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exercises:2018_uzh_acpc2:l-j_flu

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exercises:2018_uzh_acpc2:l-j_flu [2018/04/26 08:30] – gtocciexercises:2018_uzh_acpc2:l-j_flu [2020/08/21 10:15] (current) – external edit 127.0.0.1
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   * Then we run ''cp2k.sopt'' as shown before on those new input files and write the output to new output files as well   * Then we run ''cp2k.sopt'' as shown before on those new input files and write the output to new output files as well
   * Using ''awk'' we extract the energy from the output file   * Using ''awk'' we extract the energy from the output file
-  * The energy as a function of distance for all the single point calculations is then printed to the file 'Pot_En_vs_distance.dat'+  * The energy as a function of distance for all the single point calculations is then printed to the file ''Pot_En_vs_distance.dat''
  
 Plot distance vs. potential energy and find the minimum in energy, which corresponds to the equilibrium distance. After having done it, you can calculate the minimum analytically as well. Plot distance vs. potential energy and find the minimum in energy, which corresponds to the equilibrium distance. After having done it, you can calculate the minimum analytically as well.
exercises/2018_uzh_acpc2/l-j_flu.1524731433.txt.gz · Last modified: (external edit)