[CP2K-user] [CP2K:19223] Re: The force output of RETRAJ module under a r2scan functional is zero

[qin li]

The force output of the RETRAJ module works problematiclly in version
cp2k2022.1.

qin li <flytomoonhaiyou12 at gmail.com> 于2023年9月7日周四 10:20写道：

> Hi,
>
> I'm trying to train a deep potential model of the MgCl2 solution based on
> r2scan functional, where the positions and forces are needed. I employed
> the r2scan functional to rerun the trajectory resulting from the BLYPD3
> functional, but the force output of the RETRAJ module comes out to be all
> zero. However, the RETRAJ module works fine for the BLYPD3 functional. Does
> anyone have an idea of how to resolve this?
>
> The cp2k version is cp2k2022.1, inputs of the r2scan and force output are
> as follows and the attachment:
> &XC
>   &XC_FUNCTIONAL
>     &MGGA_X_R2SCAN
>     &END MGGA_X_R2SCAN
>     &MGGA_C_R2SCAN
>     &END MGGA_C_R2SCAN
>   &END XC_FUNCTIONAL
>   &XC_GRID
>     XC_DERIV SPLINE3
>     XC_SMOOTH_RHO NONE
>   &END XC_GRID
> &END XC
>
> &REFTRAJ
>   EVAL_ENERGY_FORCES
>   TRAJ_FILE_NAME ${REFTRAJ}
> &END REFTRAJ
>
> &PRINT
>   &FORCES
>     &EACH
>       MD 1
>     &END EACH
>   &END FORCES
> &END PRINT
>
>

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CALSfb8qfqyEESfvPNuAtrXNYdBrDnzyCJ466hPt0S%2BJXuSfYgA%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230907/bfa7b306/attachment.htm>