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--- exercises:2018_uzh_acpc2:l-j_flu [2018/04/26 08:28] – gtocci
+++ exercises:2018_uzh_acpc2:l-j_flu [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 111: / Line 111: @@
   sed -e "s|4 0 0|${d} 0 0|" argon.inp > energy_${d}A.inp
   cp2k.sopt -i energy_${d}A.inp -o energy_${d}A.out
-  awk '/Total FORCE_EVAL/ { print "'"${d}"'", $9; }' energy_${d}A.out
+  awk '/Total FORCE_EVAL/ { print "'"${d}"'", $9; }' energy_${d}A.out >> Pot_En_vs_distance.dat
 done
 </code>
@@ Line 121: / Line 121: @@
   * 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
+  * 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.