exercises:2018_ethz_mmm:stm_2018
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exercises:2018_ethz_mmm:stm_2018 [2018/05/10 13:06] – dpasserone | exercises:2018_ethz_mmm:stm_2018 [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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=====Simulation of STM and AFM images for two short graphene nanoribbons with different chemical termination===== | =====Simulation of STM and AFM images for two short graphene nanoribbons with different chemical termination===== | ||
+ | <note warning> | ||
+ | In case you do not want to use the quantum-mobile VM, you will need to install the asetk and ProbeParticle packages: | ||
+ | < | ||
+ | git clone https:// | ||
+ | pip install -e asetk | ||
+ | </ | ||
+ | and | ||
+ | < | ||
+ | git clone https:// | ||
+ | cd ProbeParticleModel/ | ||
+ | git checkout dev | ||
+ | </ | ||
+ | |||
+ | </ | ||
download from [[https:// | download from [[https:// | ||
- | connect to hypatia: | + | |
< | < | ||
tar -xvf exercise_10.tar | tar -xvf exercise_10.tar | ||
Line 80: | Line 94: | ||
</ | </ | ||
The program will compute the 4 highest occupied and 4 lowest unoccupied KS orbitals. | The program will compute the 4 highest occupied and 4 lowest unoccupied KS orbitals. | ||
- | visualize | + | Visualize |
Line 108: | Line 122: | ||
Now we can simulate for the same ribbon a nc-AFM image: | Now we can simulate for the same ribbon a nc-AFM image: | ||
<note important> | <note important> | ||
- | Go the the AFM directory of TASK_1 | + | Go the the AFM directory of TASK_1 |
- | copy there the p.xyz file that you have in the STM directory | + | copy there the p.xyz file that you havein |
and execute: | and execute: | ||
Line 162: | Line 176: | ||
</ | </ | ||
+ | <note important> | ||
+ | Look at the KS orbitals (especially HOMO and LUMO) for both spin UP and DOWN | ||
+ | </ | ||
<note important> | <note important> | ||
Notice the difference between the images in TASK_2 and the images in TASK_1 | Notice the difference between the images in TASK_2 and the images in TASK_1 |
exercises/2018_ethz_mmm/stm_2018.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1