exercises:2018_ethz_mmm:stm_2018
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exercises:2018_ethz_mmm:stm_2018 [2018/05/09 16:39] – created 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 a graphene nanoribbons | + | =====Simulation of STM and AFM images for two short graphene nanoribbons |
- | + | < | |
- | < | + | In case you do not want to use the quantum-mobile VM, you will need to install the asetk and ProbeParticle packages: |
- | connect | + | |
< | < | ||
- | ssh -X EMPA-USER@jump1.empa.ch | + | git clone https:// |
- | ssh -X hypatia | + | pip install |
- | </ | + | </ |
+ | and | ||
< | < | ||
- | module load python/2.7.12 | + | git clone https://github.com/ |
+ | cd ProbeParticleModel/ | ||
+ | git checkout dev | ||
</ | </ | ||
+ | |||
+ | </ | ||
+ | download from [[https:// | ||
- | **go to your scratch directory: | ||
< | < | ||
- | cd / | + | tar -xvf exercise_10.tar |
+ | cd exercise_10 | ||
</ | </ | ||
- | and copy there the tar file of the exercise: | + | |
- | < | + | |
- | cp / | + | |
- | tar -xvf exercise_12.tar | + | |
- | cd exercise_12 | + | |
- | </ | + | |
- | </ | + | |
We consider two possible chemical terminations for a finite size 7-AGNR. | We consider two possible chemical terminations for a finite size 7-AGNR. | ||
Line 31: | Line 32: | ||
===TASK_1=== | ===TASK_1=== | ||
+ | < | ||
+ | cd TASK_1 | ||
+ | </ | ||
+ | |||
Have a look to the cp2k input file cp2k.inp | Have a look to the cp2k input file cp2k.inp | ||
used to obtain quickly the optimized geometry of a ribbon adsorbed on a Au substrate. | used to obtain quickly the optimized geometry of a ribbon adsorbed on a Au substrate. | ||
The ribbon is modelled within DFTB (similar to tight binding) while the substrate is modelled | The ribbon is modelled within DFTB (similar to tight binding) while the substrate is modelled | ||
via Embedded Atom Model. | via Embedded Atom Model. | ||
- | An empirical potential in teh form of C6/R^6 plus a pauli repulsion | + | An empirical potential in the form of C6/R^6 plus a Pauli repulsion |
- | is added to couple the adsorbate/ | + | are added to couple the adsorbate/ |
Two geometry fiels are present: mol.xyz and all.xyz | Two geometry fiels are present: mol.xyz and all.xyz | ||
- | The input needs both of them. | + | The cp2k program will need both of them. |
- | Have a look at the geometry of the system using ASE: | + | Have a look at the geometry of the system using ASE or vmd |
+ | for both all.xyz and mol.xyz: | ||
< | < | ||
Line 58: | Line 64: | ||
<note important> | <note important> | ||
- | submit the geometry | + | submit the geometry |
< | < | ||
- | qsub run | + | ./run |
</ | </ | ||
+ | |||
+ | Have a look at the final geometry optained (you can extract the last frame from | ||
+ | the file PROJ-pos-1.xyz) | ||
After completion of the optimization you should extract the final coordinates of the molecule | After completion of the optimization you should extract the final coordinates of the molecule | ||
- | and copy them in the STM directory to compute the KS orbitals and to ocmpute | + | (first 80 atoms) |
- | you can extract the coordinates running the following script: | + | and to compute |
< | < | ||
- | ./pos.sc | + | tail -442 PROJ-pos-1.xyz | head -82 > p.xyz |
+ | mv p.xyz STM | ||
</ | </ | ||
- | </ | ||
- | Now go to the STM directory andsubmit the run script | + | |
+ | Now go to the directorySTM | ||
< | < | ||
- | qsub run | + | cd STM |
</ | </ | ||
- | The program will compute | + | and have a look to the input file cp2k.inp used to converge the |
- | You can produce a contour plot of each orbital on a plane ~2A above the ribbon running a pyhton script: | + | wavefunction of the system |
+ | Execute | ||
< | < | ||
- | ./plotorbitals.sc | + | cd STM |
+ | ./run | ||
</ | </ | ||
- | I will also show you how to visualize | + | The program |
+ | Visualize | ||
- | To obtain | + | |
+ | |||
+ | To obtain | ||
into a single cube file: | into a single cube file: | ||
< | < | ||
- | qsub run_sumbias | + | ./run_sumbias |
</ | </ | ||
you will then obtain a cube file for each desired bias voltage (see the script run_sumbias) | you will then obtain a cube file for each desired bias voltage (see the script run_sumbias) | ||
- | Now you can compuyte | + | Now you can compute |
< | < | ||
- | qsub run_stm | + | ./run_stm |
</ | </ | ||
Please note that we are simulating a molecule, we do not include the electrons of the substrate | Please note that we are simulating a molecule, we do not include the electrons of the substrate | ||
- | thus we have a disceret | + | thus we have a discrete |
- | that fall in the HOMO-LUMO gap we will obtain an empty image | + | |
- | Now we can simulate for teh same ribbon a AFM image: | + | <note warning> |
- | Go the the AFM directory of TASK_1 | + | why some of the STM images look empty? |
- | copy there the p.xyz file that you find in the STM directory | + | </ |
+ | </ | ||
+ | |||
+ | Now we can simulate for the same ribbon a nc-AFM image: | ||
+ | <note important> | ||
+ | Go the the AFM directory of TASK_1 | ||
+ | copy there the p.xyz file that you havein | ||
and execute: | and execute: | ||
Line 110: | Line 130: | ||
</ | </ | ||
It will take ~ 5 minutes, then you will find a dir containing the AFM simulated image. | It will take ~ 5 minutes, then you will find a dir containing the AFM simulated image. | ||
+ | </ | ||
===TASK_2=== | ===TASK_2=== | ||
- | Repeat | + | Modify the geometry of TASK_1 removing one H atom from each C-H2 at the termini of the ribbon (remove two H atoms in total). |
+ | Create the corresponding mol.xyz and all.xyz files, optimize the geometry, compute STM and nc-AFM images | ||
+ | repeating | ||
<note warning> | <note warning> | ||
- | Be carefulhere | + | Be careful: here we do a spin polarised |
we have to distinguish the three C atoms of one terminus of the ribbon from the | we have to distinguish the three C atoms of one terminus of the ribbon from the | ||
- | three of the opposite terminus calling them C1 and C2. | + | three of the opposite terminus calling them C1 and C2. For these atoms |
+ | we will define a guess electronic configuration with spin up on one side and spin down on the opposite side. | ||
+ | This is achieved defining a occupation unbalance in the alpha and beta orbitals (try to identify this section of the input | ||
+ | and note that the calculation is performed for a spin multiplicity of 1) | ||
- | When the file p.xyz is created | + | The file p.xyz in teh STM directory should look similar |
- | copy it immediateli to the AFM dir. | + | |
- | Now, before executing the instructions for the STM dir | + | |
- | edit the file p.xyz and modify it in such a way that | + | |
- | the first three C atoms will be labelled as C1 | + | |
- | and the C atoms from 4 to 6 will be labelled as C2 | + | |
< | < | ||
- | 222 | + | |
- | | + | i = 49, E = -140.2738100175 |
- | | + | |
- | | + | H 4.2778729017 |
- | C1 | + | |
- | | + | C |
- | C2 56.3619529363 | + | . |
- | C2 56.3601930737 | + | . |
- | | + | . |
- | H | + | C1 5.3788157746 |
+ | . | ||
+ | . | ||
+ | C1 | ||
+ | . | ||
+ | . | ||
+ | C1 5.3792136407 | ||
+ | . | ||
+ | . | ||
+ | . | ||
+ | C2 21.1530397078 | ||
+ | . | ||
+ | C2 21.1385072480 | ||
+ | . | ||
+ | C2 21.1533012965 | ||
+ | . | ||
+ | . | ||
+ | | ||
</ | </ | ||
</ | </ | ||
+ | <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 | ||
In TASK_2 we have KS states localised at the termini of the ribbon. | In TASK_2 we have KS states localised at the termini of the ribbon. | ||
These states are suppressed by the addiitonal H atoms in TASK_1 | These states are suppressed by the addiitonal H atoms in TASK_1 | ||
+ | </ | ||
+ | <note important> | ||
+ | why some STM images are remarkably asymmetric? Is this correct? | ||
</ | </ | ||
exercises/2018_ethz_mmm/stm_2018.1525883960.txt.gz · Last modified: 2020/08/21 10:15 (external edit)