exercises:2017_uzh_cmest:calculation_pbc
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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/ | This short exercise illustrates the property of periodic boundary conditions and at the same time gives you some ideas/ | ||
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</ | </ | ||
- | ====== Create a plot ====== | + | ===== Create a plot ===== |
Run the script after loading the CP2K module: | 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? | * 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 ('' | * Read the script and try to understand the commands. Look them up using your favorite search engine, the man pages on the system ('' | ||
* 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) | * 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 '' | * Change the script to calculate energies for '' |
exercises/2017_uzh_cmest/calculation_pbc.1507712562.txt.gz · Last modified: 2020/08/21 10:15 (external edit)