<div dir="ltr"><div>Dear all,</div><div><br></div><div>I'm simulating the behavior of bulk liquid water with the SCAN XC functional in absence and in presence of different <br></div><div>dispersion corrections. I'm using cp2k 6.1 with libxc 4.0.0. I've noticed that the behavior of water is completely</div><div>not physical when I employ Grimme's D3 dispersion corrections with BJ damping by exploiting BLYP as a reference</div><div>functional. Which reference functional can be used to treat D3 dispersion interactions in conjunction with the SCAN XC <br></div><div>functional? Please find in the following the input file. <br></div><div><br></div><div>Many thanks in advance, <br></div><div>Giuseppe<br></div><div><br></div><div></div><div><br></div><div> &GLOBAL<br>   PRINT_LEVEL LOW<br>   PROJECT_NAME water<br>   RUN_TYPE MD<br>&END GLOBAL<br>&FORCE_EVAL<br>  METHOD QS<br>  &DFT<br>    CHARGE 0<br>    BASIS_SET_FILE_NAME /home/kruse/Progs/cp2k/cp2k/data/GTH_BASIS_SETS<br>    POTENTIAL_FILE_NAME /home/kruse/Progs/cp2k/cp2k/data/GTH_POTENTIALS<br>    &MGRID<br>      NGRIDS 5<br>      CUTOFF 400<br>      REL_CUTOFF 60<br>    &END MGRID<br>    &QS<br>      METHOD GPW<br>    &END QS<br>    &SCF<br>      EPS_SCF 5e-7<br>      MAX_SCF 2000<br>      &OT  T<br>         ALGORITHM  IRAC<br>!         MIXED_PRECISION  T<br>         MINIMIZER  DIIS<br>       &END OT<br>      SCF_GUESS restart<br>    &END SCF<br></div><div><br></div><div>    &XC<br>      DENSITY_CUTOFF 1.0e-9<br>      DENSITY_SMOOTH_CUTOFF_RANGE 0<br>      FUNCTIONAL_ROUTINE NEW<br></div><div><br></div><div> &XC_FUNCTIONAL<br>        &LIBXC<br>          FUNCTIONAL MGGA_X_SCAN<br>        &END LIBXC<br>        &LIBXC<br>          FUNCTIONAL MGGA_C_SCAN<br>        &END LIBXC<br>      &END XC_FUNCTIONAL<br>      &XC_GRID<br>        XC_DERIV NN50_SMOOTH<br>        XC_SMOOTH_RHO NONE<br>      &END XC_GRID<br><br>      &vdW_POTENTIAL<br>         DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br>         &PAIR_POTENTIAL<br>            TYPE DFTD3(BJ)<br>            PARAMETER_FILE_NAME /home/kruse/Progs/cp2k/cp2k/data/dftd3.dat<br>            REFERENCE_FUNCTIONAL BLYP<br>         &END PAIR_POTENTIAL<br>      &END vdW_POTENTIAL<br><br>    &END XC<br>  &END DFT<br><br>  &SUBSYS<br>  &CELL<br>     ABC 15.8122 15.8122 15.8122<br>      PERIODIC XYZ<br>  &END<br>  &TOPOLOGY<br>     COORD_FILE_FORMAT XYZ<br>     COORD_FILE_NAME conf_20ps.xyz<br> &END<br>    &KIND H<br>      BASIS_SET DZVP-GTH<br>      POTENTIAL GTH-PADE-q1<br>    &END<br>    &KIND O<br>      BASIS_SET DZVP-GTH</div><div>      POTENTIAL GTH-PADE-q6<br>    &END<br>  &END SUBSYS<br>&END<br>&MOTION<br>  &GEO_OPT<br>    TYPE MINIMIZATION<br>    OPTIMIZER lbfgs<br>  &END GEO_OPT<br><br></div><div>ENSEMBLE NVT<br>   TEMPERATURE [K] 350<br>   TIMESTEP [fs] 0.5<br>   STEPS 20000<br>&THERMOSTAT<br> TYPE CSVR<br>  &CSVR<br>   TIMECON 10<br>  &END<br>&END<br>&END<br> &PRINT<br>   &TRAJECTORY<br>     &EACH<br>       MD 2<br>     &END EACH<br>   &END TRAJECTORY<br>   &VELOCITIES OFF<br>   &END VELOCITIES<br>   &FORCES OFF<br>   &END FORCES<br>   &RESTART<br>     &EACH<br>       MD 1<br>     &END EACH<br>   &END RESTART<br>  &END PRINT<br>&END MOTION<br><br>     <br></div></div>