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exercises:2016_ethz_mmm:surface_au [2016/02/03 09:54] – external edit 127.0.0.1exercises: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
 +</note>
 +
  
 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.
  
-{{:exercises:2015_ethz_mmm:lect2_surf.001.jpg?nolink&400|}}+{{:exercises:2016_ethz_mmm:lect2_surf.001.jpg?nolink&400|}}
  
 ---- ----
  
-{{:exercises:2015_ethz_mmm:lect2_surf.002.jpg?400|}}+{{:exercises:2016_ethz_mmm:lect2_surf.002.jpg?400|}}
  
 ---- ----
  
-{{:exercises:2015_ethz_mmm:lect2_surf.003.jpg?400|}}+{{:exercises:2016_ethz_mmm:lect2_surf.003.jpg?400|}}
  
 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://www.cp2k.org/_media/exercises:2015_ethz_mmm:exercise_3.2.zip +you@eulerX ~$ wget http://www.cp2k.org/_media/exercises:2016_ethz_mmm:exercise_3.2.zip 
-you@eulerX ~$ unzip exercises:2015_ethz_mmm:exercise_3.2.zip+you@eulerX ~$ unzip exercises:2016_ethz_mmm:exercise_3.2.zip
 you@eulerX ~$ cd exercise_3.2 you@eulerX ~$ cd exercise_3.2
 </code> </code>
exercises/2016_ethz_mmm/surface_au.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1