CP2K Open Source Molecular Dynamics

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exercises:2018_ethz_mmm:stm_2018 [2018/05/10 13:07] – dpasseroneexercises:2018_ethz_mmm:stm_2018 [2018/05/10 13:24] – dpasserone
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 </code> </code>
 The program will compute the 4 highest occupied and 4 lowest unoccupied KS orbitals. The program will compute the 4 highest occupied and 4 lowest unoccupied KS orbitals.
-visualize the orbitals with VMD+Visualize the orbitals with VMD (remember **+** and **-**)
  
  
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 </note> </note>
  
 +<note important>
 +Look at the KS orbitals (especially HOMO and LUMO) for both spin UP and DOWN
 +</note>
 <note important> <note important>
 Notice the difference between the images in TASK_2 and the images in TASK_1 Notice the difference between the images in TASK_2 and the images in TASK_1
exercises/2018_ethz_mmm/stm_2018.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1