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--- exercises:2017_uzh_cmest:defects_in_silicon [2017/10/31 18:19] – created tmueller
+++ exercises:2017_uzh_cmest:defects_in_silicon [2017/10/31 18:20] – tmueller
@@ Line 55: / Line 55: @@
 </code>
-Create a second input file ''silicon64.inp'' based on the above with 64 atoms in the cell (do not use ''MULTIPLE_UNIT_CELL'' but actually replicate the ''Si ...'' entries by hand (and make sure you don't forget to update the ''CELL'').
+Create a second input file ''silicon64.inp'' based on the above with 64 atoms in the cell (do not use ''MULTIPLE_UNIT_CELL'' but actually replicate the ''Si ...'' entries by hand and make sure you don't forget to update 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.
@@ Line 65: / Line 65: @@
 </note>
-For both geometries create a vacancy by removing one Silicon, re-calculate the total energy and compare it to the total energy of the intact bulk Silicon minus the single atom energy. What do you observe? Why?
+For both geometries create a vacancy by removing one Silicon atom, re-calculate the total energy and compare it to the total energy of the intact bulk Silicon minus the single atom energy. What do you observe? Why?
-<note tip>You may have to employ some of the techniques mentioned in [[PDOS|Projected density of states and Band structure for WO$_3$]] to make the calculations convergence.</note>
+<note tip>You may have to employ some of the techniques mentioned in [[PDOS|Projected density of states and Band structure for WO$_3$]] to make the calculations converge.</note>
 Finally, calculate the band structure for the silicon8 geometries (with and without vacancy) as shown in the exercise [[PDOS|Projected density of states and Band structure for WO$_3$]] between $\Gamma$, $X$, $K$, $\Gamma$ and compare them.