exercises:2017_uzh_cmest:adsorption
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| Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
| exercises:2017_uzh_cmest:adsorption [2017/11/07 10:06] – tmueller | exercises:2017_uzh_cmest:adsorption [2017/11/07 10:19] – [Lattice constant optimization] tmueller | ||
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| 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 > " |
| </ | </ | ||
| </ | </ | ||
exercises/2017_uzh_cmest/adsorption.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1