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benzen_eigenvalues [2009/12/13 10:45] prokop |
benzen_eigenvalues [2017/03/06 14:55] (current) |
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iewform = 1 ! individual levels listed bellow will be plotted in separated files | iewform = 1 ! individual levels listed bellow will be plotted in separated files | ||
npbands = 2 ! number of molecular levels to be plotted | npbands = 2 ! number of molecular levels to be plotted | ||
- | pbands =36,37 ! list of molecular levels to be plotted | + | pbands =15,16 ! list of molecular levels to be plotted |
&END | &END | ||
</code> | </code> | ||
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{{:benzen:benzen_lumo.png|LUMO benzen}} | {{:benzen:benzen_lumo.png|LUMO benzen}} | ||
+ | |||
+ | <code> | ||
+ | &MESH | ||
+ | iewform = 2 ! sum density in energy window | ||
+ | ewfewin_min = -8.16 ! lower energy bound | ||
+ | ewfewin_max = -2.16 ! lower energy bound | ||
+ | &END | ||
+ | </code> | ||