<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 > ferh_nm.scf.in << EOF<br> &control<br> prefix='FeRh_nm',<br> pseudo_dir = '$pseudo_dir/',<br> outdir='$outdir/'<br> !verbosity = 'high',<br> /<br> &system <br> ibrav= 3, <br> celldm(1) =$alat,<br> nat= 2,<br> ntyp= 2,<br> ecutwfc =30,<br> nbnd = 16,<br> occupations='smearing',<br> smearing='gaussian',<br> degauss=0.02, <br>
/<br> &electrons<br>mixing_mode = 'plain' ,<br>mixing_beta = 0.4,<br>diagonalization = 'david' ,<br>conv_thr = 1.0d-7, <br>electron_maxstep=1000,<br> /<br>ATOMIC_SPECIES<br> Fe 55.85 Fe.pz-nd-rrkjus.UPF<br> Rh 102.91 Rh.pz-rrkjus.UPF<br>ATOMIC_POSITIONS {Crystal} <br> Fe 0.00000000 0.00000000 0.00000000<br> Rh 0.50000000 0.50000000 0.50000000 <br>K_POINTS {automatic} <br> 3 3 3 1 1 1<br>EOF <br><br>$espresso_dir/bin/pw.x < ferh_nm.scf.in > 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>