<div dir="ltr"><div dir="ltr">Hello, I am trying to compute the energy of a single water molecule, but the I just keep getting a sum of isolated oxygen and two hydrogen atom energies.<div>Here is my input:</div><div><div>&FORCE_EVAL</div><div><span style="white-space:pre">       </span> METHOD Quickstep</div><div> <span style="white-space:pre">       </span>&DFT</div><div> <span style="white-space:pre">                </span>UKS</div><div> <span style="white-space:pre">             </span>BASIS_SET_FILE_NAME /usr/common/usg/cp2k/2.1.534/<wbr>tests/QS/GTH_BASIS_SETS</div><div>                POTENTIAL_FILE_NAME /usr/common/usg/cp2k/2.1.534/<wbr>tests/QS/GTH_POTENTIALS</div><div> <span style="white-space:pre">           </span>&MGRID</div><div>                        NGRIDS 6</div><div> <span style="white-space:pre">                   </span>CUTOFF 300</div><div> <span style="white-space:pre">              </span>&END MGRID</div><div> <span style="white-space:pre">          </span>&QS</div><div> <span style="white-space:pre">                 </span>WF_INTERPOLATION ASPC</div><div> <span style="white-space:pre">                   </span>EXTRAPOLATION_ORDER 3</div><div> <span style="white-space:pre">           </span>&END QS</div><div> <span style="white-space:pre">             </span>&SCF</div><div> <span style="white-space:pre">                        </span>EPS_SCF 1.E-6</div><div> <span style="white-space:pre">                   </span>SCF_GUESS ATOMIC</div><div> <span style="white-space:pre">                        </span>MAX_SCF 400</div><div>                        &DIAGONALIZATION ON</div><div>                            ALGORITHM STANDARD</div><div>                        &END DIAGONALIZATION</div><div>                        &MIXING T</div><div>                            METHOD BROYDEN_MIXING</div><div>                            ALPHA 0.4</div><div>                            NBROYDEN 8</div><div>                        &END MIXING</div><div>                        &SMEAR ON</div><div>                            METHOD FERMI_DIRAC</div><div>                            ELECTRONIC_TEMPERATURE [K] 300</div><div>                        &END SMEAR</div><div>                        ADDED_MOS 10</div><div> <span style="white-space:pre">              </span>&END SCF</div><div> <span style="white-space:pre">            </span>&XC</div><div> <span style="white-space:pre">                 </span>&XC_FUNCTIONAL PBE</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>&PRINT</div><div> <span style="white-space:pre">      </span>&END PRINT</div><div> <span style="white-space:pre">  </span>&END DFT</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>A   5.000000000 0.000000000 0.000000000</div><div>                        B  0.000000000 5.000000000 0.000000000</div><div>                        C  0.000000000 0.000000000 5.000000000</div><div> <span style="white-space:pre">                </span>&END CELL</div><div> <span style="white-space:pre">           </span>&COORD</div><div><br></div><div>                    O 2.790689766 2.0 2.0</div><div>                    H 2.0 2.0 2.612217330</div><div>                    H 3.581379532 2.0 2.612217330</div><div> <span style="white-space:pre">               </span>&END COORD</div><div><span style="white-space:pre">                </span>&KIND O</div><div> <span style="white-space:pre">                     </span>BASIS_SET DZVP-GTH</div><div> <span style="white-space:pre">                      </span>POTENTIAL GTH-PBE-q6</div><div> <span style="white-space:pre">            </span>&END KIND</div><div> <span style="white-space:pre">           </span>&KIND H</div><div> <span style="white-space:pre">                     </span>BASIS_SET DZVP-GTH</div><div> <span style="white-space:pre">                      </span>POTENTIAL GTH-PBE-q1</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>&GLOBAL</div><div> <span style="white-space:pre">     </span>PROJECT water</div><div> <span style="white-space:pre">   </span>RUN_TYPE ENERGY</div><div> <span style="white-space:pre"> </span>PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div><br></div></div><div>Both the box dimensions and coordinates are meant to be in angstroms. The energy should be around -76 Eh, but this input is giving energies around -16.8Eh. Any hints as to what I am doing wrong would be greatly appreciated.</div><div><br></div><div>Thanks,</div><div>August</div><div><br></div></div></div>