Hello,<div><br></div><div>I am using the below input in an attempt to optimize the pseudopotential for M06-2X and it will not optimize.  The GTH_POTENTIAL that is generate varies wildly from the initial input.</div><div><br></div><div>I was able to use a similar input for oxygen and had no problems.</div><div><br></div><div>Anyone have any ideas on how to get an optimized psuedopotential?</div><div><br></div><div>Thanks,</div><div>Stacey</div><div><br></div><div>*************************************************************************</div><div><div>&GLOBAL</div><div>  PROGRAM_NAME ATOM</div><div>&END GLOBAL</div><div>&ATOM</div><div>  ELEMENT H</div><div><br></div><div>  RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION</div><div><br></div><div>  ELECTRON_CONFIGURATION  1s1</div><div>  CORE 1s0</div><div>  MAX_ANGULAR_MOMENTUM 3</div><div><br></div><div>  COULOMB_INTEGRALS ANALYTIC</div><div>  EXCHANGE_INTEGRALS ANALYTIC</div><div><br></div><div>  &METHOD</div><div>     METHOD_TYPE  KOHN-SHAM</div><div>     RELATIVISTIC DKH(3)</div><div>     &XC</div><div><span style="white-space:pre">              </span>&XC_GRID</div><div><span style="white-space:pre">                  </span>XC_DERIV NN50_SMOOTH</div><div><span style="white-space:pre">                  </span>XC_SMOOTH_RHO NN50</div><div><span style="white-space:pre">            </span>&END XC_GRID</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>&HF</div><div><span style="white-space:pre">                       </span>FRACTION 0.54</div><div><span style="white-space:pre">                 </span>&SCREENING</div><div><span style="white-space:pre">                                </span>EPS_SCHWARZ 1.0E-10</div><div><span style="white-space:pre">                   </span>&END SCREENING</div><div><span style="white-space:pre">                    </span>&MEMORY</div><div><span style="white-space:pre">                           </span>MAX_MEMORY 1000</div><div><span style="white-space:pre">                               </span>EPS_STORAGE_SCALING 0.1</div><div><span style="white-space:pre">                       </span>&END MEMORY</div><div><span style="white-space:pre">                       </span>&INTERACTION_POTENTIAL</div><div><span style="white-space:pre">                            </span>POTENTIAL_TYPE COULOMB</div><div><span style="white-space:pre">                        </span>&END INTERACTION_POTENTIAL</div><div><span style="white-space:pre">                </span>&END HF</div><div>     &END XC</div><div>  &END METHOD</div><div>  &OPTIMIZATION</div><div>    EPS_SCF 1.e-8</div><div>  &END </div><div><br></div><div>  &AE_BASIS</div><div>     BASIS_TYPE GEOMETRICAL_GTO</div><div>  &END AE_BASIS</div><div>  &PP_BASIS</div><div>     BASIS_TYPE GEOMETRICAL_GTO</div><div>  &END PP_BASIS</div><div>  &POTENTIAL</div><div>    PSEUDO_TYPE GTH</div><div>    &GTH_POTENTIAL</div><div>    1    0    0    0</div><div>    0.20049539759096       2   -4.17780338804233    0.72403926676805</div><div>       0</div><div>    &END </div><div>    CONFINEMENT_TYPE  BARRIER</div><div>    CONFINEMENT 200. 4.0 12.0 </div><div>  &END POTENTIAL</div><div><br></div><div>  &POWELL</div><div>     ACCURACY   1.e-14</div><div>     STEP_SIZE  0.50</div><div>     MAX_INIT   5</div><div>     MAX_FUN    500</div><div>     WEIGHT_PSIR0 0.0</div><div>     TARGET_POT_SEMICORE      [eV]      0.0030</div><div>     TARGET_POT_VALENCE       [eV]      0.0003</div><div>     TARGET_POT_VIRTUAL       [eV]      0.0030</div><div>     WEIGHT_POT_NODE                    1.0</div><div>     WEIGHT_POT_SEMICORE                1.0</div><div>     WEIGHT_POT_VALENCE                 1.0</div><div>     WEIGHT_POT_VIRTUAL                 1.0</div><div>  &END</div><div>&END ATOM</div></div><div><br></div>