exercises:2016_uzh_cmest:band_structure_calculation
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exercises:2016_uzh_cmest:band_structure_calculation [2016/11/05 22:37] – created tmueller | exercises:2016_uzh_cmest:band_structure_calculation [2016/11/06 15:06] – tmueller | ||
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SPECIAL_POINT 0.0 | SPECIAL_POINT 0.0 | ||
SPECIAL_POINT 1./2. 0.0 0.0 | SPECIAL_POINT 1./2. 0.0 0.0 | ||
- | | + | NPOINTS |
- | SPECIAL_POINT 0.0 | + | |
- | | + | |
&END | &END | ||
&END BAND_STRUCTURE | &END BAND_STRUCTURE | ||
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&END FORCE_EVAL | &END FORCE_EVAL | ||
</ | </ | ||
+ | |||
+ | <note important> | ||
+ | |||
+ | Some notes on the input file: | ||
+ | * By specifying the '' | ||
+ | * While you could specify the K-Points directly, we are using the Monkhorst-Pack scheme [(http:// | ||
+ | * After the basic calculation, | ||
+ | * The keyword '' | ||
+ | * The '' | ||
+ | |||
+ | Now, when you run this input file you will get in addition the the output file, a file named '' | ||
+ | |||
+ | < | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | 8 | ||
+ | | ||
+ | | ||
+ | | ||
+ | 8 | ||
+ | | ||
+ | | ||
+ | | ||
+ | [...] | ||
+ | </ | ||
+ | |||
+ | For each set there is a block named '' | ||
+ | |||
+ | Your tasks: | ||
+ | |||
+ | * Lookup the special points for the $\Gamma$, $M$, $K$ points in the mentioned paper (make sure you choose the right lattice). Calculate and plot the band structure for graphene from $\Gamma$ over $M$, $K$ back to $\Gamma$ (you are free to decide whether to use multiple K-Point sets are multiple special points in a single set). Mark the special points. Choose an appropriate number of interpolation points to get a smooth plot. | ||
+ | * Compare your plot with plots from literature. What is different? | ||
+ | * Why do you get 8 orbital energies? Try to change the input to get more unoccupied orbitals. | ||
+ | |||
+ | To convert the band structure file to a file which can be loaded directly into MATLAB for example, you can use the script ''/ |
exercises/2016_uzh_cmest/band_structure_calculation.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1