<div dir="ltr"><span style="font-family:arial,sans-serif;font-size:13px;font-weight:bold;white-space:nowrap">Tommaso, in your input file </span>are some miskates, <span style="font-family:Menlo;font-size:11px"> celldm(3) = 5.217 ...??? Â please read la manual of QE, celldm(3) means c/a, i.e. Â 3.588/5.217.</span><div>
<span style="font-family:Menlo;font-size:11px">Why a k-mesh of 4 4 12, maybe you sholud try 12 12 4, !!! or optimize the value of k-points., </span><span style="font-family:Menlo;font-size:11px">ecutwfc = 40 ..?? are you sure..!!??</span></div>
<div><span style="font-family:Menlo;font-size:11px"><br></span></div><div><span style="font-family:Menlo;font-size:11px">Best</span></div><div><span style="font-family:Menlo;font-size:11px"><br></span></div><div><span style="font-family:Menlo;font-size:11px">PhD. Arles V. Gil Rebaza</span></div>
<div><span style="font-family:Menlo;font-size:11px">Instituto de Física de La Plata</span></div><div><span style="font-family:Menlo;font-size:11px">La Plata - Argentina</span></div><div><span style="font-family:Menlo;font-size:11px"><br>
</span></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2014-04-28 13:33 GMT-03:00 Tommaso Francese <span dir="ltr"><<a href="mailto:neutrinofrancese@gmail.com" target="_blank">neutrinofrancese@gmail.com</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Dear all, <div>i’m trying to make a scf calculation for having the DOS of tetragonal zirconia. But it doesn’t reach convergence. Can anyone help me define where i’m making mistakes? </div>
<div>Thanks in advance,</div><div>Tommaso Francese</div><div>Cà Foscari University</div><div><br></div><div><br></div><div>The code is:</div><div><br></div><div><br></div><div><div style="margin:0px;font-size:11px;font-family:Menlo">
&CONTROL</div><div style="margin:0px;font-size:11px;font-family:Menlo">   Â  Â  Â  Â  Â  Â  Â Â calculation = 'scf' ,</div><div style="margin:0px;font-size:11px;font-family:Menlo">  Â  Â  Â  Â  Â  Â  Â Â restart_mode = 'from_scratch' ,</div>
<div style="margin:0px;font-size:11px;font-family:Menlo">  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â Â outdir = '/home/***/QE/espresso-5.0.2/tmp/' ,</div><div style="margin:0px;font-size:11px;font-family:Menlo">  Â  Â  Â  Â  Â  Â  Â  Â Â pseudo_dir = '/home/***/upf_files/' ,</div>
<div style="margin:0px;font-size:11px;font-family:Menlo">  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â Â prefix = 'tetragonal' ,</div><div style="margin:0px;font-size:11px;font-family:Menlo">   Â  Â  Â  Â  Â  Â  Â  Â  Â Â disk_io = 'default' ,</div>
<div style="margin:0px;font-size:11px;font-family:Menlo"> /</div><div style="margin:0px;font-size:11px;font-family:Menlo"> &SYSTEM</div><div style="margin:0px;font-size:11px;font-family:Menlo">   Â  Â  Â  Â  Â  Â  Â  Â  Â  Â Â ibrav = 6,</div>
<div style="margin:0px;font-size:11px;font-family:Menlo">   Â  Â  Â  Â  Â  Â  Â  Â Â celldm(1) = 3.588,</div><div style="margin:0px;font-size:11px;font-family:Menlo">   Â  Â  Â  Â  Â  Â  Â  Â Â celldm(3) = 5.217,</div><div style="margin:0px;font-size:11px;font-family:Menlo">
   Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â Â nat = 24,</div><div style="margin:0px;font-size:11px;font-family:Menlo">  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â Â ntyp = 2,</div><div style="margin:0px;font-size:11px;font-family:Menlo">   Â  Â  Â  Â  Â  Â  Â  Â  Â Â ecutwfc = 40 ,</div>
<div style="margin:0px;font-size:11px;font-family:Menlo">   Â  Â  Â  Â  Â  Â  Â  Â  Â Â ecutrho = 160 ,</div><div style="margin:0px;font-size:11px;font-family:Menlo">  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â Â nbnd = 80,</div><div style="margin:0px;font-size:11px;font-family:Menlo">
   Â  Â  Â  Â  Â  Â  Â  Â Â input_dft = 'B3LYP' ,</div><div style="margin:0px;font-size:11px;font-family:Menlo">   Â  Â  Â  Â  Â  Â  Â Â occupations = 'tetrahedra' ,</div><div style="margin:0px;font-size:11px;font-family:Menlo">
  Â  Â  Â  Â  Â  Â  Â  Â  Â Â smearing = 'marzari-vanderbilt' ,</div><div style="margin:0px;font-size:11px;font-family:Menlo">  Â  Â  Â  Â  Â Â exxdiv_treatment = 'gygi-baldereschi' ,</div><div style="margin:0px;font-size:11px;font-family:Menlo">
  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â Â nqx1 = 4 ,</div><div style="margin:0px;font-size:11px;font-family:Menlo">  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â Â nqx2 = 4 ,</div><div style="margin:0px;font-size:11px;font-family:Menlo">  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â Â nqx3 = 12 ,</div>
<div style="margin:0px;font-size:11px;font-family:Menlo"> /</div><div style="margin:0px;font-size:11px;font-family:Menlo"> &ELECTRONS</div><div style="margin:0px;font-size:11px;font-family:Menlo">  Â  Â  Â  Â  Â  Â  Â  Â  Â Â conv_thr = 1.D-4 ,</div>
<div style="margin:0px;font-size:11px;font-family:Menlo">   Â  Â  Â  Â  Â  Â  Â Â mixing_mode = 'plain' ,</div><div style="margin:0px;font-size:11px;font-family:Menlo">   Â  Â  Â  Â  Â  Â  Â Â mixing_beta = 0.7 ,</div><div style="margin:0px;font-size:11px;font-family:Menlo">
   Â  Â  Â  Â  Â Â diagonalization = 'david' ,</div><div style="margin:0px;font-size:11px;font-family:Menlo">  Â  Â  Â  Â  Â  Â Â diago_full_acc = .true. ,</div><div style="margin:0px;font-size:11px;font-family:Menlo"> /</div>
<div style="margin:0px;font-size:11px;font-family:Menlo">ATOMIC_SPECIES</div><div style="margin:0px;font-size:11px;font-family:Menlo">   Zr   91.22400  Zr.pz-mt_fhi.UPF </div><div style="margin:0px;font-size:11px;font-family:Menlo">
  Â Â O   15.99900  O.pz-mt_fhi.UPF </div><div style="margin:0px;font-size:11px;font-family:Menlo">ATOMIC_POSITIONS alat </div><div style="margin:0px;font-size:11px;font-family:Menlo">   Zr  Â  Â Â 0.750000000  Â Â 0.250000000  Â Â 0.250000000   Â </div>
<div style="margin:0px;font-size:11px;font-family:Menlo">   Zr  Â  Â Â 0.250000000  Â Â 0.750000000  Â Â 0.250000000   Â </div><div style="margin:0px;font-size:11px;font-family:Menlo">   Zr  Â  Â Â 0.250000000  Â Â 0.250000000  Â Â 0.750000000   Â </div>
<div style="margin:0px;font-size:11px;font-family:Menlo">   Zr  Â  Â Â 0.750000000  Â Â 0.750000000  Â Â 0.750000000   Â </div><div style="margin:0px;font-size:11px;font-family:Menlo">   Zr  Â  Â Â 0.750000000  Â Â 0.750000000  Â Â 0.250000000   Â </div>
<div style="margin:0px;font-size:11px;font-family:Menlo">   Zr  Â  Â Â 0.250000000  Â Â 0.250000000  Â Â 0.250000000   Â </div><div style="margin:0px;font-size:11px;font-family:Menlo">   Zr  Â  Â Â 0.250000000  Â Â 0.750000000  Â Â 0.750000000   Â </div>
<div style="margin:0px;font-size:11px;font-family:Menlo">   Zr  Â  Â Â 0.750000000  Â Â 0.250000000  Â Â 0.750000000   Â </div><div style="margin:0px;font-size:11px;font-family:Menlo">  Â Â O  Â  Â Â 0.250000000  Â Â 0.250000000  Â Â 0.060200000   Â </div>
<div style="margin:0px;font-size:11px;font-family:Menlo">  Â Â O  Â  Â Â 0.750000000  Â Â 0.750000000  Â Â 0.060200000   Â </div><div style="margin:0px;font-size:11px;font-family:Menlo">  Â Â O  Â  Â Â 0.250000000  Â Â 0.750000000  Â Â 0.560200000   Â </div>
<div style="margin:0px;font-size:11px;font-family:Menlo">  Â Â O  Â  Â Â 0.750000000  Â Â 0.250000000  Â Â 0.560200000   Â </div><div style="margin:0px;font-size:11px;font-family:Menlo">  Â Â O  Â  Â Â 0.250000000  Â Â 0.750000000  Â Â 0.439800000   Â </div>
<div style="margin:0px;font-size:11px;font-family:Menlo">  Â Â O  Â  Â Â 0.750000000  Â Â 0.250000000  Â Â 0.439800000   Â </div><div style="margin:0px;font-size:11px;font-family:Menlo">  Â Â O  Â  Â Â 0.250000000  Â Â 0.250000000  Â Â 0.939800000   Â </div>
<div style="margin:0px;font-size:11px;font-family:Menlo">  Â Â O  Â  Â Â 0.750000000  Â Â 0.750000000  Â Â 0.939800000   Â </div><div style="margin:0px;font-size:11px;font-family:Menlo">  Â Â O  Â  Â Â 0.250000000  Â Â 0.250000000  Â Â 0.439800000   Â </div>
<div style="margin:0px;font-size:11px;font-family:Menlo">  Â Â O  Â  Â Â 0.750000000  Â Â 0.750000000  Â Â 0.439800000   Â </div><div style="margin:0px;font-size:11px;font-family:Menlo">  Â Â O  Â  Â Â 0.250000000  Â Â 0.750000000  Â Â 0.939800000   Â </div>
<div style="margin:0px;font-size:11px;font-family:Menlo">  Â Â O  Â  Â Â 0.750000000  Â Â 0.250000000  Â Â 0.939800000   Â </div><div style="margin:0px;font-size:11px;font-family:Menlo;min-height:13px">  Â  O  Â  Â  0.250000000  Â  0.750000000  Â  0.060200000 Â  Â </div>
<div style="margin:0px;font-size:11px;font-family:Menlo">  Â Â O  Â  Â Â 0.750000000  Â Â 0.250000000  Â Â 0.060200000   Â </div><div style="margin:0px;font-size:11px;font-family:Menlo">  Â Â O  Â  Â Â 0.250000000  Â Â 0.250000000  Â Â 0.560200000   Â </div>
<div style="margin:0px;font-size:11px;font-family:Menlo">  Â Â O  Â  Â Â 0.750000000  Â Â 0.750000000  Â Â 0.560200000   Â </div><div style="margin:0px;font-size:11px;font-family:Menlo">K_POINTS automatic </div><div style="margin:0px;font-size:11px;font-family:Menlo">
  4 4 12   1 1 1 </div></div><div><br></div><div><br></div></div><br>_______________________________________________<br>
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