[CP2K-user] [CP2K:14555] AIMD simulation of a single water molecule

[Junbo Lu]

Hi,
  The attachments are the input file and energy file.
   With my best regards,
   Junbo

suncsu <5056... at qq.com> 于2021年1月15日周五 下午8:07写道：

> Hi,
>     You need to provide the inp file so that we can know what the problem
> is.
>
>     suncsu
>
> ------------------ 原始邮件 ------------------
> *发件人:* "cp2k" <luju... at gmail.com>;
> *发送时间:* 2021年1月15日(星期五) 晚上8:02
> *收件人:* "cp2k"<cp... at googlegroups.com>;
> *主题:* [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
>
>
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