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--- exercises:2018_ethz_mmm:bands_ii_2018 [2018/05/03 07:44] – dpasserone
+++ exercises:2018_ethz_mmm:bands_ii_2018 [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
 =====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
 Execute the command
@@ Line 24: / Line 24: @@
 [[http://www.quantum-espresso.org/]]
-</note>
 ===TASK_0====
@@ Line 148: / Line 148: @@
 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>
+**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**