[CP2K:5291] The PRESSURE DEVIATION

[Ari Paavo Seitsonen]

Dear yanwen,

 - CUTOFF 300 is much too low for calculation of the pressure tensor. I
don't know if all smoothing algorithms in XC_GRID consistent with the
calculation of the pressure tensor
 - You speak about NVT ensemble but in the input NPT_I
 - Nose-Hoover length = 1, is there a particular reason for this

    Greetings from Zurich,

       apsi


2014-05-17 18:11 GMT+02:00 杨宇红 <yangy... at gmail.com>:

> Dear all cp2k users,
> I run a AIMD calculation on 32-molecule water under 300k in NVT ensemble.
> I use the lattice parameter and atomic coordinate just like the examples
> files which come with the cp2k package. The theoretical level
> is blyp, TZV2P-GTH and dftd3.
> I put STRESS_TENSOR in the .inp file to  get the PRESSURE. When the system
> reach equilibrium(after 20ps), the PRESSURE is -0.438169011996E+04 bar. It
> is also weird that: when I run the npt ensemble, the CELL LNTHS is so small
> that the density of water under atmospheric pressure  is 1.3g/cm3. How
> can I resolve this problem? The inp is in the attachment.
> Any body can help me?
> yanwen
>
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-- 
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  Ari Paavo Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
  Institut für Chemie der Universität Zürich
  Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
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