exercises:2017_uzh_cmest:adsorption
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exercises:2017_uzh_cmest:adsorption [2017/11/07 10:08] – [Lattice constant optimization] tmueller | exercises:2017_uzh_cmest:adsorption [2017/11/07 13:50] – [Lattice constant optimization] tmueller | ||
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\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. | ||
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</ | </ | ||
+ | <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 ===== | ||
exercises/2017_uzh_cmest/adsorption.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1