<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:12pt"><div><span>Dear All,<br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: "Garamond"; background-color: transparent; font-style: normal;"><span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: "Garamond"; background-color: transparent; font-style: normal;"><span>I am trying to calculate Hubbard U for Titanium like Anderson et al's paper (http://prb.aps.org/abstract/PRB/v74/i4/e045202).<br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: "Garamond"; background-color: transparent; font-style: normal;"><span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: "Garamond"; background-color: transparent; font-style: normal;"><span>To do that, I need to calculate energy of Titanium with one
electron removed/added from/to 3d orbital.</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: "Garamond"; background-color: transparent; font-style: normal;"><span>My question is, Is manipulating pseudopotential of Titanium the only way to remove/add electron in 3d orbital ?</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: "Garamond"; background-color: transparent; font-style: normal;"><span>Or Is there another feature in QE in which I could do so ?</span><span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: "Garamond"; background-color: transparent; font-style: normal;"><span><br></span></div><div> </div><div style="color:rgb(0, 0, 0);font-size:13px;background-color:transparent;font-style:normal;"><span><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><font face="lucida console, sans-serif"><font size="2"><b>Iwan Darmadi</b></font></font></span><br><span><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><font face="lucida console, sans-serif"> Universitas Indonesia</font></span><span class="yui_3_2_0_2_1344683897969186"><br></span></div></div></body></html>