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 | - combined system | ||
- lone acetylene (file '' | - lone acetylene (file '' | ||
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<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 '' |
</ | </ | ||
exercises/2017_ethz_mmm/c2h2_pdga.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1