<div dir="ltr">Dear Sushi,<div><br></div><div>looks fine, although your &GEO_OPT section is redundant since you are going to perform MD. Nevertheless, it will be ignored.</div><div><br></div><div>Yours,</div><div><br></div><div>Vladimir<br><br>вторник, 14 ноября 2017 г., 10:26:07 UTC+1 пользователь Sushi написал:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear all,<br><br>I try to run an Umbrella Sampling Simulation for the Cl- + H3C-Cl -> Cl-CH3 + Cl- reaction to introduce myself to CP2K and I wanted to ask whether my setup is okey or not. I am also very interested in possible pitfalls and so on and things which can be improved. <br><br>Any help would be very appreciated<br>Thanks in advanced<br>Sushi<br><br><br>&GLOBAL<br>  PROJECT MD       <br>  RUN_TYPE MD           <br>  PRINT_LEVEL LOW            <br>&END GLOBAL<br> <br>&FORCE_EVAL<br>  METHOD QuickStep<br>  &DFT                       # Use density functional theory<br>    BASIS_SET_FILE_NAME BASIS_MOLOPT<br>    CHARGE -1<br>    POTENTIAL_FILE_NAME POTENTIAL<br>    &POISSON                    <br>     PERIODIC NONE<br>     PSOLVER  WAVELET          ! Type of solver<br>    &END POISSON<br>    &SCF                          <wbr>    <br>      SCF_GUESS ATOMIC ! can be used to RESTART an interrupted calculation<br>      MAX_SCF 30<br>      EPS_SCF 1.0E-5 ! accuracy of the SCF procedure typically 1.0E-6 - 1.0E-7<br>      &OT<br>        ! an accurate preconditioner suitable also for larger systems<br>        PRECONDITIONER FULL_SINGLE_INVERSE<br>        ! the most robust choice (DIIS might sometimes be faster, but not as stable).<br>        MINIMIZER DIIS<br>      &END OT<br>      &OUTER_SCF ! repeat the inner SCF cycle 10 times<br>        MAX_SCF 10<br>        EPS_SCF 1.0E-5 ! must match the above<br>      &END<br>      ! do not store the wfn during MD<br>      &PRINT<br>        &RESTART OFF<br>        &END<br>      &END<br>    &END SCF<br>    &MGRID<br>      CUTOFF 400             # plane-wave cutoff for the charge density [Rydbergs]<br>    &END MGRID  <br>    &XC                      # parameters for exchange-correlation functional<br>      &XC_FUNCTIONAL PBE<br>      &END XC_FUNCTIONAL<br>      &VDW_POTENTIAL<br>        POTENTIAL_TYPE PAIR_POTENTIAL <br>        &PAIR_POTENTIAL<br>           PARAMETER_FILE_NAME dftd3.dat<br>           TYPE DFTD3<br>           REFERENCE_FUNCTIONAL PBE<br>           R_CUTOFF [angstrom] 16<br>        &END<br>      &END VDW_POTENTIAL <br>    &END XC<br>  &END DFT<br>  &SUBSYS<br>    &CELL                    # box containing the molecule: 15x15x15 Angstroms<br>      ABC [angstrom] 30 30 30<br>      PERIODIC NONE<br>    &END CELL<br>    &COORD                   # coordinates of the atoms in the box [Angstroms]<br>      Cl  5.047   0.000   0.000 <br>      C   1.244   0.000   0.000 <br>      Cl -0.559   0.000   0.000  <br>      H   1.608   0.000   1.028     <br>      H   1.608  -0.890  -0.514 <br>      H   1.608   0.890  -0.514 <br>    &END COORD<br>    &TOPOLOGY<br>     &CENTER_COORDINATES T<br>     &END<br>    &END<br>    &KIND H                  # basis sets and pseudo-potentials for atomic species<br>      ELEMENT H<br>      BASIS_SET DZVP-MOLOPT-GTH<br>      POTENTIAL GTH-PBE-q1<br>    &END KIND<br>    &KIND C<br>      ELEMENT C<br>      BASIS_SET DZVP-MOLOPT-GTH<br>      POTENTIAL GTH-PBE-q4<br>    &END KIND<br>    &KIND Cl<br>      ELEMENT Cl<br>      BASIS_SET DZVP-MOLOPT-GTH<br>      POTENTIAL GTH-PBE-q7<br>    &END KIND<br><br>    &COLVAR<br>     &DISTANCE<br>      ATOMS 1 2<br>      AXIS X<br>     &END<br>     &PRINT<br>      &PROGRAM_RUN_INFO ON<br>       &EACH<br>        MD 1<br>       &END<br>      &END PROGRAM_RUN_INFO<br>     &END PRINT<br>    &END<br>  &END SUBSYS<br>&END FORCE_EVAL<br><br>&MOTION<br>    &GEO_OPT<br>        OPTIMIZER BFGS<br>        MAX_ITER 100<br>        MAX_DR [bohr] 0.003<br>        &BFGS<br>        &END<br>    &END<br>    &CONSTRAINT<br>     &COLLECTIVE<br>      COLVAR 1<br>      MOLECULE 1<br>      INTERMOLECULAR .TRUE.<br>      TARGET [angstrom] 3.047<br>      TARGET_GROWTH [angstrom] 0.1<br>     &END<br>    &END<br>&MD<br>    ENSEMBLE NVT<br>    TEMPERATURE [K] 300<br>    TIMESTEP [fs] 0.5<br>    STEPS 4000<br>    &THERMOSTAT<br>     TYPE CSVR<br>     &CSVR<br>      TIMECON [fs] 20.<br>     &END<br>    &END THERMOSTAT<br>&END<br>    &PRINT<br>        &TRAJECTORY<br>            &EACH<br>                MD 1<br>            &END EACH<br>        &END TRAJECTORY<br>    &VELOCITIES OFF<br>    &END VELOCITIES<br>    &FORCES OFF<br>    &END FORCES<br>    &RESTART_HISTORY<br>        &EACH<br>            MD 500<br>        &END<br>    &END RESTART_HISTORY<br>        &RESTART<br>            BACKUP_COPIES 3<br>            &EACH<br>                MD 1<br>            &END<br>        &END RESTART<br>    &END PRINT<br>&END<br></div></blockquote></div></div>