<html><body><div style="color:#000; background-color:#fff; font-family:lucida console, sans-serif;font-size:12pt">Dear Prof. Peter Blaha sir,<br><div style="font-family: lucida console,sans-serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div id="yiv527147079"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: arial,helvetica,sans-serif; font-size: 12pt;"><pre> <br>Thank you very much for your response. But there are two points necessary to understanding:</pre><div style="font-family: lucida console,sans-serif;"><span>1/ How can I know </span>if an ion of my system wants to be divalent or trivalent after SCF cycle ?</div><div style="color: rgb(0, 0, 0); font-size: 16.3333px; font-family: lucida console,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16.3333px; font-family: lucida
console,sans-serif; background-color: transparent; font-style: normal;">2/ If I want to use the example of the 3d transition metals, there is Co+3 (6 electrons in d-orbital) and Co+2 (7 electrons in d-orbital), if I want to break down of Hund's rule with the different configurations for Co+3 "Low-spin,
Intermediate-spin and High-spin", How can I do this with 7 electrons. </div><div> <br><pre>Looking forward to your response.<br><br>Best regards.</pre><br></div><div>-------------------------------------------------------<br>Mostefa DJERMOUNI<br>Modeling and Simulation in Materials Science Laboratory<br>University of Sidi Bel-Abbes<br>22000 Sidi Bel-Abbes, Algeria<br>Tel: +213 795 626 105<br>-------------------------------------------------------<br> </div></div></div></div><br></div> </div> </div></body></html>