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--- exercises:2017_uzh_cmest:calculation_pbc [2017/10/11 09:02] – created tmueller
+++ exercises:2017_uzh_cmest:calculation_pbc [2020/08/21 10:15] (current) – external edit 127.0.0.1
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-======= Calculations with Periodic Boundary Conditions =======
+====== Calculations with Periodic Boundary Conditions ======
 This short exercise illustrates the property of periodic boundary conditions and at the same time gives you some ideas/skeletons on how to create useful bash scripts. The files you need for this are:
@@ Line 107: / Line 107: @@
 </code>
-====== Create a plot ======
+===== Create a plot =====
 Run the script after loading the CP2K module:
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   * What would you expect from such a plot and why? What order is the deviation from what you would expect? What could be the source for this deviation?
-====== Make the script your own ======
+===== Make the script your own =====
   * Read the script and try to understand the commands. Look them up using your favorite search engine, the man pages on the system (''$ man sed'' for example) or try them out by hand on the command line.
   * Try to document the script in such a way that you will still understand it when looking at it again in a year or two (so, not every detail, but make sure to cover the obscure stuff and the big blocks)
   * Change the script to calculate energies for ''x=z=5.'' and ''y=2,2.2,2.4,..,7.6,7.8,8.0'' and plot them again.