<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:12pt"><div>Dear pwsf users,</div><div class="msg-body inner  undoreset" role="main" aria-label="Corps du message" style=""><div id="yiv2043454617"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: garamond,new york,times,serif; font-size: 12pt;"><span id="yiv2043454617result_box" class="yiv2043454617" lang="en"><span class="yiv2043454617hps">I</span> <span class="yiv2043454617hps">made</span> <span class="yiv2043454617hps">​​a</span></span><span id="yiv2043454617result_box" class="yiv2043454617" lang="en"><span class="yiv2043454617hps"></span> <span class="yiv2043454617hps">pw.x</span></span><span id="yiv2043454617result_box" class="yiv2043454617" lang="en"><span class="yiv2043454617hps"> calculation</span> <span class="yiv2043454617hps">for the compound</span><span class="yiv2043454617hps"></span>
 <span class="yiv2043454617hps">FeRh</span> <span class="yiv2043454617hps">to estimate</span> <span class="yiv2043454617hps">the value of celldm(1)</span>, the problem is that<span class="yiv2043454617hps"> I always find</span> <span class="yiv2043454617hps">a value that</span> <span class="yiv2043454617hps">doubles the</span> <span class="yiv2043454617hps">expected value</span><br> <span class="yiv2043454617hps">Do you have any</span> <span class="yiv2043454617hps">idea what to do</span><br> <span class="yiv2043454617hps">thank you</span></span></div></div></div>     </div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">My input
 :<br></div>-----------------------------------------------------------------------------------<br><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">for alat in 8.0 8.2 8.4 8.6 8.8 9.0 9.2 9.4 9.6 ;do<br><br># self-consistent calculation<br>cat &gt; ferh_nm.scf.in &lt;&lt; EOF<br>&nbsp;&amp;control<br>&nbsp;&nbsp;&nbsp; prefix='FeRh_nm',<br>&nbsp;&nbsp;&nbsp; pseudo_dir = '$pseudo_dir/',<br>&nbsp;&nbsp;&nbsp; outdir='$outdir/'<br>&nbsp;&nbsp;&nbsp; !verbosity = 'high',<br>&nbsp;/<br>&nbsp;&amp;system&nbsp;&nbsp;&nbsp; <br>&nbsp;&nbsp;&nbsp; ibrav= 3, <br>&nbsp;&nbsp;&nbsp; celldm(1) =$alat,<br>&nbsp;&nbsp;&nbsp; nat=&nbsp; 2,<br>&nbsp;&nbsp;&nbsp; ntyp= 2,<br>&nbsp;&nbsp;&nbsp; ecutwfc =30,<br>&nbsp;&nbsp;&nbsp; nbnd = 16,<br>&nbsp;&nbsp;&nbsp; occupations='smearing',<br>&nbsp;&nbsp;&nbsp; smearing='gaussian',<br>&nbsp;&nbsp;&nbsp; degauss=0.02, <br>&nbsp;
 /<br>&nbsp; &amp;electrons<br>mixing_mode = 'plain' ,<br>mixing_beta = 0.4,<br>diagonalization = 'david' ,<br>conv_thr = 1.0d-7, <br>electron_maxstep=1000,<br>&nbsp;/<br>ATOMIC_SPECIES<br>&nbsp;Fe 55.85&nbsp;&nbsp;&nbsp; Fe.pz-nd-rrkjus.UPF<br>&nbsp;Rh 102.91&nbsp;&nbsp; Rh.pz-rrkjus.UPF<br>ATOMIC_POSITIONS {Crystal} <br>&nbsp;&nbsp; Fe&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.00000000&nbsp; 0.00000000&nbsp; 0.00000000<br>&nbsp;&nbsp; Rh&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.50000000&nbsp; 0.50000000&nbsp; 0.50000000 <br>K_POINTS {automatic} <br>&nbsp;&nbsp; 3 3 3 1 1 1<br>EOF <br><br>$espresso_dir/bin/pw.x &lt; ferh_nm.scf.in &gt; ferh_nm.scf.out<br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">-----------------------------------------------------------------------------------------<br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
 garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">Sakhraoui Taoufik</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">depatement de physique, faculté des sciences de Monastir</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">Monastir, Tunisie</div></div></body></html>