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--- benzen_eigenvalues [2009/11/27 12:10]
prokop
+++ benzen_eigenvalues [2013/10/23 11:02]
prokop
@@ Line 120: / Line 120: @@
 ===== 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:
@@ Line 140: / Line 140: @@
 {{: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>

Nanosurf Lab