<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:12pt"><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">i'am trying to estimate celldm(1) for the compound FeRh, <span id="yiv779354041result_box" class="yiv779354041" lang="en">the problem is that<span class="yiv779354041hps"> I always find</span> <span class="yiv779354041hps">a value that</span> <span class="yiv779354041hps">doubles the</span> <span class="yiv779354041hps">expected value</span></span><br><br>------------------------------------------------------------------------<br># self-consistent calculation<br>cat > ferh_fm.scf.in << EOF<br> &control<br> prefix='FeRh_fm',<br>
pseudo_dir = '$pseudo_dir/',<br> outdir='$outdir/'<br> /<br> &system<br> ibrav= 3,<br> celldm(1) =$alat,<br> nat= 2,<br> ntyp= 2,<br> ecutwfc = 30,<br> nbnd = 16,<br> occupations='smearing',<br> smearing='mv',<br> degauss=0.022,<br> /<br> &electrons<br>mixing_mode = 'plain' ,<br>mixing_beta = 0.4,<br>diagonalization = 'david' ,<br>conv_thr = 1.0e-7,<br>electron_maxstep=1000,<br> /<br>ATOMIC_SPECIES<br> Fe 55.85 Fe.pz-nd-rrkjus.UPF<br> Rh 102.91 Rh.pz-rrkjus.UPF<br>ATOMIC_POSITIONS {crystal}<br> Fe 0.00000000 0.00000000 0.00000000<br> Rh 0.50000000 0.50000000 0.50000000<br>K_POINTS
{automatic}<br> 12 12 12 1 1 1<br>EOF<br><br>$espresso_dir/bin/pw.x < ferh_fm.scf.in > ferh_fm.scf.out<br><br>grep -e 'lattice parameter' -e ! ferh_fm.scf.out | \<br> awk '/lattice/{alat=$(NF-1)}/!/{print alat, $(NF-1)}' >> ferh_fm.etot_vs_alat<br><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;">------------------------------------------------</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><span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><span>Sakhraoui Taoufik</span></div>Unité de Recherche Physique des Solides<br>Département de Physique, Faculté des Science de
Monastir,<br>Avenue de l'Environnement 5019, Monastir
Tunisie.</div></body></html>