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exercises:2018_uzh_cmest:adsorption [2018/09/17 12:52] – external edit 127.0.0.1exercises:2018_uzh_cmest:adsorption [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 \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: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 0.901.10 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 0.901.10 with a step size of 0.025.
  
-Extract the energies and fit E0, V0, B0, B1 using the Birch–Murnaghan EOS and using the new V0 determine the lattice constant.+Extract the energies and fit E0, V0, B0, B1 using the Birch–Murnaghan EOS and using the new V0 determine the lattice constant. Plot your fit.
  
 <code cp2k graphene.inp> <code cp2k graphene.inp>
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       &END XC_FUNCTIONAL       &END XC_FUNCTIONAL
     &END XC     &END XC
-    &PRINT 
-      &PDOS 
-        # print all projected DOS available: 
-        NLUMO -1 
-        # split the density by quantum number: 
-        COMPONENTS 
-      &END 
-    &END 
   &END DFT   &END DFT
  
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 The adsorption energy is given by:Ead=ECO+grapheneECOEgraphene The adsorption energy is given by:Ead=ECO+grapheneECOEgraphene
  
-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? Which one is the most stable adsorption site?
exercises/2018_uzh_cmest/adsorption.1537188763.txt.gz · Last modified: 2020/08/21 10:14 (external edit)