# Open SourceMolecular Dynamics

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exercises:2015_ethz_mmm:surface_cu

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 exercises:2015_ethz_mmm:surface_cu [2015/03/06 10:25]yakutovich exercises:2015_ethz_mmm:surface_cu [2015/03/06 10:58]yakutovich Both sides previous revision Previous revision 2015/03/19 22:17 yakutovich [Surface energies of Copper high-symmetry surfaces] 2015/03/13 15:25 dpasserone 2015/03/06 10:58 yakutovich 2015/03/06 10:51 yakutovich 2015/03/06 10:36 dpasserone 2015/03/06 10:28 yakutovich 2015/03/06 10:27 yakutovich 2015/03/06 10:25 yakutovich 2015/03/06 09:20 yakutovich 2015/03/06 02:18 dpasserone 2015/03/04 00:57 dpasserone 2015/03/04 00:53 dpasserone 2015/03/04 00:49 dpasserone 2015/02/06 17:49 external edit Next revision Previous revision 2015/03/19 22:17 yakutovich [Surface energies of Copper high-symmetry surfaces] 2015/03/13 15:25 dpasserone 2015/03/06 10:58 yakutovich 2015/03/06 10:51 yakutovich 2015/03/06 10:36 dpasserone 2015/03/06 10:28 yakutovich 2015/03/06 10:27 yakutovich 2015/03/06 10:25 yakutovich 2015/03/06 09:20 yakutovich 2015/03/06 02:18 dpasserone 2015/03/04 00:57 dpasserone 2015/03/04 00:53 dpasserone 2015/03/04 00:49 dpasserone 2015/02/06 17:49 external edit Next revision Both sides next revision Line 1: Line 1: + + ====== Surface energies of Copper high-symmetry surfaces ====== + TO USE THE FUNCTION LIBRARY (VERSION UP TO DATE) IN THE INTERACTIVE SHELL: TO USE THE FUNCTION LIBRARY (VERSION UP TO DATE) IN THE INTERACTIVE SHELL: Line 19: Line 22: - ====== Generation of slab with high symmetry surfaces ====== {{:​exercises:​2015_ethz_mmm:​lect2_surf.001.jpg?​nolink&​400|}} {{:​exercises:​2015_ethz_mmm:​lect2_surf.001.jpg?​nolink&​400|}} + + ---- + {{:​exercises:​2015_ethz_mmm:​lect2_surf.002.jpg?​400|}} {{:​exercises:​2015_ethz_mmm:​lect2_surf.002.jpg?​400|}} + + ---- + {{:​exercises:​2015_ethz_mmm:​lect2_surf.003.jpg?​400|}} {{:​exercises:​2015_ethz_mmm:​lect2_surf.003.jpg?​400|}} - ====== Surface energies of Copper high-symmetry surfaces ====== In this exercise we will compute the surface energies of Cu using the EAM potential. In this exercise we will compute the surface energies of Cu using the EAM potential. As a reference, we report the table from the Gross book: As a reference, we report the table from the Gross book: Line 32: Line 39: ---- ---- - * Download the files from  from the wiki: {{exercise_3.1.zip|exercise_3.1.zip}} (**all inputs are commented**) in your home directory and unzip it: + * Download ​all the necessary ​files from  from the wiki: {{exercise_3.1.zip|exercise_3.1.zip}} (**all inputs are commented**) in your home directory and unzip it: - <​code>​ + <​code ​bash> you@eulerX ~$wget http://​www.cp2k.org/​_media/​exercises:​2015_ethz_mmm:​exercise_3.1.zip you@eulerX ~$ wget http://​www.cp2k.org/​_media/​exercises:​2015_ethz_mmm:​exercise_3.1.zip you@eulerX ~$unzip exercises:​2015_ethz_mmm:​exercise_3.1.zip you@eulerX ~$ unzip exercises:​2015_ethz_mmm:​exercise_3.1.zip Line 54: Line 61: * 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. * Unordered List ItemIn the class we will learn how to compute the Wulff crystal from these three numbers. * Unordered List ItemIn the class we will learn how to compute the Wulff crystal from these three numbers. - * Basically, you should edit the input file "​DP",​ replacing ​ **"​PUT_HERE_THE_XXX_SURFACE_ENERGY"​** with corresponding surface energy. 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 ​ **"​PUT_HERE_THE_XXX_SURFACE_ENERGY"​** with corresponding surface energy. Note that for the {100} and {110} surfaces you need to edit **TWO** lines each: the program takes care of assigning the surface energy to equivalent surfaces (like (010)) but since it was developed for island on surfaces it does not do it automatically in all directions. ​**z** direction is treated differently in this program. ​ * At this point, you can run the sowos program: * At this point, you can run the sowos program: