at line number 36”

Is it an error of format in the cube file produced by waveplot ? When I
look to the cube structure it seems that the grid is arranged in a
different way (number of columns) compared to “traditional” gaussian cube.

Has anyone already faced this issue and have an idea about how to solve
this problem and manipulate waveplot cubes ?



Best regards,



David Cornil
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