exercises:2018_uzh_acpc2:l-j_flu
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exercises:2018_uzh_acpc2:l-j_flu [2018/04/26 08:27] – gtocci | exercises:2018_uzh_acpc2:l-j_flu [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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sed -e "s|4 0 0|${d} 0 0|" argon.inp > energy_${d}A.inp | 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 | cp2k.sopt -i energy_${d}A.inp -o energy_${d}A.out | ||
- | awk '/ | + | awk '/ |
done | done | ||
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- | |||
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</ | </ | ||
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* Then we run '' | * Then we run '' | ||
* Using '' | * Using '' | ||
+ | * The energy as a function of distance for all the single point calculations is then printed to the file '' | ||
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.1524731271.txt.gz · Last modified: 2020/08/21 10:15 (external edit)