[CP2K-user] [CP2K:19221] The force output of RETRAJ module under a r2scan functional is zero

[qin li]

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

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