<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none"><!-- p { margin-top: 0px; margin-bottom: 0px; }--></style>
</head>
<body dir="ltr">
<div id="OWAFontStyleDivID" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p>Hello all,<br>
</p>
<p><br>
</p>
<p>I am trying to calculate the total magnetization and the magnetic moments per atom of iron neodymium boron (NdFeB). The unit cell contains 68 atoms. I first checked convergence with respect to the energy cutoff (to within 1mRy/atom), the k-points, and the
number of bands used. The PBE Generalized Gradient exchange correlation functional was used in a spin-polarized calculation. Two separate calculations were performed. In the first calculation no Hubbard U was used and in the second calculation, Hubbard U values
were used for both the Nd and Fe atoms to account for the repulsion between localized electrons. I have attached my input file below for the latter case. It is interesting that when I use the Hubbard U, I obtain the "correct" total magnetization which agrees
with the literature but the magnetic moments are totally wrong. What is specifically alarming is that the Nd and Fe magnet moment are oriented antiparallel in the Hubbard U calculation (and this is wrong). Without using the Hubbard U, the magnetic moments
are parallel to each other but the total magnetization and the individual magnetic moments are still off. Any help with this issue would be greatly appreciated.<br>
</p>
<p><br>
</p>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">&control</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black"> calculation='scf'</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black"> restart_mode='from_scratch',</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black"> wf_collect=.TRUE.,</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black"> prefix='NdFeB',</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black"> pseudo_dir = '/usr/local/espresso/espresso-5.0.3/pseudo/',</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black"> outdir = '/fs/lustre/osu7834/NdFeB/'</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">/</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">&system</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black"> ibrav=0, nat=68, ntyp=3,</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black"> nspin=2, starting_magnetization(1)=0.6, starting_magnetization(2)=0.6, starting_magnetization(3)=0.6,</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black"> ecutwfc = 260.0</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black"> occupations='smearing', smearing='mv', degauss=0.002</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black"> lda_plus_u=.true.</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black"> Hubbard_U(1)=6.0, Hubbard_U(2)=2.9</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">/</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">&electrons</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black"> conv_thr=1.0e-6</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black"> mixing_beta=0.02</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black"> mixing_mode = 'local-TF'</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">/</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">CELL_PARAMETERS {angstrom}</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">8.8 0.0 0.0</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">0.0 12.19 0.0</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">0.0 0.0 8.8</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">ATOMIC_SPECIES</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Nd 144.24 Nd.pbe-mt_fhi.UPF</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 55.845 Fe.pbe-mt_fhi.UPF </font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">B 10.811 B.pbe-mt_fhi.UPF </font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">ATOMIC_POSITIONS {angstrom}</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">B 5.54400 0.00000 3.25600</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">B 3.25600 0.00000 5.54400</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">B 7.65600 6.09500 7.65600</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">B 1.14400 6.09500 1.14400</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 4.40000 0.00000 0.00000</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 4.40000 6.09500 0.00000</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 0.00000 6.09500 4.40000</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 0.00000 0.00000 4.40000</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 4.40000 1.37747 4.40000</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 0.00000 7.47247 0.00000</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 0.00000 4.71753 0.00000</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 4.40000 10.81253 4.40000</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 0.85360 2.49895 0.85360</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 7.94640 2.49895 7.94640</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 5.25360 8.59395 3.54640</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 3.54640 8.59395 5.25360</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 5.25360 3.59605 3.54640</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 3.54640 3.59605 5.25360</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 0.85360 9.69105 0.85360</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 7.94640 9.69105 7.94640</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 2.79840 3.01093 2.79840</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 6.00160 3.01093 6.00160</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 7.19840 9.10593 1.60160</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 1.60160 9.10593 7.19840</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 7.19840 3.08407 1.60160</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 1.60160 3.08407 7.19840</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 2.79840 9.17907 2.79840</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 6.00160 9.17907 6.00160</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 4.99840 1.56032 1.97120</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 3.80160 1.56032 6.82880</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 6.37120 7.65532 8.20160</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 2.42880 7.65532 0.59840</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 0.59840 4.53468 2.42880</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 8.20160 4.53468 6.37120</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 1.97120 10.62968 4.99840</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 6.82880 1.56032 3.80160</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 3.80160 10.62968 6.82880</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 4.99840 10.62968 1.97120</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 2.42880 4.53468 0.59840</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 6.37120 4.53468 8.20160</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 8.20160 7.65532 6.37120</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 0.59840 7.65532 2.42880</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 6.82880 10.62968 3.80160</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 1.97120 1.56032 4.99840</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 3.15920 2.14544 0.34320</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 5.64080 2.14544 8.45680</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 4.74320 8.24044 1.24080</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 4.05680 8.24044 7.55920</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 7.55920 3.94956 4.05680</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 1.24080 3.94956 4.74320</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 0.34320 10.04456 3.15920</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 8.45680 2.14544 5.64080</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 5.64080 10.04456 8.45680</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 3.15920 10.04456 0.34320</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 4.05680 3.94956 7.55920</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 4.74320 3.94956 1.24080</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 1.24080 8.24044 4.74320</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 7.55920 8.24044 4.05680</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 8.45680 10.04456 5.64080</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Fe 0.34320 2.14544 3.15920</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Nd 2.34080 0.00000 2.34080</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Nd 6.45920 0.00000 6.45920</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Nd 6.74080 6.09500 2.05920</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Nd 2.05920 6.09500 6.74080</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Nd 7.56800 0.00000 1.23200</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Nd 1.23200 0.00000 7.56800</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Nd 5.63200 6.09500 5.63200</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">Nd 3.16800 6.09500 3.16800</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"> </span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">K_POINTS {automatic}</font></span></font></pre>
<pre style="color: rgb(40, 40, 40); font-size: 15px; margin-top: 0px; margin-bottom: 0px; background-color: white;"><font face="Courier New" size="2"><span style="font-size: 10pt;"><font color="black">4 4 4 0 0 0</font></span></font></pre>
<p><br>
</p>
<div>
<p><br>
</p>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<div>
<div>
<div>
<div>
<div>
<div>
<p><font size="3" color="#0000ff">Adib Samin</font></p>
<p>Graduate Fellow<br>
</p>
<p>The Department of Mechanical and Aerospace Engineering<br>
</p>
<p><font>The Ohio State University </font></p>
<p style="font-size:13px; font-family:Tahoma"> </p>
<p style="font-size:13px; font-family:Tahoma"> </p>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</body>
</html>