exercises:2016_ethz_mmm:simple_stm
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exercises:2016_ethz_mmm:simple_stm [2016/05/20 08:14] – [1. Task: Running the job and looking at the orbitals] pshinde | exercises:2016_ethz_mmm:simple_stm [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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</ | </ | ||
- | There will a lot of " | + | There will a lot of " |
< | < | ||
import matplotlib.pyplot as plt | import matplotlib.pyplot as plt | ||
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# Open file | # Open file | ||
- | f = open('energy.dat', ' | + | f = open('energy_ref.dat', ' |
lines = f.readlines() | lines = f.readlines() | ||
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<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 (" | + | - 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.1463732098.txt.gz · Last modified: 2020/08/21 10:15 (external edit)