exercises:2018_ethz_mmm:bands_ii_2018
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exercises:2018_ethz_mmm:bands_ii_2018 [2018/05/03 07:39] – dpasserone | exercises:2018_ethz_mmm:bands_ii_2018 [2018/05/03 15:26] – dpasserone | ||
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=====Calculation of the bandstructure of Si and of a graphene nanoribbon by means of DFT with different settings===== | =====Calculation of the bandstructure of Si and of a graphene nanoribbon by means of DFT with different settings===== | ||
- | Download the tar file exercise_9.tar [[https:// | + | Download the tar file exercise_9.tar [[https:// |
exercise_9 | exercise_9 | ||
Execute the command | Execute the command | ||
Line 80: | Line 80: | ||
</ | </ | ||
- | ===TASK_2 DO NOT EXECUTE THE SCRIPT RUN it requires too much memory=== | + | ===TASK_2 DO NOT EXECUTE THE SCRIPT RUN it requires too much memory |
Here the //**run**// script contains the data to run a calculation for a large Si cell | Here the //**run**// script contains the data to run a calculation for a large Si cell | ||
There are 216 atoms corresponding to 3x3x3 of the conventional cell (8 atoms per cell in the conventional cell thus 3*3*3*8 atoms in total) used in the previous calculations | There are 216 atoms corresponding to 3x3x3 of the conventional cell (8 atoms per cell in the conventional cell thus 3*3*3*8 atoms in total) used in the previous calculations | ||
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submit the calculation | submit the calculation | ||
< | < | ||
- | qsub run | + | ./run |
</ | </ | ||
- | once THE CALCULATION IS COMPLETED plot the bands | + | once THE CALCULATION IS COMPLETED plot the bands providing the value of the fermi level that you obtain with the command: |
< | < | ||
grep " | grep " | ||
+ | </ | ||
+ | < | ||
python bands.py | python bands.py | ||
</ | </ | ||
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following the procedure of TASK_3 submit the calculation and plot the bandstructure | following the procedure of TASK_3 submit the calculation and plot the bandstructure | ||
< | < | ||
- | qsub run | + | ./run |
</ | </ | ||
wait for all calculations to be cmpleted and | wait for all calculations to be cmpleted and | ||
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Compare the vectors of the simulation cell and the vectors of the reciprocal cell as printed in the output (si.out) with the same quantities present in the output of TASK_3 | Compare the vectors of the simulation cell and the vectors of the reciprocal cell as printed in the output (si.out) with the same quantities present in the output of TASK_3 | ||
</ | </ | ||
+ | |||
+ | **TASK_6 and TASK_7** | ||
+ | In TASK_6 and TASK_7 you will find scf.in and bands.in to compute the bandstructure of a 7AGNR nanoribbon | ||
+ | from it's primitive cell (TASK_6) and in a double cell (TASK_7 containing two units) | ||
+ | |||
+ | use | ||
+ | < | ||
+ | ./ | ||
+ | </ | ||
+ | to plot the bands in TASK_6 | ||
+ | and | ||
+ | < | ||
+ | ./ | ||
+ | </ | ||
+ | to plot teh bands in TASK_7. | ||
+ | |||
+ | Additionally in the TASK_6 directory execution of: | ||
+ | < | ||
+ | ./ | ||
+ | </ | ||
+ | will create a superposition of the two plots | ||
+ | |||
+ | **the accuracy of the calculations is poor to allow execution of the PC** |
exercises/2018_ethz_mmm/bands_ii_2018.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1