# 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 10:27]yakutovich exercises:2015_ethz_mmm:surface_cu [2015/03/19 22:17] (current)yakutovich [Surface energies of Copper high-symmetry surfaces] 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 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: - you@eulerX ~$module load courses mmm vmd ; mmm-init + + you@eulerX ~$ module load courses mmm vmd + + you@eulerX ~$mmm-init ​ Line 19: Line 25: - ====== Generation of slab with high symmetry surfaces ====== {{:​exercises:​2015_ethz_mmm:​lect2_surf.001.jpg?​nolink&​400|}} {{:​exercises:​2015_ethz_mmm:​lect2_surf.001.jpg?​nolink&​400|}} Line 31: Line 36: - ====== Surface energies of Copper high-symmetry surfaces ====== In this exercise we will compute the surface energies of Cu using the EAM potential. In this exercise we will compute the surface energies of Cu using the EAM potential. As a reference, we report the table from the Gross book: As a reference, we report the table from the Gross book: Line 38: Line 42: ---- ---- - * Download the files from from the wiki: {{exercise_3.1.zip|exercise_3.1.zip}} (**all inputs are commented**) in your home directory and unzip it: + * Download ​all the necessary ​files from from the wiki: {{exercise_3.1.zip|exercise_3.1.zip}} (**all inputs are commented**) in your home directory and unzip it: - <​code>​ + <​code ​bash> you@eulerX ~$ 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 60: Line 64: * 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: Line 78: Line 82: * you can rotate with the mouse! * you can rotate with the mouse! - <​note ​important>**Assignment: use the cluster generated with SOWOS as an input configuration for a cluster optimization with cp2k. Comment on the final geometry. BEWARE OF THE CELL! It is not a periodic system!**​ + <​note ​tip> + Assignment: use the cluster generated with SOWOS as an input configuration for a cluster optimization with cp2k. Comment on the final geometry. BEWARE OF THE CELL! It is not a periodic system! + ​documentation on **SOWOS** can be found at [[http://​www.danielescopece84.altervista.org/​sowos.html|the web site of Daniele Scopece]]​documentation on **SOWOS** can be found at [[http://​www.danielescopece84.altervista.org/​sowos.html|the web site of Daniele Scopece]]