exercises:2020_uzh_acpc2:ex02
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| exercises:2020_uzh_acpc2:ex02 [2020/04/21 09:14] – created jglan | exercises:2020_uzh_acpc2:ex02 [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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| We have prepared a CP2K input file '' | We have prepared a CP2K input file '' | ||
| - | <note important> | + | <note important> |
| < | < | ||
| * Check that the MD is energy conserving and // | * Check that the MD is energy conserving and // | ||
| - | * What are the final average temperatures | + | * What are the final average temperatures of the simulation? |
| * The initial atomic configuration stems from an equilibration run. At which temperature was the system (approximately) equilibrated? | * The initial atomic configuration stems from an equilibration run. At which temperature was the system (approximately) equilibrated? | ||
| </ | </ | ||
| Line 38: | Line 37: | ||
| \begin{equation} | \begin{equation} | ||
| - | A(\omega)\propto{\int\langle{\mu}({\tau}){\mu}(t+{\tau})\rangle_{\tau}e^{-i{\omega}t}d{t}}, | + | A(\omega)\propto{\int\langle{\dot{\mu}}({\tau}){\dot{\mu}}(t+{\tau})\rangle_{\tau}e^{-i{\omega}t}d{t}}, |
| \label{eq: | \label{eq: | ||
| \end{equation} | \end{equation} | ||
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