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--- exercises:2016_uzh_cmest:defects_in_silicon [2016/11/06 20:29] – created tmueller
+++ exercises:2016_uzh_cmest:defects_in_silicon [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 55: / Line 55: @@
 </code>
-Create a second input file ''silicon64.inp'' based on the above with 64 atoms in the cell. Run the calculation for both geometries and compare the single particle energy for both of them to make sure you got it right.
+Create a second input file ''silicon64.inp'' based on the above with 64 atoms in the cell. Run the calculation for both geometries and compare the single atom energy for both of them to make sure you got it right.
 <note tip>To speed up the calculation, use
+<code>
 mpirun -np 8 cp2k.popt -i silicon64.inp -o silicon64.out
+</code>
 </note>
+For both geometries create a vacancy by removing one Silicon, re-calculate the total energy and compare the it to the total energy of the intact bulk Silicon minus the single atom energy.
+<note tip>You may have to employ some of the techniques mentioned in [[calculating_pdos|Projected density of states for graphene and h-BN]] to make the calculations convergence.</note>
+Finally, calculate the band structure for the silicon8 geometries (with and without vacancy) as shown in the exercise [[band_structure_calculation|Getting the band structure of graphene]] between $\Gamma$, $X$, $K$, $\Gamma$ and compare them.