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
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jasius
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electron density map for a specific range
Last edited by jasius on Tue May 20, 2014 4:37 pm, edited 1 time in total.
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admin
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electron density map for a specific range
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)
appropriate to select the states such that the states you want to show are included in your density plot)
Last edited by admin on Tue May 27, 2014 2:04 pm, edited 1 time in total.