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--- exercise:mm_uzh:chp_cu111 [2014/06/30 10:51] – talirz
+++ exercise:mm_uzh:chp_cu111 [2014/06/30 11:22] – talirz
@@ Line 50: / Line 50: @@
   - Before your start, look inside ''equilibrate.in'' and define the initial temperature. What type of [[http://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD.html#desc_ENSEMBLE|ensemble]] are we using? Why aren't we using the NVE ensemble? (2P)
-  - The simulation time in ''equilibrate.in'' is 1 ns, which may be longer than required. While the simulation is running, monitor the temperature and the atomic structure (see hint below) and decide when the system has reached equilibrium.
+  - The simulation time in ''equilibrate.in'' is 1 ns, which may be longer than required. While the simulation is running, monitor the temperature and the atomic structure (see hint below) to find out when the system reaches equilibrium.
-  - Explain, why the average value of the temperature must converge to $T_m$ in equilibrium. Compare against the [[https://sites.google.com/site/eampotentials/Cu|literature value]] calculated for this potential. //Note:// An error of 2-3% is still expected due to finite size effects. (2P)
+  - Explain, why the average value of the temperature $\langle T \rangle$ must converge to $T_m$ in equilibrium. Calculate $\langle T \rangle$ for the equilibrated system and compare against the [[https://sites.google.com/site/eampotentials/Cu|literature value]] calculated for this potential. //Note:// An error of 2-3% is still expected due to finite size effects. (2P)
   - What happens if you choose $T_0$ much lower (or larger) than $T_m$? Describe qualitatively the expected effects in the atomic structure as well in the temperature as a function of simulation time.
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