benzen_eigenvalues
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benzen_eigenvalues [2009/11/27 12:10] prokop |
benzen_eigenvalues [2017/03/06 14:55] (current) |
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| ===== Real-space electronic density ===== | ===== Real-space electronic density ===== | ||
| - | Sometimes is more illustrative to visualize the electron density in real-space. This can help as a primitive estimation of STM images or it can provide more information about spatial (de)localization certain molecular levels. Here we'll visualize HOMO and LUMO state of the molecule. To do this, we need to first switch on keyword ''iwrtewf'' in **''fireball.in''** file (the section **''&OUTPUT''**). As a next step, we need to create a new section in **''fireball.in''** called **''&MESH''** with following keywords: | + | Sometimes is more illustrative to visualize the electron density in real-space. This can help as a primitive estimation of STM images or it can provide more information about spatial (de)localization certain molecular levels. Here we'll visualize HOMO and LUMO state of the molecule. To do this, we need to first switch on keyword **''iwrtewf''** in **''fireball.in''** file (the section **''&OUTPUT''**). As a next step, we need to create a new section in **''fireball.in''** called **''&MESH''** with following keywords: |
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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}} | ||
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| + | <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> | ||
benzen_eigenvalues.1259320207.txt.gz ยท Last modified: 2011/02/18 13:14 (external edit)
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