Hi Stacey,<div><br></div><div>For all hybrid functionals, you have to specify a Hartree-Fock section. For the M06-2X functional, it would look like </div><div><br></div><div> &HF <br> FRACTION 0.54<br> &SCREENING <br> EPS_SCHWARZ 1.0E-8 # Determines accuracy<br> SCREEN_ON_INITIAL_P FALSE <br> &END <br> &MEMORY <br> MAX_MEMORY 3000 # Depends on the available memory<br> EPS_STORAGE_SCALING 0.1 <br> &END <br> &INTERACTION_POTENTIAL </div><div># For non-periodic calculations, uncomment the following line<br># POTENTIAL_TYPE COULOMB</div><div># For periodic calculations, uncomment the following two lines and set the cutoff radius to roughly half the cell size</div><div># POTENTIAL_TYPE TRUNCATED</div><div># CUTOFF_RADIUS 5.0<br> &END<br><br></div><div>Best,</div><div><br></div><div>Frederick</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">mdsi...@gmail.com schrieb am Mittwoch, 23. September 2020 um 21:49:43 UTC+2:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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 <a href="http://water.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=http://water.xyz&source=gmail&ust=1601021089576000&usg=AFQjCNEGWxb4fx3QOA8G2xizIycaB1VqFQ">water.xyz</a></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></blockquote></div>