<p dir="ltr">Hi</p>
<p dir="ltr">Please have a look at the link which I mentioned earlier. The total number of electrons in each spin channel will be rescaled by a factor of 2. </p>
<p dir="ltr">SL</p>
<div class="gmail_quote">On 30 Jun 2015 18:22, "Rizwan Nabi" <<a href="mailto:rizwan...@gmail.com">rizwan...@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Hi <span style="white-space:nowrap"><span>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>
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