Differences

This shows you the differences between two versions of the page.

--- exercises:2018_uzh_cmest:adsorption [2018/09/17 12:52] – external edit 127.0.0.1
+++ exercises:2018_uzh_cmest:adsorption [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ 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. A good interval for the fraction of the lattice constant is  $0.90-1.10$  with a step size of  $0.025$ .
+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
@@ Line 146: / 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?