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--- exercises:2017_uzh_cmest:adsorption [2017/11/07 10:06] – tmueller
+++ exercises:2017_uzh_cmest:adsorption [2017/11/07 13:50] – [Lattice constant optimization] tmueller
@@ Line 15: / Line 15: @@
 \end{align*}
-Use the following input file as a starting point, and an adapted version of the script you documented in a [[exercises:2017_uzh_cmest:calculation_pbc|previous exercise]] to generate a number of input files for different lattice constants and run the respective calculation.
+Use the following input file as a starting point, and an adapted version of the script you documented in a [[exercises:2017_uzh_cmest:calculation_pbc|previous exercise]] to generate a number of input files for different lattice constants and run the respective calculation. A good interval for the fraction of the lattice constant is $0.90-1.10$ with a step size of $0.025$.
 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: @@
 <code>
 a=3.54
-sed -e "s/2.4612/$a/g" graphene.inp > "graphene_V-${x}.inp"
+sed -e "s|2.4612|$a|g" graphene.inp > "graphene_V-${x}.inp"
 </code>
 </note>
+<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).
+</note>
 ===== CO adsorption on graphene =====