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exercises:2014_ethz_mmm:surface_cu

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exercise:surface_cu [2014/06/09 23:25] – dpasseroneexercise:surface_cu [2014/06/09 23:39] – dpasserone
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-  - Copy the files from **/cluster/home03/matl/danielep/LECTURE3/EXERCISE_3.1** or download from the wiki: {{exercise:exercise_3.1.tar.gz|exercise_3.1.tar.gz}} into a new directory+  - Copy the files from  from the wiki: {{exercise: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. 
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   - Compute the three surface energies: you need to compute the area, subtract bulk contribution, take care of the units.   - Compute the three surface energies: you need to compute the area, subtract bulk contribution, take care of the units.
   - In the class we will learn how to compute the Wulff crystal from these three numbers.   - In the class we will learn how to compute the Wulff crystal from these three numbers.
-  - Basically, you should edit the input file "DP", replacing the column beginning with "PUT_HERE_THE_XXX_SURFACE_ENERGY" with quantities that are proportional to the three surface free energies (see Wulff theorem). Note that for the {100} and {110} surfaces you need to edit **TWO** lines each, since the **z** direction is treated differently in this program. +  - Basically, you should edit the input file "DP", replacing the column beginning with **"PUT_HERE_THE_XXX_SURFACE_ENERGY"** with quantities that are proportional to the three surface free energies (see Wulff theorem). Note that for the {100} and {110} surfaces you need to edit **TWO** lines each, since the **z** direction is treated differently in this program. 
   - At this point, you run the program with the command **./sowos.v02.00.02.x**    - At this point, you run the program with the command **./sowos.v02.00.02.x** 
   - There will be many output files. Important are    - There will be many output files. Important are 
exercises/2014_ethz_mmm/surface_cu.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1