<html><body><div style="color:#000; background-color:#fff; font-family:Courier New, courier, monaco, monospace, sans-serif;font-size:12pt"><div>Dear all</div><div><span id="result_box" class="" lang="en"><span class="hps">I do</span> <span class="hps">a calculation of the</span> <span class="hps">density of states</span> <span class="hps">of</span> <span class="hps">non-magnetic</span> <span class="hps">FeRh</span><span>, looking</span> <span class="hps">in the file</span><span class="">. **</span> <span class="hps">scf.out</span> <span class="hps">I found:</span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Courier New,courier,monaco,monospace,sans-serif; background-color: transparent; font-style: normal;">######################################################</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Courier New,courier,monaco,monospace,sans-serif; background-color: transparent; font-style:
normal;"> the <span style="text-decoration: underline; font-weight: bold;">Fermi energy is 14.7785 ev</span><br><br>! total energy = -99.87320782 Ry<br> Harris-Foulkes estimate = -99.87320783 Ry<br> estimated scf accuracy < 0.00000001 Ry<br><br> The total energy is the sum of the following terms:<br><br> one-electron contribution = 18.88928336 Ry<br> hartree contribution = 10.34598244 Ry<br> xc contribution
= -34.00253239 Ry<br> ewald contribution = -95.10594122 Ry<br> smearing contrib. (-TS) = 0.00000000 Ry<br><br> total magnetization = -0.00 Bohr mag/cell<br> absolute magnetization = 0.00 Bohr mag/cell<br><span id="result_box" class="" lang="en"><span class="hps"></span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Courier New,courier,monaco,monospace,sans-serif; background-color: transparent; font-style: normal;">######################################################</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Courier New,courier,monaco,monospace,sans-serif; background-color:
transparent; font-style: normal;"><span id="result_box" class="" lang="en"><span class="hps">what</span> <span class="hps">different</span> <span class="hps">to</span> <span class="hps">that found in</span> <span class="hps">representative</span> <span class="hps">density</span> <span class="hps">(see</span> <span class="hps">attachment file)</span></span><br><span id="result_box" class="" lang="en"><span class="hps"></span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Courier New,courier,monaco,monospace,sans-serif; background-color: transparent; font-style: normal;"><span id="result_box" class="" lang="en"><span class="hps"><br></span></span></div><div style="color: rgb(0, 0, 0); font-size: 18px; font-family: Courier New,courier,monaco,monospace,sans-serif; background-color: transparent; font-style: normal;">thinks<br></div><pre>-------------------------------------------------<br>Sakhraoui Taoufik<br>Ph.D student
<br>Faculty of Sciences of Monastir<br>Department of Physics<br>L.M.C.N<br>Monastir, Tunisia<br>-------------------------------------------------</pre></div></body></html>