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benzen_eigenvalues [2009/12/13 10:45]
prokop
benzen_eigenvalues [2017/03/06 14:55] (current)
Line 127: Line 127:
   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>​
Line 140: Line 140:
  
 {{:​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>​
  
  
  
benzen_eigenvalues.1260697547.txt.gz ยท Last modified: 2011/02/18 13:14 (external edit)