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electron density map for a specific range

Posted: Tue May 20, 2014 4:37 pm
by jasius
Dear all, how do I calculate electron density into cube for a specific energies or bands? For example, HOMO, e.g. certain range of the highest filled bands?

thanks

Jonas

electron density map for a specific range

Posted: Tue May 27, 2014 2:04 pm
by admin
please have a look at the manual, chapter 'band decomposed chargedensity' and choose the LPARD=.True' (and all other parameters
appropriate to select the states such that the states you want to show are included in your density plot)