exercises:2017_uzh_cmest:band
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exercises:2017_uzh_cmest:band [2017/10/17 10:41] – jglan | exercises:2017_uzh_cmest:band [2017/10/17 11:11] – jglan | ||
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- | ======= Getting the band structure of graphene | + | ======= Getting the band structure of WO$_3$ Lattice |
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+ | In this exercise, you will carry out band structure calculation using K-point sampling for Cubic lattice WO$_3$. The reference band structure you can find in [[http:// | ||
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+ | {{: | ||
To get the band structure for WO3, only a few changes are required compared to the previous example for [[PDOS|calculating the PDOS]]: | To get the band structure for WO3, only a few changes are required compared to the previous example for [[PDOS|calculating the PDOS]]: | ||
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&END | &END | ||
& | & | ||
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Your tasks: | 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 $\Gamma$ | + | * Lookup the special points for the $\Gamma$, $X$,$M$,$R$ points in the [[http:// |
* Compare your plot with plots from literature. What is different? | * 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. | + | * How many orbital energies |
- | To convert the band structure file to a file which can be loaded | + | To convert the band structure file to a file which can be plotted |
+ | To plot the '' | ||
+ | < | ||
+ | gnuplot> | ||
+ | </ | ||
<file python cp2k_bs2csv.py> | <file python cp2k_bs2csv.py> | ||
# | # |
exercises/2017_uzh_cmest/band.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1