Hello,<div><br></div><div>I would like to do a GAPW calculation using M06-2X for real time propagation. Is this the correct way to specify M06-2X? I'm using CP2K 7.1. The input file works but I wanted to be sure that I don't need to specify any HF parameters.</div><div><br></div><div>Thanks,</div><div>Stacey</div><div><br></div><div><br></div><div>*********************************************************************</div><div><div>@SET COORD_FILENAME water.xyz</div><div><br></div><div>&GLOBAL</div><div><span style="white-space:pre"> </span>PROJECT H2O_rtp</div><div><span style="white-space:pre"> </span>RUN_TYPE RT_PROPAGATION</div><div><span style="white-space:pre"> </span>PRINT_LEVEL HIGH</div><div>&END GLOBAL</div><div><br></div><div>&FORCE_EVAL</div><div><span style="white-space:pre"> </span>METHOD Quickstep</div><div><br></div><div><span style="white-space:pre"> </span>&DFT</div><div><span style="white-space:pre"> </span>BASIS_SET_FILE_NAME EMSL_BASIS_SETS</div><div><span style="white-space:pre"> </span>POTENTIAL_FILE_NAME POTENTIAL</div><div><br></div><div><span style="white-space:pre"> </span>CHARGE 0</div><div><span style="white-space:pre"> </span>MULTIPLICITY 1</div><div><br></div><div><span style="white-space:pre"> </span>&REAL_TIME_PROPAGATION</div><div><span style="white-space:pre"> </span>APPLY_DELTA_PULSE</div><div><span style="white-space:pre"> </span>DELTA_PULSE_DIRECTION 1 0 0</div><div><span style="white-space:pre"> </span>DELTA_PULSE_SCALE 0.001</div><div><span style="white-space:pre"> </span>PERIODIC .FALSE.</div><div><span style="white-space:pre"> </span>MAX_ITER 50</div><div><span style="white-space:pre"> </span>MAT_EXP PADE</div><div><span style="white-space:pre"> </span>EXP_ACCURACY 1.0E-10</div><div><span style="white-space:pre"> </span>EPS_ITER 1.0E-9</div><div><span style="white-space:pre"> </span>PROPAGATOR ETRS</div><div><span style="white-space:pre"> </span>INITIAL_WFN SCF_WFN ! RT_RESTART</div><div><span style="white-space:pre"> </span>&END REAL_TIME_PROPAGATION</div><div><br></div><div><span style="white-space:pre"> </span>&PRINT</div><div><span style="white-space:pre"> </span>&MOMENTS</div><div><span style="white-space:pre"> </span>PERIODIC .FALSE.</div><div><span style="white-space:pre"> </span>FILENAME dipole</div><div><span style="white-space:pre"> </span>&END</div><div><span style="white-space:pre"> </span>&END</div><div><br></div><div><span style="white-space:pre"> </span>&QS</div><div><span style="white-space:pre"> </span>METHOD GAPW</div><div><span style="white-space:pre"> </span>EPS_DEFAULT 1.0E-8</div><div><span style="white-space:pre"> </span>EXTRAPOLATION ASPC</div><div><span style="white-space:pre"> </span> &END QS</div><div><br></div><div><span style="white-space:pre"> </span>&MGRID</div><div><span style="white-space:pre"> </span>NGRIDS 5</div><div><span style="white-space:pre"> </span>CUTOFF 400</div><div><span style="white-space:pre"> </span>REL_CUTOFF 60</div><div><span style="white-space:pre"> </span>&END MGRID</div><div><br></div><div><span style="white-space:pre"> </span>&SCF</div><div><span style="white-space:pre"> </span>MAX_SCF 50</div><div><span style="white-space:pre"> </span>SCF_GUESS ATOMIC</div><div><span style="white-space:pre"> </span>EPS_SCF 1E-7</div><div><span style="white-space:pre"> </span>&END SCF</div><div><br></div><div><span style="white-space:pre"> </span>&POISSON</div><div><span style="white-space:pre"> </span>PERIODIC NONE</div><div><span style="white-space:pre"> </span>POISSON_SOLVER WAVELET</div><div><span style="white-space:pre"> </span>&END POISSON</div><div><br></div><div><span style="white-space:pre"> </span>&XC</div><div><span style="white-space:pre"> </span>&XC_FUNCTIONAL</div><div><span style="white-space:pre"> </span>&LIBXC</div><div><span style="white-space:pre"> </span>FUNCTIONAL MGGA_C_M06_2X</div><div><span style="white-space:pre"> </span>&END LIBXC</div><div><span style="white-space:pre"> </span>&LIBXC</div><div><span style="white-space:pre"> </span>FUNCTIONAL HYB_MGGA_X_M06_2X </div><div><span style="white-space:pre"> </span>&END LIBXC</div><div><span style="white-space:pre"> </span>&END XC_FUNCTIONAL</div><div><span style="white-space:pre"> </span>&END XC</div><div><span style="white-space:pre"> </span>&END DFT</div><div><br></div><div><span style="white-space:pre"> </span>&SUBSYS</div><div><span style="white-space:pre"> </span>&CELL</div><div><span style="white-space:pre"> </span>ABC 10.0 10.0 10.0</div><div><span style="white-space:pre"> </span>ALPHA_BETA_GAMMA 90.000 90.000 90.000</div><div><span style="white-space:pre"> </span>PERIODIC NONE</div><div><span style="white-space:pre"> </span>&END CELL</div><div><span style="white-space:pre"> </span></div><div><span style="white-space:pre"> </span>&TOPOLOGY</div><div><span style="white-space:pre"> </span>COORD_FILE_FORMAT XYZ</div><div><span style="white-space:pre"> </span>COORD_FILE_NAME ${COORD_FILENAME}</div><div><span style="white-space:pre"> </span>&CENTER_COORDINATES</div><div><span style="white-space:pre"> </span>&END CENTER_COORDINATES</div><div><span style="white-space:pre"> </span>&END TOPOLOGY</div><div><br></div><div><span style="white-space:pre"> </span>&KIND H</div><div><span style="white-space:pre"> </span>ELEMENT<span style="white-space:pre"> </span>H</div><div><span style="white-space:pre"> </span>BASIS_SET 6-31Gxx</div><div><span style="white-space:pre"> </span>POTENTIAL ALL</div><div><span style="white-space:pre"> </span>&END KIND</div><div><br></div><div><span style="white-space:pre"> </span>&KIND O</div><div><span style="white-space:pre"> </span>ELEMENT<span style="white-space:pre"> </span>O</div><div><span style="white-space:pre"> </span>BASIS_SET 6-31Gxx</div><div><span style="white-space:pre"> </span>POTENTIAL ALL</div><div><span style="white-space:pre"> </span>&END KIND</div><div><span style="white-space:pre"> </span>&END SUBSYS</div><div>&END FORCE_EVAL</div><div><br></div><div>&MOTION</div><div><span style="white-space:pre"> </span>&MD</div><div><span style="white-space:pre"> </span>TIMESTEP [au_t] 0.2</div><div><span style="white-space:pre"> </span>STEPS 5</div><div><span style="white-space:pre"> </span>&END MD</div><div>&END MOTION</div></div><div><br></div>