Thank you very much for the suggestions. I tried that and the following error is raised instead.<div><br></div><div>CDFT constraints must be defined in QS&CDFT</div><div><br></div><div>I think these constraints have been defined in the correct subsection. <br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, 7 June 2021 at 18:07:19 UTC+1 mat...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">I suspect that you need to include a OUTER_SCF section in the SCF section as well...? I guess this could be a feature.<div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, June 3, 2021 at 8:59:58 PM UTC+1 <a href data-email-masked rel="nofollow">li...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I'm a new user for CP2K, and trying to run a CDFT calculations on benzene dimer. Please find attached my input file, which has followed closely the CDFT example. I'm running cp2k v7.1.<div><br></div><div>The following error is encountered</div><div><br></div><div>The SCF&OUTER_SCF loop must be present for CDFT calculations.</div><div><br></div><div>The scf and outer_scf loops are specified in the input files, so not sure what is missing.</div><div><br><div>Any help would be appreciated.<br><br><br></div></div><div><br></div><div><div># ====================================================</div><div># =====<span style="white-space:pre"> </span>GLOBAL Section ==============================</div><div># ====================================================</div><div>&GLOBAL</div><div> PROJECT cdft1 </div><div># RUN_TYPE MD</div><div> RUN_TYPE ENERGY </div><div> PRINT_LEVEL LOW</div><div># WALLTIME 35500</div><div>&END GLOBAL</div><div><br></div><div><br></div><div># ====================================================</div><div># =====<span style="white-space:pre"> </span>FORCE_EVAL Section ===========================</div><div># ====================================================</div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div><br></div><div># ====================================================</div><div># =====<span style="white-space:pre"> </span>DFT Section, Subsection of FORCE_EVAL ========</div><div># ====================================================</div><div> &DFT</div><div> MULTIP 3</div><div> LSD</div><div> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> &MGRID</div><div> CUTOFF 400</div><div> NGRIDS 4</div><div> &END MGRID</div><div><br></div><div> &SCF</div><div> MAX_SCF 200</div><div> EPS_SCF 1.0E-6</div><div> SCF_GUESS ATOMIC</div><div> &OT</div><div> MINIMIZER DIIS</div><div> N_DIIS 7</div><div> &END OT</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div><br></div><div># ====================================================</div><div># ===== CDFT Section, Subsection of FORCE_EVAL/DFT ===</div><div># ====================================================</div><div> &QS</div><div> METHOD GPW</div><div> &CDFT</div><div> TYPE_OF_CONSTRAINT BECKE</div><div> ATOMIC_CHARGES TRUE</div><div> STRENGTH 1.0</div><div> TARGET 16</div><div> &ATOM_GROUP</div><div> ATOMS 1 2 3 4 5 6 7 8 9 10 11 12</div><div> COEFF 1 1 1 1 1 1 1 1 1 1 1 1</div><div> CONSTRAINT_TYPE ALPHA</div><div># FRAGMENT_CONSTRAINT TRUE</div><div> &END ATOM_GROUP</div><div> &DUMMY_ATOMS</div><div> ATOMS 13 14 15 16 17 18 19 20 21 22 23 24</div><div> &END DUMMY_ATOMS</div><div> &OUTER_SCF ON </div><div> TYPE CDFT_CONSTRAINT </div><div> MAX_SCF 200</div><div> OPTIMIZER NEWTON_LS</div><div> &CDFT_OPT </div><div> CONTINUE_LS TRUE </div><div> &END CDFT_OPT</div><div> &END </div><div> &BECKE_CONSTRAINT</div><div> ADJUST_SIZE FALSE</div><div> CUTOFF_TYPE ELEMENT</div><div> ELEMENT_CUTOFF 6.0 </div><div> CAVITY_CONFINE TRUE</div><div> CAVITY_SHAPE VDW</div><div> EPS_CAVITY 1.0E-7</div><div> IN_MEMORY TRUE</div><div> SHOULD_SKIP TRUE</div><div> &END BECKE_CONSTRAINT</div><div> &PROGRAM_RUN_INFO ON </div><div> &EACH</div><div> QS_SCF 1</div><div> &END EACH</div><div> COMMON_ITERATION_LEVELS 2</div><div> ADD_LAST NUMERIC</div><div> FILENAME test_out.out</div><div> &END </div><div> &END CDFT</div><div> &END QS</div><div> &END DFT</div><div> </div><div><br></div><div># ====================================================</div><div># ===== SUBSYS Section, Subsection of Force Eval =====</div><div># ====================================================</div><div> &SUBSYS</div><div> &CELL</div><div> ABC [angstrom] 30.0 30.0 30.0</div><div> PERIODIC NONE</div><div> &END CELL</div><div> &TOPOLOGY</div><div> COORDINATE XYZ</div><div> COORD_FILE_NAME ./<a href="http://benzene.xyz" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=http://benzene.xyz&source=gmail&ust=1623226117939000&usg=AFQjCNGMG3T2YlCtkgOi6CgloMg9cz1EMA">benzene.xyz</a> </div><div> &CENTER_COORDINATES</div><div> &END</div><div> &END TOPOLOGY</div><div> &KIND C</div><div> BASIS_SET DZVP-MOLOPT-GTH-q4</div><div># BASIS_SET TZV2P-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div> &KIND H</div><div> BASIS_SET DZVP-MOLOPT-GTH-q1</div><div># BASIS_SET TZV2P-GTH</div><div> POTENTIAL GTH-PBE-q1</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div><br></div><div><br></div></div></blockquote></div></blockquote></div>