[CP2K:4619] Re: energy drift in NPT MD simulation

Ari Paavo Seitsonen ari.p.s... at gmail.com
Thu Sep 19 11:04:30 CEST 2013


Dear Satyanarayana B,

  Indeed the energy does not "drift", it explodes. What did happen in an
NVT simulation with otherwise the same input, did the simulation work fine?

  To me the cut-off energy of 350 Ry looks low, even with the PBE
functional (smoother than BLYP); did you test that it is sufficient?

    Greetings from Zurich,

       apsi

PS Does some one know, are the methods in &XC_GRID ... &END XC_GRID
consistent with an NPT simulation?


2013/9/19 Matt W <MattWa... at gmail.com>

> Hi,
>
> well your system is clearly exploding. Your cell_ref parameters look
> inconsistent with your actual cell - maybe the stress tensor is very bad!
>
>   &SUBSYS
>
>>     &CELL
>>       ABC 21.8620 16.2099 43.6020
>>       ALPHA_BETA_GAMMA 90.0 92.7540 90.0
>>      &CELL_REF
>>       ABC 22.8620 17.2099 44.6020
>>       ALPHA_BETA_GAMMA 90.0 126.0 90.0
>>      &END CELL_REF
>>
>>     &END CELL
>>
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  Ari P Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
  Physikalisch-Chemisches Institut der Universit├Ąt Z├╝rich
  Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
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