<div dir="ltr"><font face="arial, helvetica, sans-serif">Thank you Ashkan  and  <span style="font-size:12.8px;white-space:nowrap">A P Seitsonen. it works with high  </span></font><span style="font-size:12.8px">Ecutwfc and very low mixing parameter.</span><div><span style="font-size:12.8px"><br></span></div><div><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-family:"times new roman",serif"><br></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-family:"times new roman",serif"><br></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-family:"times new roman",serif">Best regards,</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><span style="font-family:"times new roman",serif">Naren</span></p><div><span style="font-size:12.8px"><br></span></div><div><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><b><span style="font-family:"times new roman",serif">Dr. Narendra Nath Ghosh</span></b><span style="font-family:"times new roman",serif"></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><b><span style="font-family:"times new roman",serif">Research Associate</span></b><span style="font-family:"times new roman",serif"></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><b><span style="font-family:"times new roman",serif">University of Gour Banga</span></b></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><b><span style="font-family:"times new roman",serif">Department of Chemistry</span></b><span style="font-family:"times new roman",serif"></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><b><span style="font-family:"times new roman",serif">Malda-732102</span></b><span style="font-family:"times new roman",serif"></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><b><span style="font-family:"times new roman",serif">India</span></b><span style="font-family:"times new roman",serif"></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8px;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><b><span style="font-family:"times new roman",serif">Phone: +919126667601</span></b></p></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, May 5, 2017 at 1:14 PM, Ari P Seitsonen <span dir="ltr"><<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Naren,<br>
<br>
  In addition to the (much) too low cut-off energy you wrote that you tried several parametres, but it is difficult to us to guess for what you tried: Clearly now there is no spin polarisation, the mixing parametre is probably much too large, the 'degauss' too small (personally I prefer the Fermi-Dirac broadening), is the system ferromagnetic, why 'nosym = .true.'...? Please try a systematic approach, starting from most "physical" values for the parametres and then try to switch to something simpler, trying to understand for what goes wrong.<br>
<br>
    Greetings,<br>
<br>
       apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<wbr>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<wbr>-=*=-=*=-=*=-=*=-<br>
  Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank">http://www.iki.fi/~apsi/</a><br>
    Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
    Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935<div><div class="h5"><br>
<br>
<br>
On Fri, 5 May 2017, Narendranath Ghosh wrote:<br>
<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear all!<br>
<br>
I am currently trying to optimize a Fe-111 surface.But I find very slow convergence even after 229<br>
iteration it didn't get converged.I have changed some parameters like smearing , degauss<br>
,nspin, K_POINTS but nothing happened. <br>
Input<br>
 &CONTROL<br>
  calculation='relax',<br>
  outdir='/share_home/hpc/BONS_Q<wbr>E/Fe-111/OUTPUT',<br>
  prefix='Fe-111',<br>
  pseudo_dir='/share_home/hpc/BO<wbr>NS_QE/pseudo',<br>
  verbosity='low',<br>
  nstep=500,<br>
/<br>
<br>
&SYSTEM<br>
  ibrav=0,<br>
  celldm(1)=22.9819600668d0,<br>
  nat=81,<br>
  ntyp=1,<br>
  ecutwfc=30.0d0,<br>
  input_dft='PBE',<br>
  nosym = .true.,<br>
  occupations='smearing',<br>
  smearing='mv',<br>
  degauss=0.005000d0,<br>
  starting_magnetization(1)=0.5<br>
  <br>
<br>
/<br>
<br>
&ELECTRONS<br>
  mixing_mode='local-TF',<br>
  mixing_beta=0.700d0,<br>
  electron_maxstep=500,<br>
/<br>
<br>
&IONS<br>
/<br>
<br>
ATOMIC_SPECIES<br>
  Fe 55.845000d0 Fe.pbe-mt_fhi.UPF<br>
<br>
ATOMIC_POSITIONS {alat}<br>
Fe       0.166666360   0.096224929   1.432718760<br>
Fe       0.499999991   0.096224958   1.432718812<br>
Fe       0.833333491   0.096224719   1.432718553<br>
..............................<wbr>..............................<wbr>........<br>
<br>
K_POINTS {automatic}<br>
3 3 1 0 0 0<br>
CELL_PARAMETERS {alat}<br>
  1.000000000000d0  0.000000000000d0  0.000000000000d0<br>
  -0.500000000000d0  0.866025403784d0  0.000000000000d0<br>
  0.000000000000d0  0.000000000000d0  3.339792528637d0<br>
<br>
<br></div></div>
...<span class=""><br>
 <br>
<br>
Any comment to help me getting started is very much appreciated!<br>
<br>
 <br>
<br>
Best regards,<br>
<br>
Naren<br>
<br>
 <br>
<br>
 <br>
<br>
Dr. Narendra Nath Ghosh<br>
Research Associate<br>
University of Gour Banga<br>
Department of Chemistry<br>
Malda-732102<br>
India<br>
Phone: +919126667601<br>
</span></blockquote>
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