[QE-users] Generated cube files with environ software

Chame Pallavi chame.pallavi at students.iiserpune.ac.in
Thu Nov 2 10:02:53 CET 2023


Dear all,

I performed a relaxed calculation for a molecule using Quantum Espresso (v
7.1) with solvent effects incorporated using the Environ software ( version
3.0). During  my calculation, I used "verbose = 2" setting  in the environ
file, which generated different cube files, including  dvtot.cube,
environ.debug, velectrostatic.cube, vreference.cube and vsoftcavity.cube.
But I am not able to understand the information available in these cube
files. Is there any resource from where I'll get detailed information about
this content?

Thank You

Regards
Pallavi
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