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--- exercises:2018_uzh_cmest:adsorption [2018/11/06 09:11] – [Lattice constant optimization] abussy
+++ exercises:2018_uzh_cmest:adsorption [2018/11/06 09:33] – [Lattice constant optimization] abussy
@@ Line 17: / Line 17: @@
 Use the following input file as a starting point, and an adapted version of the script you documented in a [[exercises:2018_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.
+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>
@@ Line 62: / Line 62: @@
       &END XC_FUNCTIONAL
     &END XC
-    &PRINT
-      &PDOS
-        # print all projected DOS available:
-        NLUMO -1
-        # split the density by quantum number:
-        COMPONENTS
-      &END
-    &END
   &END DFT