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exercises:2014_ethz_mmm:surface_cu

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exercises:2014_ethz_mmm:surface_cu [2014/10/15 12:43]
oschuett exercise:surface_cu renamed to exercise:2014_ethz_mmm:surface_cu
exercises:2014_ethz_mmm:surface_cu [2014/10/15 13:28] (current)
oschuett
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 As a reference, we report the table from the Gross book: As a reference, we report the table from the Gross book:
  
-{{ :exercise:screen_shot_2014-03-07_at_6.55.49_am.png?​direct&​500 |http://​example.com|External Link}}+{{screen_shot_2014-03-07_at_6.55.49_am.png?​direct&​500 |http://​example.com|External Link}}
  
  
-  - Copy the files from  from the wiki: {{exercise:exercise_3.1.zip|exercise_3.1.zip}} (**all inputs are commented**) into a new directory+  - Copy the files from  from the wiki: {{exercise_3.1.zip|exercise_3.1.zip}} (**all inputs are commented**) into a new directory
   - Use the batch **run_cp2k_lattice** to run a chain of simulations on a Cu bulk system. From the output **lat.out** check the lattice constant corresponding to minimum cohesive energy **PER ATOM** (divide by the number of particles, find it out!), you will need it later   - Use the batch **run_cp2k_lattice** to run a chain of simulations on a Cu bulk system. From the output **lat.out** check the lattice constant corresponding to minimum cohesive energy **PER ATOM** (divide by the number of particles, find it out!), you will need it later
   - Run the optimizations 100.inp, 110.inp, 111.inp ---- look at the corresponding initial coordinate files 100.xyz, 110.xyz, 111.xyz. ​   - Run the optimizations 100.inp, 110.inp, 111.inp ---- look at the corresponding initial coordinate files 100.xyz, 110.xyz, 111.xyz. ​
exercises/2014_ethz_mmm/surface_cu.txt ยท Last modified: 2014/10/15 13:28 by oschuett