exercises:2015_ethz_mmm:simple_stm
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exercises:2015_ethz_mmm:simple_stm [2015/05/29 11:03] – pshinde | exercises:2015_ethz_mmm:simple_stm [2015/06/01 14:42] – 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/trunk.2.5.13191** to do this particular exercise. | + | Please use command **module load cp2k/2.5.14075** to do this particular exercise. |
</ | </ | ||
===== 1. Task: Running the job and looking at the orbitals ===== | ===== 1. Task: Running the job and looking at the orbitals ===== | ||
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&END | &END | ||
- | &MO | + | |
- | ! molecular orbitals eigenvalues and molecular ocuupations after each scf | + | |
- | | + | |
- | ! add the last iteration with description | + | |
- | | + | |
- | ! printing of eigenvalues of molecular orbitals | + | |
- | | + | |
- | ! also print occupation of the molecular orbitals | + | |
- | | + | |
- | &END | + | |
- | &END | + | |
</ | </ | ||
- | There will be an output file with the energy levels and their occupation. The last one can be easily found... | + | There will be an output file with the unoccupied |
- | + | 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 | |
- | 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. | + | |
< | < | ||
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(' | + | plt.savefig(' |
</ | </ |
exercises/2015_ethz_mmm/simple_stm.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1