Dear CP2k community,<div><br></div><div>I am trying to run the 2nd order CPMD. I have ionic liquid system in NVT ensemble. </div><div>Could you please advice how to select GAMMA and NOISY_GAMMA?</div><div><br></div><div>Also in this section below.</div><div><br></div><div>&MOTION<br> &MD<br> ENSEMBLE LANGEVIN<br> ...<br> &LANGEVIN<br> GAMMA 0.001<br> &END LANGEVIN<br> ...<br> &END MD<br></div><div><br></div><div><br></div><div>I have my BOMD script below.</div><div><br></div><div>Many thanks,</div><div>Dmitrii</div><div><br></div><div><br></div><div><br></div><div>&FORCE_EVAL<br> METHOD QS<br> &DFT<br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME GTH_POTENTIALS<br> CHARGE 0<br> MULTIPLICITY 1<br> &MGRID<br> CUTOFF 400<br> NGRIDS 4<br> REL_CUTOFF 40<br> &END MGRID<br> &QS<br> METHOD GAPW<br> EPS_DEFAULT 1.0E-12<br> EXTRAPOLATION ASPC <br> EXTRAPOLATION_ORDER 3<br> &END<br> &SCF<br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-6<br> MAX_SCF 15<br> &OT<br> MINIMIZER DIIS<br> PRECONDITIONER FULL_KINETIC<br> &END OT<br> &OUTER_SCF<br> EPS_SCF 1.0E-6<br> MAX_SCF 20<br> &END<br> &PRINT<br> &RESTART<br> &EACH<br> MD 0<br> &END EACH<br> &END<br> &END <br> &END SCF<br> <br> &XC<br> &XC_FUNCTIONAL BLYP<br> &END XC_FUNCTIONAL<br> &XC_GRID<br> XC_DERIV NN10_SMOOTH<br> XC_SMOOTH_RHO NN10<br> &END XC_GRID<br> &vdW_POTENTIAL<br> DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br> &PAIR_POTENTIAL<br> PARAMETER_FILE_NAME dftd3.dat<br> TYPE DFTD3<br> REFERENCE_FUNCTIONAL BLYP<br> &END PAIR_POTENTIAL<br> &END vdW_POTENTIAL<br> &END XC<br> &POISSON<br> PERIODIC xyz<br> POISSON_SOLVER PERIODIC<br> &END POISSON<br> &END DFT<br> &SUBSYS<br> &CELL<br> ABC 19.3457 19.3457 19.3457<br> PERIODIC xyz<br> &END CELL<br> &TOPOLOGY<br> COORD_FILE_NAME npt.xyz<br> COORD_FILE_FORMAT XYZ<br> &END TOPOLOGY<br> &KIND H <br> BASIS_SET TZV2P-MOLOPT-GTH<br> POTENTIAL GTH-BLYP-q1 <br> &END KIND<br> &KIND Al<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-BLYP-q3<br> &END KIND<br> &KIND F<br> BASIS_SET TZVP-MOLOPT-GTH <br> POTENTIAL GTH-BLYP-q7<br> &END KIND<br> &KIND O<br> BASIS_SET TZVP-MOLOPT-GTH<br> POTENTIAL GTH-BLYP-q6<br> &END KIND<br> &KIND C<br> BASIS_SET TZVP-MOLOPT-GTH<br> POTENTIAL GTH-BLYP-q4<br> &END KIND<br> &KIND S<br> BASIS_SET TZVP-MOLOPT-GTH<br> POTENTIAL GTH-BLYP-q6<br> &END KIND<br> &KIND N<br> BASIS_SET TZVP-MOLOPT-GTH<br> POTENTIAL GTH-BLYP-q5<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br><br>&GLOBAL<br> PROJECT IL_nvt<br> RUN_TYPE MD<br> PRINT_LEVEL LOW<br> FFTW_PLAN_TYPE EXHAUSTIVE<br>&END GLOBAL<br>&MOTION<br> &MD<br> ENSEMBLE NVT<br> STEPS 2000<br> TIMESTEP 0.5<br> &THERMOSTAT<br> TYPE NOSE<br> REGION MASSIVE<br> &NOSE<br> TIMECON 10.00<br> &END NOSE<br> &END THERMOSTAT<br> TEMPERATURE 303<br> &END MD<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 EACH<br> &END RESTART_HISTORY<br> &RESTART<br> BACKUP_COPIES 3<br> &EACH<br> MD 1<br> &END EACH<br> &END RESTART<br> &END PRINT<br>&END<br>&EXT_RESTART<br> RESTART_FILE_NAME nvt-1.restart<br>&END<br></div>
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