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exercises:2018_uzh_cmest:adsorption [2018/11/06 09:23] – [Lattice constant optimization] abussyexercises:2018_uzh_cmest:adsorption [2018/11/06 09:33] – [Lattice constant optimization] abussy
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 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 $0.025$. 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> <code cp2k graphene.inp>
exercises/2018_uzh_cmest/adsorption.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1