CP2K Open Source Molecular Dynamics

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exercises:2015_ethz_mmm:simple_stm

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exercises:2015_ethz_mmm:simple_stm [2015/05/29 15:23] – pshindeexercises:2015_ethz_mmm:simple_stm [2015/06/01 14:43] – dpasserone
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 Download, as usual, the files from the media manager: {{exercise-10.2.tar.gz|}}. The 1h.1.5.inp file is **commented**). Download, as usual, the files from the media manager: {{exercise-10.2.tar.gz|}}. The 1h.1.5.inp file is **commented**).
  
-Please use command **module load cp2k/2.5.14075** to do this particular exercise.+Please use command **module load cp2k/2.5.14075** , as well as **module load python/2.7.9** to do this particular exercise.
 </note> </note>
 ===== 1. Task: Running the job and looking at the orbitals ===== ===== 1. Task: Running the job and looking at the orbitals =====
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 There will be an output file with the unoccupied energy levels and the last "**EIG**" file with occupied energy levels. There will be an output file with the unoccupied energy levels and the last "**EIG**" file with occupied energy levels.
-To plot the energy level diagram, copy and paste following lines into the python script **eldplot.py**. The file **energy.dat** contains energy eigenvalues (in a.u.) in a column from the output file at the previous step. The Fermi energy (**Ef** in a.u.) must be entered in the **eldplot.py** script. Use command **python eldplot.py** to get the energy level diagram as a png image. Identify the occupied and unoccupied energy levels and name them. Feel free to change the png image names.+To plot the energy level diagram, copy and paste following lines into the python script **eldplot.py**. The file **energy.dat** contains energy eigenvalues (in a.u.) in one column from the output file and from the EIG file. The Fermi energy (**Ef** in a.u., is the energy of the highest occupied value) must be entered in the **eldplot.py** script. Use the command **python eldplot.py** to get the energy level diagram as a postscript image. (use gs to visualize it). Identify the occupied and unoccupied energy levels and name them. Feel free to change the png image names.
 <code> <code>
 import matplotlib.pyplot as plt import matplotlib.pyplot as plt
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 #plt.show() #plt.show()
  
-# save plot in a png file +# save plot in a eps file 
-plt.savefig('ELD.png')+plt.savefig('ELD.eps')
  
 </code> </code>
exercises/2015_ethz_mmm/simple_stm.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1