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exercises:2018_ethz_mmm:bands_ii_2018 [2018/05/03 07:39] – dpasseroneexercises:2018_ethz_mmm:bands_ii_2018 [2020/08/21 10:15] (current) – external edit 127.0.0.1
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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://polybox.ethz.ch/index.php/s/CH5VdcI40YdELez|here]]  and move it to the directory where you would like to have+Download the tar file exercise_9.tar [[https://polybox.ethz.ch/index.php/s/CH5VdcI40YdELez|here]]  and move it to the directory where you would like to have the
 exercise_9 exercise_9
 Execute the command Execute the command
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 [[http://www.quantum-espresso.org/]] [[http://www.quantum-espresso.org/]]
-</note>+
  
 ===TASK_0==== ===TASK_0====
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 </note> </note>
  
-===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 si.out is already present===
 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
 <code> <code>
-qsub run+./run
 </code> </code>
-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:
 <code> <code>
 grep "Fermi" si.out grep "Fermi" si.out
 +</code>
 +<code>
 python bands.py python bands.py
 </code> </code>
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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
 <code> <code>
-qsub run+./run
 </code> </code>
 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
 </note> </note>
 +
 +**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 
 +<code>
 +./plot_qe_bands.py 7agnr_1uc.save
 +</code> 
 +to plot the bands in TASK_6
 +and
 +<code>
 +./plot_qe_bands.py 7agnr_2uc.save
 +</code>
 +to plot teh bands in TASK_7.
 +
 +Additionally in the TASK_6 directory execution of:
 +<code>
 +./plot_qe_bands.py 7agnr_1uc.save  --add_dir ../TASK_7/7agnr_2uc.save --fold 2
 +</code>
 +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_2018.1525333189.txt.gz · Last modified: 2020/08/21 10:15 (external edit)