exercises:2016_ethz_mmm:simple_stm
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
exercises:2016_ethz_mmm:simple_stm [2016/05/20 07:26] – [2. Task: Producing a simple STM image] pshinde | exercises:2016_ethz_mmm:simple_stm [2016/05/20 08:20] – [1. Task: Running the job and looking at the orbitals] pshinde | ||
---|---|---|---|
Line 48: | Line 48: | ||
</ | </ | ||
- | There will be an output file with the unoccupied energy levels and the last " | + | There will a lot of " |
- | 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** | + | |
< | < | ||
import matplotlib.pyplot as plt | import matplotlib.pyplot as plt | ||
Line 112: | Line 111: | ||
<note important> | <note important> | ||
- Draw the energy level diagram for the two molecules. What is the energy gap in the two cases? What are the differences? | - Draw the energy level diagram for the two molecules. What is the energy gap in the two cases? What are the differences? | ||
- | - Look with vmd at the cube files corresponding to the most interesting levels (close to Fermi...). Comment on the distribution of the states. | + | - Look with vmd the WFN cube files corresponding to the most interesting levels (close to the Fermi energy). Use command e.g. vmd -e orbitals.vmd 2H-WFN_00094_1-1_0.cube |
</ | </ | ||
exercises/2016_ethz_mmm/simple_stm.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1