exercises:2017_uzh_cmest:band
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exercises:2017_uzh_cmest:band [2017/10/17 10:37] – 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 |
+ | |||
+ | In this exercise, you will carry out band structure calculation using K-point sampling for Cubic lattice WO3. 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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& | & | ||
UNITS B_VECTOR | UNITS B_VECTOR | ||
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&END | &END | ||
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* By specifying the '' | * By specifying the '' | ||
* While you could specify the K-Points directly, we are using the Monkhorst-Pack scheme [(http:// | * While you could specify the K-Points directly, we are using the Monkhorst-Pack scheme [(http:// | ||
- | * After the basic calculation, | + | * After the basic calculation, |
* The keyword '' | * The keyword '' | ||
* The '' | * The '' | ||
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< | < | ||
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- | 8 | + | 20 |
- | -15.30752034 | + | -73.66652408 |
- | 8.71874068 | + | |
- | | + | -1.34739188 |
- | 8 | + | 0.39582882 |
- | -15.29453364 | + | |
- | 8.31998068 | + | |
- | Nr. 3 Spin 1 K-Point | + | 20 |
+ | -73.66647294 | ||
+ | | ||
+ | -1.44087258 | ||
+ | 0.21643888 | ||
+ | 2.61768501 | ||
[...] | [...] | ||
</ | </ | ||
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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