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exercises:2018_ethz_mmm:adsorption_2018

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exercises:2018_ethz_mmm:adsorption_2018 [2018/04/13 08:52] – dpasseroneexercises:2018_ethz_mmm:adsorption_2018 [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 ====== Adsorption of acetylene on an intermetallic surface ====== ====== Adsorption of acetylene on an intermetallic surface ======
 +
 +<note important>FILES CAN BE FOUND HERE: [[https://polybox.ethz.ch/index.php/s/QEjNuXEa4nHgrCV|tar file]]</note>
  
 In this exercise you will compute the adsorption energy of acetylene on a intermetallic catalyst.  In this exercise you will compute the adsorption energy of acetylene on a intermetallic catalyst. 
-This process is important during the production of polyethylene, and the system is described in this paper: [[doi>10.1021%2Fja505936b]].+This process is important during the production of polyethylene, and the system is described in this paper: [[doi>10.1021/ja505936b]].
  
 <note tip>  <note tip> 
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 To process the cube files we are going to use the [[tools:cubecruncher | cubecruncher]] tool. It is part of CP2K and is in your exercise directory. To process the cube files we are going to use the [[tools:cubecruncher | cubecruncher]] tool. It is part of CP2K and is in your exercise directory.
 <code> <code>
-(aiida) max@qmobile:~/exercise_6$ ./cubecruncher.x -i S_M-ELECTRON_DENSITY-1_0.cube -subtract S-ELECTRON_DENSITY-1_0.cube -o tmp.cube +(aiida) max@qmobile:~/exercise_6$ ./cubecruncher.x -i S_M-ELECTRON_DENSITY-1_0.cube -subtract S.S_M-ELECTRON_DENSITY-1_0.cube -o tmp.cube 
-(aiida) max@qmobile:~/exercise_6$ ./cubecruncher.x -i tmp.cube -subtract M-ELECTRON_DENSITY-1_0.cube -o Delta_ads.cube+(aiida) max@qmobile:~/exercise_6$ ./cubecruncher.x -i tmp.cube -subtract M.S_M-ELECTRON_DENSITY-1_0.cube -o Delta_ads.cube
 </code> </code>
  
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 </code> </code>
  
-You can visualize the resulting file ''delta_ads-centered.cube'' with VMD. This has been covered in a [[reaction_energy_2017| previous exercise]].+You can visualize the resulting file ''delta_ads-centered.cube'' with VMD. This has been covered in a [[https://www.cp2k.org/exercises:2017_ethz_mmm:reaction_energy_2017|previous exercise]].
  
-What you get should look similar to this: +<!-- What you get should look similar to this: 
 {{ dye_tio_bonding_density.png?300 |}} {{ dye_tio_bonding_density.png?300 |}}
 +  
 +-->
 ===== 3. Task: Bonding energies  ===== ===== 3. Task: Bonding energies  =====
 Compute the binding energy: Compute the binding energy:
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 <note warning> <note warning>
-The provided files are all in the directory ''/home/psd/Exercise_9''. Change the name of the xyz file accordingly in the input files.+The provided files are all in the directory of the exercises. Change the name of the xyz file accordingly in the input files.
 </note> </note>
  
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