exercises:2018_ethz_mmm:kmc2018
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| exercises:2018_ethz_mmm:kmc2018 [2018/03/08 08:47] – dpasserone | exercises:2018_ethz_mmm:kmc2018 [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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| ===== | ===== | ||
| + | <note tip> | ||
| + | Please download the program **kinetic_monte_carlo.py** from [[https:// | ||
| + | </ | ||
| The molecule shown in the image (hexaiodo-substituted | The molecule shown in the image (hexaiodo-substituted | ||
| macrocycle cyclohexa-m-phenylene (CHP) ), when deposited on a noble metal substrate such as | macrocycle cyclohexa-m-phenylene (CHP) ), when deposited on a noble metal substrate such as | ||
| Line 28: | Line 31: | ||
| Molecules that " | Molecules that " | ||
| A few snapshots of the system during time evloution are saved as images. | A few snapshots of the system during time evloution are saved as images. | ||
| + | |||
| + | Execute the program | ||
| + | < | ||
| + | python kinetic_monte_carlo.py | ||
| + | </ | ||
| + | |||
| The program asks you for some input: | The program asks you for some input: | ||
| < | < | ||
| - | coverage | ||
| update graph each steps | update graph each steps | ||
| + | coverage | ||
| temperature in K | temperature in K | ||
| diffusion barrier | diffusion barrier | ||
| Line 43: | Line 52: | ||
| execute the program with the following parameters: | execute the program with the following parameters: | ||
| < | < | ||
| - | coverage 0.1 | ||
| update graph each steps 1000 | update graph each steps 1000 | ||
| - | number of steps 300000 | + | coverage 0.3 |
| + | number of steps 130000 | ||
| temperature in K 300 | temperature in K 300 | ||
| diffusion barrier 0.1 | diffusion barrier 0.1 | ||
| Line 60: | Line 69: | ||
| execute the program with the following parameters: | execute the program with the following parameters: | ||
| < | < | ||
| - | coverage 0.1 | ||
| update graph each steps 1000 | update graph each steps 1000 | ||
| + | coverage 0.3 | ||
| number of steps 300000 | number of steps 300000 | ||
| temperature in K 300 | temperature in K 300 | ||
exercises/2018_ethz_mmm/kmc2018.1520498822.txt.gz · Last modified: (external edit)