exercises:2017_ethz_mmm:c2h2_pdga
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exercises:2017_ethz_mmm:c2h2_pdga [2017/05/05 09:28] – dpasserone | exercises:2017_ethz_mmm:c2h2_pdga [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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===== 1. Task: Familiarize yourself | ===== 1. Task: Familiarize yourself | ||
The coordinates of the optimized configuration are provided to you as '' | The coordinates of the optimized configuration are provided to you as '' | ||
- | <!-- | + | |
===== 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 | - combined system | ||
- lone acetylene (file '' | - lone acetylene (file '' | ||
Line 33: | Line 33: | ||
<note tip> | <note tip> | ||
- | The calculations involving the large TiO$_2$ | + | The calculations involving the slab should be run on at least 16 cores with '' |
</ | </ | ||
To process the cube files we are going to use the [[tools: | To process the cube files we are going to use the [[tools: | ||
+ | < | ||
you@eulerX ~$ ./ | you@eulerX ~$ ./ | ||
you@eulerX ~$ ./ | you@eulerX ~$ ./ | ||
Line 44: | Line 45: | ||
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: | ||
< | < | ||
- | you@eulerX ~$ ./ | + | you@eulerX ~$ ./ |
</ | </ | ||
- | You can visualize the resulting file '' | + | You can visualize the resulting file '' |
What you get should look similar to this: | What you get should look similar to this: |
exercises/2017_ethz_mmm/c2h2_pdga.1493976529.txt.gz · Last modified: 2020/08/21 10:15 (external edit)