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exercises:2017_ethz_mmm:c2h2_pdga [2017/05/05 13:45] dpasseroneexercises:2017_ethz_mmm:c2h2_pdga [2017/05/05 14:36] dpasserone
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 ===== 2. Task: Bond induced density differences ===== ===== 2. Task: Bond induced density differences =====
-Compute the density difference induced by the adsorption bonding. +Compute the density difference induced by the adsorption bonding.  
-For this you will have to run three separate energy calculations:+For this you will have to run three separate energy calculations, using the *.ene.inp files. 
   - combined system  (file ''S_M.opt.xyz'')   - combined system  (file ''S_M.opt.xyz'')
   - lone acetylene (file ''M.S_M.xyz'')   - lone acetylene (file ''M.S_M.xyz'')
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 <note tip> <note tip>
-The calculations involving the large TiO$_2$ slab should be run on 4 nodes with ''qsub run -v INP=prefix''. Check the  ''run'' file for the number of nodes.+The calculations involving the slab should be run on at least 16 cores with ''qsub run -v INP=prefix''. Check the  ''run'' file for the number of nodes.
 </note> </note>
  
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 The generated cube file is not aligned with the simulation cell. Center the cube file with the cubecruncher.x tool: The generated cube file is not aligned with the simulation cell. Center the cube file with the cubecruncher.x tool:
 <code> <code>
-you@eulerX ~$ ./cubecruncher.x -center geo -i delta_ads.cube -o delta_ads-centered.cube+you@eulerX ~$ ./cubecruncher.x -center geo -i Delta_ads.cube -o Delta_ads-centered.cube
 </code> </code>
  
exercises/2017_ethz_mmm/c2h2_pdga.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1