exercises:2016_uzh_cmest:defects_in_silicon
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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 | ||
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- | Create a second input file '' | + | Create a second input file '' |
<note tip>To speed up the calculation, | <note tip>To speed up the calculation, | ||
+ | < | ||
mpirun -np 8 cp2k.popt -i silicon64.inp -o silicon64.out | mpirun -np 8 cp2k.popt -i silicon64.inp -o silicon64.out | ||
+ | </ | ||
</ | </ | ||
+ | |||
+ | 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.</ | ||
+ | |||
+ | 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. |
exercises/2016_uzh_cmest/defects_in_silicon.1478464190.txt.gz · Last modified: 2020/08/21 10:15 (external edit)