# Open SourceMolecular Dynamics

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exercises:2017_uzh_cmest:phonon_calculation

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 exercises:2017_uzh_cmest:phonon_calculation [2017/10/31 18:01]tmueller [Phonon band structure for bulk silicon] exercises:2017_uzh_cmest:phonon_calculation [2017/11/08 08:01]tmueller Both sides previous revision Previous revision 2017/11/08 08:01 tmueller 2017/11/01 12:37 tmueller 2017/10/31 18:01 tmueller [Phonon band structure for bulk silicon] 2017/10/31 17:28 tmueller [Installation] 2017/10/31 17:23 tmueller [Using Phonopy] 2017/10/31 17:07 tmueller created Next revision Previous revision 2017/11/08 08:01 tmueller 2017/11/01 12:37 tmueller 2017/10/31 18:01 tmueller [Phonon band structure for bulk silicon] 2017/10/31 17:28 tmueller [Installation] 2017/10/31 17:23 tmueller [Using Phonopy] 2017/10/31 17:07 tmueller created Line 18: Line 18: - echo '​export PATH="​${HOME}/​.local/​bin:​${PATH}"'​ >> .bashrc + echo '​export PATH="​${HOME}/​.local/​bin:​${PATH}"'​ >> ​~/.bashrc ​ Line 138: Line 138: After running CP2K, you should get the following output file in addition to the usual CP2K output: ''​Si-supercell-001-forces-1_0.xyz''​. After running CP2K, you should get the following output file in addition to the usual CP2K output: ''​Si-supercell-001-forces-1_0.xyz''​. - 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 ''​FORCE_SETS''​): 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 ''​phonopy''​ and ''​cp2k-tools''​ package on your local machine and run the last command on your local machine after having transferred all files in the current project folder to your local machine. Phonopy does not call CP2K directly so you do not need CP2K to be installed. + 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 ''​phonopy''​ and ''​cp2k-tools''​ package on your local machine and run the last command on your local machine after having transferred all files in the current project folder to your local machine. Phonopy does not call CP2K directly so CP2K does not have to be installed. 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. - Use [[https://​www.sciencedirect.com/​science/​article/​pii/​S0927025610002697|this paper]] again.​ + Use [[https://​www.sciencedirect.com/​science/​article/​pii/​S0927025610002697|this paper]] again to get the coordinates of special points in the reciprocal space.