exercises:2018_uzh_cmest:adsorption
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exercises:2018_uzh_cmest:adsorption [2018/11/06 09:23] – [Lattice constant optimization] abussy | exercises:2018_uzh_cmest:adsorption [2018/11/06 09:33] – [Lattice constant optimization] abussy | ||
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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. Plot your fit. |
<code cp2k graphene.inp> | <code cp2k graphene.inp> |
exercises/2018_uzh_cmest/adsorption.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1