exercises:2017_uzh_cmest:phonon_calculation
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exercises:2017_uzh_cmest:phonon_calculation [2017/10/31 18:01] – [Phonon band structure for bulk silicon] tmueller | exercises:2017_uzh_cmest:phonon_calculation [2017/11/01 12:37] – tmueller | ||
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After running CP2K, you should get the following output file in addition to the usual CP2K output: '' | After running CP2K, you should get the following output file in addition to the usual CP2K output: '' | ||
- | Now run Phonopy on this output file to generate the force set: | + | Now run Phonopy on this output file to generate the force set (afterwards found in a file called '' |
<code bash> | <code bash> | ||
Line 150: | Line 150: | ||
</ | </ | ||
- | This command is supposed to open a window with the plot on your local machine. But this works only if you have setup the X11-Forwarding as described at the beginning of the lecture. Should this not work, then your best chance is to install the '' | + | This command is supposed to open a window with the plot on your local machine. But this works only if you have setup the X11-Forwarding as described at the beginning of the lecture. Should this not work, then your best chance is to install the '' |
Compare the generated plot to plots usually found in literature. Which special points have been specified in the above command? Change them to plot the path $\Gamma-X-K-\Gamma-L$ instead. | Compare the generated plot to plots usually found in literature. Which special points have been specified in the above command? Change them to plot the path $\Gamma-X-K-\Gamma-L$ instead. | ||
- | <note tip>Use [[https:// | + | <note tip>Use [[https:// |
exercises/2017_uzh_cmest/phonon_calculation.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1