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<WATER-1.ener><water.inp><water.xyz>
Dear Mostafa,you are relying on the default values for the thermostat. For such a small system (the fluctuations scale with the sqrtof the number of particles), a strong coupling is necessary. Try for instance REGION MASSIVE, TYPE CSVR andTIMECON 50. More importantly, however, the dimension of your cell is too large resulting in a way too low density.
Cheers,Thomas
Am 07.04.2020 um 21:51 schrieb Mostafa Abedi <abedimo...@gmail.com>:
Hi Everybody,I am trying to do NVT AIMD simulations for a system consisting of 16 H2O molecule. Strangely, the temperature fluctuation is very large (see attached "WATER-1.ener" file). I know a little bit temperature fluctuation is acceptable, but mine is really large. This is the first time I am trying CP2K for doing AIMD and not familiar with structure of the input file. Maybe something is wrong or missing in the input file (see attached "water.inp" file). I should say I've already done this calculation with ORCA for non-periodic water system. Now, I want to see the effect of periodicity with cp2k. Any help would greatly appropriated. Many thanks.Best,Mostafa--
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<WATER-1.ener><water.inp><water.xyz>
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<water.inp><WATER-1.ener>
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Thomas
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<water.inp><WATER-1.ener>
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