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--- exercises:2018_uzh_cmest:adsorption [2018/11/06 09:23] – [Lattice constant optimization] abussy
+++ exercises:2018_uzh_cmest:adsorption [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ 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 138: / Line 138: @@
 The adsorption energy is given by: $E_{ad} = E_{CO+graphene} - E_{CO} - E_{graphene}$
-This means that you also have to run an auxiliary geometry optimization calculation for <chem>CO</chem> in vacuum, using the same settings as for the other calculations except for the periodicity. Use a large enough cell (~ 15 Å) and ''[[https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/CENTER_COORDINATES.html|CENTER_COORDINATES]]'' for this.
+This means that you also have to run an auxiliary geometry optimization calculation for <chem>CO</chem> in vacuum, using the same settings as for the other calculations. Use a large enough cell (~ 15 Å) and ''[[https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/CENTER_COORDINATES.html|CENTER_COORDINATES]]'' for this.
 Which one is the most stable adsorption site?