<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear Taoufek,</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>Try and view your structure with xcrysden with this input file. you will notice that the structure is not perfect enough. Thereafter, set your ibrav=1 and view again. With this, you will noticed that the actual structure you are expected to used is what you will see. <br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,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: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>Hope this
help.<br></span></div><div> </div><div>---------------------------------------------------------------------------------------------------<br>Adetunji Bamidele Ibrahim(PhD Student)<br>Department of physics,University of Agriculture,<br>Abeokuta, Ogun State,Nigeria.<br>---------------------------------------------------------------------------------------------------<br></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Sakhrawi Taoufek <tsakhrawi@yahoo.com><br> <b><span style="font-weight: bold;">To:</span></b> "Pw_forum@pwscf.org" <Pw_forum@pwscf.org> <br> <b><span style="font-weight: bold;">Sent:</span></b> Thursday, September 20, 2012 4:49 PM<br> <b><span style="font-weight:
bold;">Subject:</span></b> [Pw_forum] (no subject)<br> </font> </div> <br>
<div id="yiv1818025819"><div><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="yiv1818025819result_box" class="yiv1818025819" lang="en">the problem is that<span class="yiv1818025819hps"> I always find</span> <span class="yiv1818025819hps">a value that</span> <span class="yiv1818025819hps">doubles the</span> <span class="yiv1818025819hps">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></div></div><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br> </div> </div> </div></body></html>