exercises:2015_ethz_mmm:surface_cu
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exercises:2015_ethz_mmm:surface_cu [2015/03/06 10:27] – yakutovich | exercises:2015_ethz_mmm:surface_cu [2015/03/19 22:17] – [Surface energies of Copper high-symmetry surfaces] yakutovich | ||
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+ | ====== Surface energies of Copper high-symmetry surfaces ====== | ||
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<note warning> | <note warning> | ||
TO USE THE FUNCTION LIBRARY (VERSION UP TO DATE) IN THE INTERACTIVE SHELL: | TO USE THE FUNCTION LIBRARY (VERSION UP TO DATE) IN THE INTERACTIVE SHELL: | ||
- | you@eulerX ~$ module load courses mmm vmd ; mmm-init | + | |
+ | you@eulerX ~$ module load courses mmm vmd | ||
+ | |||
+ | you@eulerX ~$ mmm-init | ||
</ | </ | ||
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- | ====== Generation of slab with high symmetry surfaces ====== | ||
{{: | {{: | ||
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- | ====== Surface energies of Copper high-symmetry surfaces ====== | ||
In this exercise we will compute the surface energies of Cu using the EAM potential. | In this exercise we will compute the surface energies of Cu using the EAM potential. | ||
As a reference, we report the table from the Gross book: | As a reference, we report the table from the Gross book: | ||
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---- | ---- | ||
- | * Download the files from from the wiki: {{exercise_3.1.zip|exercise_3.1.zip}} (**all inputs are commented**) in your home directory and unzip it: | + | * Download |
- | < | + | < |
you@eulerX ~$ wget http:// | you@eulerX ~$ wget http:// | ||
you@eulerX ~$ unzip exercises: | you@eulerX ~$ unzip exercises: | ||
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* Compute the three surface energies: you need to compute the area, subtract bulk contribution, | * Compute the three surface energies: you need to compute the area, subtract bulk contribution, | ||
* Unordered List ItemIn the class we will learn how to compute the Wulff crystal from these three numbers. | * Unordered List ItemIn the class we will learn how to compute the Wulff crystal from these three numbers. | ||
- | * Basically, you should edit the input file " | + | * Basically, you should edit the input file " |
* At this point, you can run the sowos program: | * At this point, you can run the sowos program: | ||
<code bash> | <code bash> | ||
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* you can rotate with the mouse! | * you can rotate with the mouse! | ||
- | < | + | < |
+ | Assignment: use the cluster generated with SOWOS as an input configuration for a cluster optimization with cp2k. Comment on the final geometry. BEWARE OF THE CELL! It is not a periodic system! | ||
+ | </ | ||
<note tip> | <note tip> |
exercises/2015_ethz_mmm/surface_cu.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1