<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:12pt"><div><span>Dear All,</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><span>I am confused about occupations in Ti pseudopotential (no matter it is pbe, blyp, or anything else). In the UPF file, it is written like this :</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><span>nl pn l occ <br>3S 3 0 2.00 <br>3P
3 1 6.00 <br>4S 4 0 2.00 <br>3D 3 2 1.00 <br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><span>Everyone knows that electron configuration of Ti is </span>[Ar] 4s(2) 3d(2), so my questions are :</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">1) Why occupation of 3d in the UPF is 1, not 2 instead (according to
Ti electron conf.) ?</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">2) In case I want to insert ion Ti4+ into my crystal system, how could I assure that the Ti pseudopotential is in 4+ ion state, not 3+ state ?</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">Best regards,</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div
style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">Iwan D.<br></div><div> </div><div style="color:rgb(0, 0, 0);font-size:13px;background-color:transparent;font-style:normal;"><span style=""><font face="lucida console, sans-serif"><font size="2"><b>***<br></b></font></font></span></div><div style="color:rgb(0, 0, 0);font-size:13px;background-color:transparent;font-style:normal;"><span style=""><font face="lucida console, sans-serif"><font size="2"><b>Iwan Darmadi</b></font></font></span><br style=""><span style=""><font face="lucida console, sans-serif"> Undergrad.Student - Department of Physics</font></span><font face="lucida console, sans-serif"><br></font></div><div style="color:rgb(0, 0, 0);font-size:13px;background-color:transparent;font-style:normal;"><span style=""><font face="lucida console, sans-serif"> Universitas
Indonesia</font></span></div><div style="color:rgb(0, 0, 0);font-size:13px;background-color:transparent;font-style:normal;" class="yui_3_2_0_2_1344683897969181"><a rel="nofollow" target="_blank" href="http://www.iwandarmadi.wordpress.com/"><b></b></a><span style="" class="yui_3_2_0_2_1344683897969186"><br></span></div></div></body></html>