Differences

This shows you the differences between two versions of the page.

--- exercises:2017_ethz_mmm:c2h2_pdga [2017/05/05 09:29] – dpasserone
+++ exercises:2017_ethz_mmm:c2h2_pdga [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 16: / Line 16: @@
 ===== 2. Task: Bond induced density differences =====
 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'')
   - lone acetylene (file ''M.S_M.xyz'')
@@ Line 33: / Line 33: @@
 <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>
@@ Line 45: / Line 45: @@
 The generated cube file is not aligned with the simulation cell. Center the cube file with the cubecruncher.x tool:
 <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>
-You can visualize the resulting file ''delta_ads-centered.cube'' with VMD. This has been covered in a [[Reaction_2017| previous exercise]].
+You can visualize the resulting file ''delta_ads-centered.cube'' with VMD. This has been covered in a [[reaction_energy_2017| previous exercise]].
 What you get should look similar to this: