<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><br><pre style="white-space: pre-wrap; word-wrap: break-word; font-size: 14px; font-family: courier, 'courier new', monospace; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px; background-color: rgb(255, 255, 255);">Dear Wien2k users,</pre><pre style="white-space: pre-wrap; word-wrap: break-word; font-size: 14px; font-family: courier, 'courier new', monospace; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px; background-color: rgb(255, 255, 255);"><br></pre><pre style="white-space: pre-wrap; word-wrap: break-word; font-size: 14px; font-family: courier, 'courier new', monospace; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px; background-color: rgb(255, 255, 255);"> I am new in <span style="line-height: 19.6px;">Wien2k code. I want to calculate the effective U for NiO. I want to know, how to put the constrained number of d electrons in the core. Ni2+ has 8 d electrons. Then, two calculations are done one with 4.5 up, 4 dn electrons, and second one with 4.5 up and 3 dn constrained d-electrons.</span><span style="font-family: Arial; font-size: 13px; background-color: transparent;"> I want to know how to make the </span><span style="font-family: Arial; font-size: 13px; background-color: transparent;">NiO.incup and </span><span style="font-family: Arial; font-size: 13px; background-color: transparent;">NiO.incdn files for </span><span style="line-height: 19.6px;">4.5 up and 4 dn constrained d-electrons. For examples:</span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; font-size: 14px; font-family: courier, 'courier new', monospace; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px; background-color: rgb(255, 255, 255);"><span style="line-height: 19.6px;"> </span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; font-size: 14px; font-family: courier, 'courier new', monospace; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px; background-color: rgb(255, 255, 255);"><pre style="white-space: pre-wrap; word-wrap: break-word; font-family: courier, 'courier new', monospace; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px;"><span style="font-family: Arial; font-size: 13px; background-color: transparent;">NiO.incup </span><span style="font-family: Arial; font-size: 13px; line-height: 19.6px; background-color: transparent;">NiO.incdn</span></pre></pre><pre style="white-space: pre-wrap; word-wrap: break-word; font-size: 14px; font-family: courier, 'courier new', monospace; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px; background-color: rgb(255, 255, 255);"><span style="font-family: Arial; font-size: 13px; background-color: transparent;">7 1.00 7 1.00
1, -1, 2 1, -1, 2
2, -1, 2 2, -1, 2
2, 1, 2 2, 1, 2
2, -2, 4 2, -2, 4
3, -1, 2 3, -1, 2
3, 2, 4 3, 2, 4
</span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; font-size: 14px; font-family: courier, 'courier new', monospace; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px; background-color: rgb(255, 255, 255);"><span style="font-family: Arial; font-size: 13px; line-height: 19.6px; background-color: transparent;">3, -3, 5 3, -3, 4 </span><span style="line-height: 19.6px;"> </span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; font-size: 14px; font-family: courier, 'courier new', monospace; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px; background-color: rgb(255, 255, 255);"><span style="line-height: 19.6px;"><br></span></pre><pre style="word-wrap: break-word; margin-top: 0px; margin-bottom: 0px; background-color: rgb(255, 255, 255);"><span style="font-family: courier, 'courier new', monospace; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;">I think, there are 7 orbitals (1s, 2s, 2p, 2p, 3s, 3p, 3p) and last column is the </span><span style="background-color: transparent; font-size: 14px; line-height: 19.6px; white-space: pre-wrap;"><font face="courier, courier new, monospace">occup. number. Now, I want to know how 4.5 up and 4 dn d electrons are included here. Also, how </font></span><span style="font-family: Arial; line-height: 19.6px; white-space: pre-wrap; background-color: transparent;">NiO.incup and </span><span style="font-family: Arial; line-height: 19.6px; white-space: pre-wrap; background-color: transparent;">NiO.incdn files are different from </span><span style="font-family: Arial; line-height: 19.6px; white-space: pre-wrap; background-color: transparent;">NiO.inc because the filling of orbitals are looking same for these files. For Ni2+, the total number of electrons are 26. How these electrons are filled in these core orbitals for both up and dn. Please shed a light on this. </span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; font-size: 14px; font-family: courier, 'courier new', monospace; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px; background-color: rgb(255, 255, 255);"><span style="line-height: 19.6px;"><br></span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; font-size: 14px; font-family: courier, 'courier new', monospace; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px; background-color: rgb(255, 255, 255);"><span style="line-height: 19.6px;">Thanks & Regards</span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; font-size: 14px; font-family: courier, 'courier new', monospace; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px; background-color: rgb(255, 255, 255);"><span style="line-height: 19.6px;">Sohan Lal</span></pre><pre style="white-space: pre-wrap; word-wrap: break-word; font-size: 14px; font-family: courier, 'courier new', monospace; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px; background-color: rgb(255, 255, 255);"><span style="line-height: 19.6px;">Ph.D Scholor IIT Mandi </span></pre><br><a href="https://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm@Middle?" target="_blank"><img src="https://sigads.rediff.com/RealMedia/ads/adstream_nx.ads/www.rediffmail.com/signatureline.htm@Middle"></a><table cellpadding="0" cellspacing="0"><tbody><tr><td><div style="font-family: Arial, Helvetica, sans-serif; font-size:14px">Get your own <span style="padding-bottom: 0px; background-color: #cc0000; padding-left: 3px; padding-RIGHT: 3px; font-family: Arial, Helvetica, sans-serif; color: #ffffff; font-size: 12px; padding-top: 0px"><b>FREE</b></span> website, <span style="padding-bottom: 0px; background-color: #c00; padding-left: 3px; padding-RIGHT: 3px; font-family: Arial, Helvetica, sans-serif; color: #ffffff; font-size: 12px; padding-top: 0px"><b>FREE</b></span> domain & <span style="padding-bottom: 0px; background-color: #c00; padding-left: 3px; padding-RIGHT: 3px; font-family: Arial, Helvetica, sans-serif; color: #ffffff; font-size: 12px; padding-top: 0px"><b>FREE</b></span> mobile app with Company email. </div></td><td><a href="http://track.rediff.com/click?url=___http://businessemail.rediff.com?sc_cid=sign-1-10-13___&cmp=host&lnk=sign-1-10-13&nsrv1=host" style="font-family: Arial, Helvetica, sans-serif; color: #fff; font-size: 14px; color:#0000cc" target="_blank"><b>Know More ></b></a><!-- <in-put type="button" cl-ass="button" on-click="parent.location='http://track.rediff.com/click?url=___http://businessemail.rediff.com/company-email-hosting-services?sc_cid=signature-23-9-13___&cmp=signature-23-9-13&lnk=mypagelogout&nsrv1=host'" value="Know more >"> </input> --></td></tr></tbody></table>