[CP2K-user] [CP2K:14560] AIMD simulation of a single water molecule

[Junbo Lu]

Hi Krack,
  Thank you very much for your comment. Yeah, I just need to do a test to
calculate vibrational density of state for a single water molecule. Could I
just do a NVE simulation fo a single water molecule.
   With my best regards,
   Junbo

Krack Matthias (PSI) <matthi... at psi.ch> 于2021年1月15日周五 下午10:13写道：

> Hi
>
>
>
> A single water molecule has only a few degrees of freedoms which results
> in large temperature fluctuations when potential energy is transferred to
> kinetic energy. Try a larger water sample, e.g. 32 molecules, since these
> fluctuations should average out more and more for larger systems.
>
>
>
> Matthias
>
>
>
> *Von:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *Junbo
> Lu
> *Gesendet:* Freitag, 15. Januar 2021 13:03
> *An:* cp2k <cp... at googlegroups.com>
> *Betreff:* [CP2K:14555] AIMD simulation of a single water molecule
>
>
>
> Hi,
>
>     I am trying to use CP2K to run NVT simulation for a single water
> molecule. But I find that the temperature fluctuates seriously. I can not
> get equilibrium temperature. I set the temprature as 300 K in the input
> file. But the temperatures in energy file are:
>
> ......
>
>       3070         1535.000000         0.002485140       523.162866214
>
>       3071         1535.500000         0.002714404       571.426577303
>
>       3072         1536.000000         0.003027088       637.251846392
>
>       3073         1536.500000         0.003313526       697.551698813
>
>       3074         1537.000000         0.003476351       731.829047391
>
>       3075         1537.500000         0.003472049       730.923409677
>
>       3076         1538.000000         0.003333209       701.695321066
>
>       3077         1538.500000         0.003153364       663.834925398
>
>       3078         1539.000000         0.003034701       638.854429382
>
>       3079         1539.500000         0.003026153       637.054856190
>
>       3080         1540.000000         0.003093963       651.330091922
>
> ......
>
>     The last column is temperature. Could anyone help me? I would be very
> appreciated!
>
>     With my best regards,
>
>     Junbo
>
>
>
>
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/6f6edb5b-e3ee-4d3a-a576-07d9cb09da5en%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/6f6edb5b-e3ee-4d3a-a576-07d9cb09da5en%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
> --
> You received this message because you are subscribed to a topic in the
> Google Groups "cp2k" group.
> To unsubscribe from this topic, visit
> https://groups.google.com/d/topic/cp2k/Jk8x8mL-tvo/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to
> cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/cbb6eaceff7841c5860ea2286049afbe%40psi.ch
> <https://groups.google.com/d/msgid/cp2k/cbb6eaceff7841c5860ea2286049afbe%40psi.ch?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210116/68132f51/attachment.htm>