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

Bonakala Satyanarayana satyanaray... at gmail.com
Thu Sep 19 11:01:02 CEST 2013


Dear Matt W,
                   The cell_ref parameters are expected cell parameters,
which are observed through experiment. When I had gone through the previous
mailing list for reference cell parameters, they suggested that these
parameters should be close to the expected cell parameters. So that I have
given those parameters.

Thank you

B.Satyanarayana, Ph. D
Molecular modeling lab
JNCASR
Bangalore


On Thu, Sep 19, 2013 at 2:19 PM, Matt W <MattWa... at gmail.com> wrote:

> 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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