<div dir="ltr"><div>Hi <span class="_username" style="white-space: nowrap;"><span class="LOFA24-D-a">S Ling</span></span><span style="white-space: nowrap;"> </span></div><div><span style="white-space: nowrap;"><br></span></div><div><span style="white-space: nowrap;">Thank you for your response </span></div><div><span style="white-space: nowrap;">I tried the combination you gave me but I think it gives me contradictory results.</span></div><div>Here I am mentioning required portion of my output </div><div>where </div><div><div>                           Mn1 = MnII SPIN-UP</div><div>                           Mn2 = MnIII SPIN-UP</div><div>                           Mn3 = MnIII SPIN-DOWN</div></div><div>SPIN 1</div><div><br></div><div> Guess for atomic kind: Mn1<br></div><div><div><br></div><div> Electronic structure</div><div>    Total number of core electrons                                         10.00</div><div>    Total number of valence electrons                                      18.00</div><div>    Total number of electrons                                              28.00</div><div>    Multiplicity                                                   not specified</div><div>    S   [  2.00  2.00] 2.00</div><div>    P   [  6.00] 6.00</div><div>    D     10.00</div><div>SPIN 2</div><div><br></div><div><div> Guess for atomic kind: Mn1</div><div><br></div><div> Electronic structure</div><div>    Total number of core electrons                                         10.00</div><div>    Total number of valence electrons                                       8.00</div><div>    Total number of electrons                                              18.00</div><div>    Multiplicity                                                   not specified</div><div>    S   [  2.00  2.00] 2.00</div><div>    P   [  6.00] 6.00</div></div><div><br></div><div><br></div></div><div>SPIN 1</div><div><br></div><div><div>Guess for atomic kind: Mn2</div><div><br></div><div> Electronic structure</div><div>    Total number of core electrons                                         10.00</div><div>    Total number of valence electrons                                      16.00</div><div>    Total number of electrons                                              26.00</div><div>    Multiplicity                                                   not specified</div><div>    S   [  2.00  2.00] 2.00</div><div>    P   [  6.00] 6.00</div><div>    D      8.00</div></div><div><br></div><div>SPIN 2</div><div><br></div><div><div>Guess for atomic kind: Mn2</div><div><br></div><div> Electronic structure</div><div>    Total number of core electrons                                         10.00</div><div>    Total number of valence electrons                                       8.00</div><div>    Total number of electrons                                              18.00</div><div>    Multiplicity                                                   not specified</div><div>    S   [  2.00  2.00] 2.00</div><div>    P   [  6.00] 6.00</div></div><div><br></div><div><br></div><div>SPIN 1</div><div><br></div><div><div> Guess for atomic kind: Mn3</div><div><br></div><div> Electronic structure</div><div>    Total number of core electrons                                         10.00</div><div>    Total number of valence electrons                                       8.00</div><div>    Total number of electrons                                              18.00</div><div>    Multiplicity                                                   not specified</div><div>    S   [  2.00  2.00] 2.00</div><div>    P   [  6.00] 6.00</div><div><br></div></div><div><br></div><div>SPIN 2</div><div><br></div><div><div>Guess for atomic kind: Mn3</div><div><br></div><div> Electronic structure</div><div>    Total number of core electrons                                         10.00</div><div>    Total number of valence electrons                                      16.00</div><div>    Total number of electrons                                              26.00</div><div>    Multiplicity                                                   not specified</div><div>    S   [  2.00  2.00] 2.00</div><div>    P   [  6.00] 6.00</div><div>    D      8.00</div></div><div><br></div><div><br></div><div><br></div><div>So would you please explain me whether the given configurations are right or wrong.</div><div><br></div><div><br></div><div>Regards</div><div><br></div><div>Rizwan</div><div><br></div></div>