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exercises:2016_ethz_mmm:simple_stm [2016/05/20 14:50]
dpasserone
exercises:2016_ethz_mmm:simple_stm [2016/05/30 11:41] (current)
dpasserone
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 </​code>​ </​code>​
  
-There will a lot of "​**EIG**"​ files, but only the last ("​**EIG-1_0.MOLog**"​) file is of use for the energy level diagram plotting. Remove the other "​**EIG**"​ files by using the command "** rm *EIG-1_0_*.MOLog**"​. To plot the energy level diagram, extract the energies from the eigenvalues file, and copy them (single column) into a file with the same shape as the provided example **energy_ref.dat*. Copy and paste following lines into the python script **eldplot.py**. The file **energy_ref.dat** contains the energy eigenvalues (in a.u.) in one column from the last "​**EIG**"​ file (you can also use two names for the two molecules). The Fermi energy (**Ef** [a.u], is the energy of the highest occupied level) must be entered in the **eldplot.py** script. Use the command **python eldplot.py** to get the energy level diagram as a png image. (use display command to visualize it). Identify the occupied and unoccupied energy levels and name them. Feel free to change the png image name.+There will a lot of "​**EIG**"​ files, but only the last ("​**EIG-1_0.MOLog**"​) file is of use for the energy level diagram plotting. Remove the other "​**EIG**"​ files by using the command "** rm *EIG-1_0_*.MOLog**"​. To plot the energy level diagram, extract the energies from the eigenvalues file, and copy them (single column) into a file with the same shape as the provided example **energy_ref.dat**. Copy and paste following lines into the python script **eldplot.py**. The file **energy_ref.dat** contains the energy eigenvalues (in a.u.) in one column from the last "​**EIG**"​ file (you can also use two names for the two molecules). The Fermi energy (**Ef** [a.u], is the energy of the highest occupied level) must be entered in the **eldplot.py** script. Use the command **python eldplot.py** to get the energy level diagram as a png image. (use display command to visualize it). Identify the occupied and unoccupied energy levels and name them. Feel free to change the png image name.
 <​code>​ <​code>​
 import matplotlib.pyplot as plt import matplotlib.pyplot as plt
exercises/2016_ethz_mmm/simple_stm.txt ยท Last modified: 2016/05/30 11:41 by dpasserone