exercises:2016_ethz_mmm:surface_au
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exercises:2016_ethz_mmm:surface_au [2016/02/03 09:54] – external edit 127.0.0.1 | exercises:2016_ethz_mmm:surface_au [2016/03/10 09:52] – yakutovich | ||
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====== Calculation of surface energies of Au ====== | ====== Calculation of surface energies of Au ====== | ||
+ | |||
+ | <note warning> | ||
+ | TO USE THE FUNCTION LIBRARY (VERSION UP TO DATE) IN THE INTERACTIVE SHELL: | ||
+ | |||
+ | you@eulerX ~$ module load courses mmm vmd | ||
+ | |||
+ | you@eulerX ~$ mmm-init | ||
+ | </ | ||
+ | |||
In this exercise, we will build three small slabs based on the following figures; the cell is an **orthorombic** cell with repetition along z. | In this exercise, we will build three small slabs based on the following figures; the cell is an **orthorombic** cell with repetition along z. | ||
- | {{: | + | {{: |
---- | ---- | ||
- | {{: | + | {{: |
---- | ---- | ||
- | {{: | + | {{: |
Figure out what is (in nearest neighbor units) the length of the three vectors Lx, Ly, Lz for the three high-symmetry surfaces. | Figure out what is (in nearest neighbor units) the length of the three vectors Lx, Ly, Lz for the three high-symmetry surfaces. | ||
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* Download all the necessary files for computing the surface energies of all 3 high symmetry faces of gold from from the wiki: {{exercise_3.2.zip|exercise_3.2.zip}} (**all inputs are commented**) in your home directory and unzip it: | * Download all the necessary files for computing the surface energies of all 3 high symmetry faces of gold from from the wiki: {{exercise_3.2.zip|exercise_3.2.zip}} (**all inputs are commented**) in your home directory and unzip it: | ||
<code bash> | <code bash> | ||
- | you@eulerX ~$ wget http:// | + | you@eulerX ~$ wget http:// |
- | you@eulerX ~$ unzip exercises:2015_ethz_mmm: | + | you@eulerX ~$ unzip exercises:2016_ethz_mmm: |
you@eulerX ~$ cd exercise_3.2 | you@eulerX ~$ cd exercise_3.2 | ||
</ | </ |
exercises/2016_ethz_mmm/surface_au.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1