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<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:black">Dear Users of Wien2K</span><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">
<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:black">I am doing spin polarized calculation of h-YbFeO3 with Fe ions as antiferromagnetic. I used LDA+U on both Fe and Yb to open the band gap, even with
U =7 ev, the band gap is very narrow and MMT becomes as large as 2 (no matter if two Yb ions are AFM or FM). As I read in mailing list, I may force Yb 4f orbitals to be core state</span><span lang="en-CH" style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">
to resolve large magnetic moments</span><span style="font-size:12.0pt;color:black">.
<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:black">To do so I assume I have to modify
<b><i>case.in1c</i></b> (or case.in1_st in w2web?). The line: <u>3 0.30 0.0010 CONT 1</u> should be modified
</span><span lang="en-CH" style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">e.g.
</span><span style="font-size:12.0pt;color:black">as <u>3 </u></span><u><span style="font-size:12.0pt;color:#ED5C57;border:none windowtext 1.0pt;padding:0cm">-3.00 </span></u><u><span style="font-size:12.0pt;color:#C82613;border:none windowtext 1.0pt;padding:0cm">0.0000 </span></u><u><span style="font-size:12.0pt;color:black">CONT
1</span></u><span style="font-size:12.0pt;color:black">. I got the value (-3) from mailing list, but in my case, the threshold between core and valance states in Yb is -4.5 ev as we see during initialization in the following. I do not know how to come up with
proper value to force Yb 4f to become Core state? and then shall I do LDA+U only for Fe or for both Fe</span><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">
</span><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">(3d)</span><span style="font-size:12.0pt;color:black"> and Yb (4f)?<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:black">Thank you very much.<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:black;border:none windowtext 1.0pt;padding:0cm">Ali Baghi zadeh</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><i><span style="font-size:12.0pt;color:red">Program input is: "13 -7.0 "</span></i><span style="font-size:12.0pt;color:red"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><i><span style="font-size:12.0pt;color:red">Atomic configuration for atom: Yb1 Z= 70.00 </span></i><span style="font-size:12.0pt;color:red"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><i><span style="font-size:12.0pt;color:black"> .</span></i><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:black"> .<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:black"> .<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:#570606;border:none windowtext 1.0pt;padding:0cm"> 4D* -14.018197 -13.950573 2.00 2.00 1.0000 T</span><span style="font-size:12.0pt;color:black;border:none windowtext 1.0pt;padding:0cm"><br>
</span><span style="font-size:12.0pt;color:#570606;border:none windowtext 1.0pt;padding:0cm"> 4D -13.341524 -13.274425 3.00 3.00 1.0000 T</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:#0C64C0;border:none windowtext 1.0pt;padding:0cm"> 5S -4.359687 -4.309111 1.00 1.00 0.9745 F</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:#0C64C0;border:none windowtext 1.0pt;padding:0cm"> 5P* -2.627456 -2.577135 1.00 1.00 0.9328 F</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:#0C64C0;border:none windowtext 1.0pt;padding:0cm"> 5P -2.153318 -2.103138 2.00 2.00 0.8939 F</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:#0C64C0;border:none windowtext 1.0pt;padding:0cm"> 4F* -0.774283 -0.709142 3.00 3.00 0.9875 F</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:#0C64C0;border:none windowtext 1.0pt;padding:0cm"> 4F -0.671996 -0.607142 4.00 3.00 0.9853 F</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:#0C64C0;border:none windowtext 1.0pt;padding:0cm"> 5D* -0.162143 -0.120441 1.00 0.00 0.3841 F</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal" style="background:white;vertical-align:baseline"><span style="font-size:12.0pt;color:#0C64C0;border:none windowtext 1.0pt;padding:0cm"> 6S -0.346341 -0.313221 1.00 1.00 0.0802 F</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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