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<p style="margin-top:0; margin-bottom:0">Sorry, I thought that you had only two U atoms and the system I found had 16 formula units.<br>
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<p style="margin-top:0; margin-bottom:0">In this case, U3O8 with 1 formula unit in the cell, then you have a magnetic compound and you should get a different DOS for UP and for DN
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<p style="margin-top:0; margin-bottom:0">Now, if you put the system in antiferromagnetic order then you would get the same UP and DN DOS</p>
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<div id="x_yui_3_16_0_ym19_1_1544561487145_8958"><span id="x_yui_3_16_0_ym19_1_1544561487145_8959">Dear all</span></div>
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<div dir="ltr" id="x_yui_3_16_0_ym19_1_1544561487145_9072"><span id="x_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>
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<div dir="ltr"><span id="x_yui_3_16_0_ym19_1_1544561487145_8961">............................................................<br id="x_yui_3_16_0_ym19_1_1544561487145_8962" clear="none">
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<div id="x_yui_3_16_0_ym19_1_1544561487145_8963"><span id="x_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="x_yui_3_16_0_ym19_1_1544561487145_8965" clear="none">
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<div dir="ltr" id="x_yui_3_16_0_ym19_1_1544561487145_8969"><span id="x_yui_3_16_0_ym19_1_1544561487145_8970">case.indmc</span></div>
<div dir="ltr" id="x_yui_3_16_0_ym19_1_1544561487145_8971"><span id="x_yui_3_16_0_ym19_1_1544561487145_8972"> -12.0000 Emin cutoff energy<br id="x_yui_3_16_0_ym19_1_1544561487145_8973" clear="none">
2 number of atoms for which density matrix is calculated<br id="x_yui_3_16_0_ym19_1_1544561487145_8974" clear="none">
1 1 3 index of 1st atom, number of L, L1<br id="x_yui_3_16_0_ym19_1_1544561487145_8975" clear="none">
2 1 3 index of 1st atom, number of L, L1<br id="x_yui_3_16_0_ym19_1_1544561487145_8976" clear="none">
0 0 krad, kls<br id="x_yui_3_16_0_ym19_1_1544561487145_8977" clear="none">
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<div dir="ltr" id="x_yui_3_16_0_ym19_1_1544561487145_8984"><span id="x_yui_3_16_0_ym19_1_1544561487145_8985">case.inorb<br id="x_yui_3_16_0_ym19_1_1544561487145_8986" clear="none">
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<div dir="ltr" id="x_yui_3_16_0_ym19_1_1544561487145_8987"><span id="x_yui_3_16_0_ym19_1_1544561487145_8988"> 1 2 0 nmod, natorb, ipr<br id="x_yui_3_16_0_ym19_1_1544561487145_8989" clear="none">
PRATT 1.0 BROYD/PRATT, mixing<br id="x_yui_3_16_0_ym19_1_1544561487145_8990" clear="none">
1 1 3 iatom nlorb, lorb<br id="x_yui_3_16_0_ym19_1_1544561487145_8991" clear="none">
2 1 3 iatom nlorb, lorb<br id="x_yui_3_16_0_ym19_1_1544561487145_8992" clear="none">
1 nsic 0..AMF, 1..SIC, 2..HFM<br id="x_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="x_yui_3_16_0_ym19_1_1544561487145_8994" clear="none">
0.3307 0.00 U J<br id="x_yui_3_16_0_ym19_1_1544561487145_8995" clear="none">
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<div dir="ltr" id="x_yui_3_16_0_ym19_1_1544561487145_9005"><span id="x_yui_3_16_0_ym19_1_1544561487145_9006">I am having a followup question for your comments.</span></div>
<div dir="ltr" id="x_yui_3_16_0_ym19_1_1544561487145_9007"><span id="x_yui_3_16_0_ym19_1_1544561487145_9008">1. Can I conclude FM for my system?
<br id="x_yui_3_16_0_ym19_1_1544561487145_9009" clear="none">
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<div dir="ltr" id="x_yui_3_16_0_ym19_1_1544561487145_9010"><span id="x_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="x_yui_3_16_0_ym19_1_1544561487145_9012"><span id="x_yui_3_16_0_ym19_1_1544561487145_9013">0.71935. These two uranium has parallel magnetism.</span></span></div>
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<div dir="ltr" id="x_yui_3_16_0_ym19_1_1544561487145_9018"><span id="x_yui_3_16_0_ym19_1_1544561487145_9019"><span id="x_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="x_yui_3_16_0_ym19_1_1544561487145_9021"><span id="x_yui_3_16_0_ym19_1_1544561487145_9022"><span id="x_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="x_yui_3_16_0_ym19_1_1544561487145_9024"><span id="x_yui_3_16_0_ym19_1_1544561487145_9025"><span id="x_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="x_yui_3_16_0_ym19_1_1544561487145_9027" clear="none">
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<div dir="ltr" id="x_yui_3_16_0_ym19_1_1544561487145_9032"><span id="x_yui_3_16_0_ym19_1_1544561487145_9033"><span id="x_yui_3_16_0_ym19_1_1544561487145_9034">Thank you</span></span></div>
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<span id="x_yui_3_16_0_ym19_1_1544561487145_9039"><span id="x_yui_3_16_0_ym19_1_1544561487145_9040">Shayam</span></span></div>
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