exercises:2017_ethz_mmm:c2h2_pdga
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
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 ===== | ===== 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 '' |
</ | </ | ||
Line 45: | 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.1493976569.txt.gz · Last modified: 2020/08/21 10:15 (external edit)