exercises:2014_ethz_mmm:simple_stm
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exercise:simple_stm [2014/05/09 09:21] – dpasserone | exercise:simple_stm [2014/05/09 09:34] – dpasserone | ||
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- | <note tip> | + | <note tip> |
+ | Hitting ** ls -ltr ** will allow you to see on the last lines of the screen the most recent files. | ||
+ | </ | ||
- | + | <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? |
- | - 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 at the cube files corresponding to the most interesting levels (close to Fermi...). Comment on the distribution of the states. |
+ | </ | ||
===== 2. Task: Producing a simple STM image ===== | ===== 2. Task: Producing a simple STM image ===== | ||
Line 60: | Line 63: | ||
< | < | ||
Run the program in the following way: | Run the program in the following way: | ||
- | > stm -c 2h*STM*.cube --isovalues 1E-5 > stm.out | + | $ module load boost/ |
+ | $ module load mkl | ||
+ | $ stm -c 2h*STM*.cube --isovalues 1E-5 > stm.out | ||
</ | </ | ||
The resulting .igor files contain the z profile (in bohr) and may for example be plotted by gnuplot: | The resulting .igor files contain the z profile (in bohr) and may for example be plotted by gnuplot: | ||
+ | < | ||
+ | gnuplot | ||
+ | set pm3d map | ||
+ | set size square | ||
+ | set xrange [...... | ||
+ | set yrange [..... | ||
+ | |||
+ | splot " | ||
+ | |||
+ | </ | ||
+ | Where instead of " | ||
+ | <note important> | ||
+ | - In the output file of cp2k, the program tells you how many states have contributed to each STM image. Discuss the images that you see in the two cases. | ||
+ | - What makes the 1h* case particular with respect to the 2h*? | ||
+ | - Change the isosurface and look at the z-range. Discuss the changes in the range. | ||
+ | - Would you define the differences between 1h and 2h in the STM images as more of structural origin or electronic origin? | ||
+ | </ |
exercises/2014_ethz_mmm/simple_stm.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1