<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1544561487145_8958"><span id="yui_3_16_0_ym19_1_1544561487145_8959">Dear all</span></div><div id="yui_3_16_0_ym19_1_1544561487145_8960"><div id="yui_3_16_0_ym19_1_1544561487145_9047"><span id="yui_3_16_0_ym19_1_1544561487145_8961"><br></span></div><div id="yui_3_16_0_ym19_1_1544561487145_9071"><span id="yui_3_16_0_ym19_1_1544561487145_8961"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_9072"><span id="yui_3_16_0_ym19_1_1544561487145_8961">Sorry, my reply to the original mail chain is waiting for the moderator approval! So I am sending this as a new email.</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_9073"><span id="yui_3_16_0_ym19_1_1544561487145_8961"><br></span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1544561487145_8961">............................................................<br id="yui_3_16_0_ym19_1_1544561487145_8962" clear="none"></span></div></div><div id="yui_3_16_0_ym19_1_1544561487145_8963"><span id="yui_3_16_0_ym19_1_1544561487145_8964">I have actually considered hubard-U (4.5 eV is included) and spin orbital coupling also added. My structure is U3O8,<br id="yui_3_16_0_ym19_1_1544561487145_8965" clear="none"></span></div><div id="yui_3_16_0_ym19_1_1544561487145_8966"><span id="yui_3_16_0_ym19_1_1544561487145_8967"><br id="yui_3_16_0_ym19_1_1544561487145_8968" clear="none"></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_8969"><span id="yui_3_16_0_ym19_1_1544561487145_8970">case.indmc</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_8971"><span id="yui_3_16_0_ym19_1_1544561487145_8972"> -12.0000 Emin cutoff energy<br id="yui_3_16_0_ym19_1_1544561487145_8973" clear="none"> 2 number of atoms for which density matrix is calculated<br id="yui_3_16_0_ym19_1_1544561487145_8974" clear="none"> 1 1 3 index of 1st atom, number of L, L1<br id="yui_3_16_0_ym19_1_1544561487145_8975" clear="none"> 2 1 3 index of 1st atom, number of L, L1<br id="yui_3_16_0_ym19_1_1544561487145_8976" clear="none"> 0 0 krad, kls<br id="yui_3_16_0_ym19_1_1544561487145_8977" clear="none"></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_8978"><span id="yui_3_16_0_ym19_1_1544561487145_8979"><br id="yui_3_16_0_ym19_1_1544561487145_8980" clear="none"></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_8981"><span id="yui_3_16_0_ym19_1_1544561487145_8982"><br id="yui_3_16_0_ym19_1_1544561487145_8983" clear="none"></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_8984"><span id="yui_3_16_0_ym19_1_1544561487145_8985">case.inorb<br id="yui_3_16_0_ym19_1_1544561487145_8986" clear="none"></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_8987"><span id="yui_3_16_0_ym19_1_1544561487145_8988"> 1 2 0 nmod, natorb, ipr<br id="yui_3_16_0_ym19_1_1544561487145_8989" clear="none"> PRATT 1.0 BROYD/PRATT, mixing<br id="yui_3_16_0_ym19_1_1544561487145_8990" clear="none"> 1 1 3 iatom nlorb, lorb<br id="yui_3_16_0_ym19_1_1544561487145_8991" clear="none"> 2 1 3 iatom nlorb, lorb<br id="yui_3_16_0_ym19_1_1544561487145_8992" clear="none"> 1 nsic 0..AMF, 1..SIC, 2..HFM<br id="yui_3_16_0_ym19_1_1544561487145_8993" clear="none"> 0.3307 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br id="yui_3_16_0_ym19_1_1544561487145_8994" clear="none"> 0.3307 0.00 U J<br id="yui_3_16_0_ym19_1_1544561487145_8995" clear="none"></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_8996"><span id="yui_3_16_0_ym19_1_1544561487145_8997"><br id="yui_3_16_0_ym19_1_1544561487145_8998" clear="none"></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_8999"><span id="yui_3_16_0_ym19_1_1544561487145_9000"><br id="yui_3_16_0_ym19_1_1544561487145_9001" clear="none"></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_9002"><span id="yui_3_16_0_ym19_1_1544561487145_9003"><br id="yui_3_16_0_ym19_1_1544561487145_9004" clear="none"></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_9005"><span id="yui_3_16_0_ym19_1_1544561487145_9006">I am having a followup question for your comments.</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_9007"><span id="yui_3_16_0_ym19_1_1544561487145_9008">1. Can I conclude FM for my system? <br id="yui_3_16_0_ym19_1_1544561487145_9009" clear="none"></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_9010"><span id="yui_3_16_0_ym19_1_1544561487145_9011"> because: atom-1(uranium1) is non-magnetic, atom-2 uranium (multiplicity is 2 for this atom) has a magnetic moment of </span><span id="yui_3_16_0_ym19_1_1544561487145_9012"><span id="yui_3_16_0_ym19_1_1544561487145_9013">0.71935. These two uranium has parallel magnetism.</span></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_9014"><span id="yui_3_16_0_ym19_1_1544561487145_9015"><span id="yui_3_16_0_ym19_1_1544561487145_9016"><br id="yui_3_16_0_ym19_1_1544561487145_9017" clear="none"></span></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_9018"><span id="yui_3_16_0_ym19_1_1544561487145_9019"><span id="yui_3_16_0_ym19_1_1544561487145_9020">2.
This system is U3O8, (not U2O5). It has only 11 atoms in the unit cell
as 1 (U), 2(U), 2(U), 3(O), 4(O), 4(O), 5 (O), 6(O), 6(O), 7(O), 7(O).</span></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_9021"><span id="yui_3_16_0_ym19_1_1544561487145_9022"><span id="yui_3_16_0_ym19_1_1544561487145_9023">With this, is this possible to accept the obtained DOS?</span></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_9024"><span id="yui_3_16_0_ym19_1_1544561487145_9025"><span id="yui_3_16_0_ym19_1_1544561487145_9026">(And do we necessarily should get different DOS for FM/AFM cases for their spin UP/DN cases?<br id="yui_3_16_0_ym19_1_1544561487145_9027" clear="none"></span></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_9028"><span id="yui_3_16_0_ym19_1_1544561487145_9029"><span id="yui_3_16_0_ym19_1_1544561487145_9030"><br id="yui_3_16_0_ym19_1_1544561487145_9031" clear="none"></span></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_9032"><span id="yui_3_16_0_ym19_1_1544561487145_9033"><span id="yui_3_16_0_ym19_1_1544561487145_9034">Thank you</span></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544561487145_9035"><span id="yui_3_16_0_ym19_1_1544561487145_9036"><span id="yui_3_16_0_ym19_1_1544561487145_9037"><br id="yui_3_16_0_ym19_1_1544561487145_9038" clear="none"></span></span></div><span id="yui_3_16_0_ym19_1_1544561487145_9039"><span id="yui_3_16_0_ym19_1_1544561487145_9040">Shayam</span></span></div></body></html>