exercises:2017_uzh_cmest:adsorption
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
exercises:2017_uzh_cmest:adsorption [2017/11/07 10:06] – tmueller | exercises:2017_uzh_cmest:adsorption [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
---|---|---|---|
Line 15: | Line 15: | ||
\end{align*} | \end{align*} | ||
- | Use the following input file as a starting point, and an adapted version of the script you documented in a [[exercises: | + | Use the following input file as a starting point, and an adapted version of the script you documented in a [[exercises: |
Extract the energies and fit $E_0$, $V_0$, $B_0$, $B_1$ using the Birch–Murnaghan EOS and using the new $V0$ determine the lattice constant. | Extract the energies and fit $E_0$, $V_0$, $B_0$, $B_1$ using the Birch–Murnaghan EOS and using the new $V0$ determine the lattice constant. | ||
Line 111: | Line 112: | ||
< | < | ||
a=3.54 | a=3.54 | ||
- | sed -e "s/2.4612/$a/g" graphene.inp > " | + | sed -e "s|2.4612|$a|g" graphene.inp > " |
</ | </ | ||
</ | </ | ||
+ | <note warning> | ||
+ | Be careful when fitting values for the Birch-Murnaghan EOS: the volume is usually the volume per atom (and the total volume of the cell you can also get from the CP2K output). | ||
+ | </ | ||
===== CO adsorption on graphene ===== | ===== CO adsorption on graphene ===== | ||
- | Adsorb one CO molecule on the graphene 6X6X1 supercell at the top(T), bridge(B) and center(C) sites (see the paper for the definitions) and optimize the geometry. | + | Adsorb one < |
You need change the '' | You need change the '' | ||
<note tip> | <note tip> | ||
- | You can get a 6x6x1 unit cell with absolute coordinates by using '' | + | You can get a 6x6x1 unit cell with absolute coordinates by using '' |
+ | < | ||
+ | [...] | ||
+ | | ||
+ | Atom Kind Element | ||
- | < | + | |
+ | 2 1 C 6 2.534160 | ||
+ | | ||
+ | | ||
+ | | ||
+ | [...] | ||
</ | </ | ||
</ | </ | ||
- | < | ||
- | &GLOBAL | ||
- | PROJECT graphene | ||
- | RUN_TYPE GEO_OPT | ||
- | PRINT_LEVEL MEDIUM | ||
- | &END GLOBAL | ||
- | </ | ||
- | The adsorption energy is given by:$ E_{ad} = E_{CO-graphene} - E_{CO} - E_{graphene}$ | + | The adsorption energy is given by:$ E_{ad} = E_{CO+graphene} - E_{CO} - E_{graphene}$ |
+ | |||
+ | This means that you also have to run an auxiliary geometry optimization calculation for < | ||
- | Find the most stable adsorption site and study the coverage effect such like 1/2 and 1. What do you observe when increasing the coverage? | + | Which one is the most stable adsorption site? |
exercises/2017_uzh_cmest/adsorption.1510049180.txt.gz · Last modified: 2020/08/21 10:15 (external edit)