exercises:2014_ethz_mmm:surface_cu
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| exercise:2014_ethz_mmm:surface_cu [2014/10/15 12:43] – exercise:surface_cu renamed to exercise:2014_ethz_mmm:surface_cu oschuett | exercises:2014_ethz_mmm:surface_cu [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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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? | + | {{screen_shot_2014-03-07_at_6.55.49_am.png? |
| - | - 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 · Last modified: 2020/08/21 10:15 by 127.0.0.1