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exercises:2017_ethz_mmm:c2h2_pdga

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exercises:2017_ethz_mmm:c2h2_pdga [2017/05/05 13:45]
dpasserone
exercises:2017_ethz_mmm:c2h2_pdga [2017/05/05 14:32]
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>​
  
exercises/2017_ethz_mmm/c2h2_pdga.txt · Last modified: 2017/05/05 14:36 by dpasserone