<p dir="ltr">Ecutwfc is small. Increase it</p>
<div class="gmail_extra"><br><div class="gmail_quote">On May 5, 2017 1:02 PM, "Narendranath Ghosh" <<a href="mailto:ghosh.naren13@gmail.com">ghosh.naren13@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><a name="m_-3394417156946466943_m_2620179733787976983_OLE_LINK1" style="font-size:12.8px"><span style="font-family:"times new roman",serif">Dear all!</span></a><br><div><a name="m_-3394417156946466943_m_2620179733787976983_OLE_LINK1" style="font-size:12.8px"><span style="font-family:"times new roman",serif"><br></span></a></div><div><font face="times new roman, serif">I am currently trying to optimize a Fe-111 surface.But I find very slow convergence even after 229 iteration it didn't get converged.I have changed some parameters like </font><span style="font-family:"times new roman",serif;font-size:12.8px">smearing , </span><span style="font-family:"times new roman",serif;font-size:12.8px">degauss ,</span><font face="times new roman, serif"><span style="color:rgb(0,0,0);font-size:14px">nspin,</span><span style="font-size:12.8px"> </span>K_POINTS</font> <font face="times new roman, serif">but nothing happened. </font></div><div><font face="times new roman, serif"><b>Input</b></font></div><div><font face="times new roman, serif"> &CONTROL</font></div><div><font face="times new roman, serif">  calculation='relax',</font></div><div><font face="times new roman, serif">  outdir='/share_home/hpc/BONS_<wbr>QE/Fe-111/OUTPUT',</font></div><div><font face="times new roman, serif">  prefix='Fe-111',</font></div><div><font face="times new roman, serif">  pseudo_dir='/share_home/hpc/<wbr>BONS_QE/pseudo',</font></div><div><font face="times new roman, serif">  verbosity='low',</font></div><div><font face="times new roman, serif">  nstep=500,</font></div><div><font face="times new roman, serif">/</font></div><div><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif">&SYSTEM</font></div><div><font face="times new roman, serif">  ibrav=0,</font></div><div><font face="times new roman, serif">  celldm(1)=22.9819600668d0,</font></div><div><font face="times new roman, serif">  nat=81,</font></div><div><font face="times new roman, serif">  ntyp=1,</font></div><div><font face="times new roman, serif">  ecutwfc=30.0d0,</font></div><div><font face="times new roman, serif">  input_dft='PBE',</font></div><div><font face="times new roman, serif">  nosym = .true.,</font></div><div><font face="times new roman, serif">  occupations='smearing',</font></div><div><font face="times new roman, serif">  smearing='mv',</font></div><div><font face="times new roman, serif">  degauss=0.005000d0,</font></div><div><font face="times new roman, serif">  starting_magnetization(1)=0.5</font></div><div><font face="times new roman, serif">  </font></div><div><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif">/</font></div><div><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif">&ELECTRONS</font></div><div><font face="times new roman, serif">  mixing_mode='local-TF',</font></div><div><font face="times new roman, serif">  mixing_beta=0.700d0,</font></div><div><font face="times new roman, serif">  electron_maxstep=500,</font></div><div><font face="times new roman, serif">/</font></div><div><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif">&IONS</font></div><div><font face="times new roman, serif">/</font></div><div><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif">ATOMIC_SPECIES</font></div><div><font face="times new roman, serif">  Fe 55.845000d0 Fe.pbe-mt_fhi.UPF</font></div><div><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif">ATOMIC_POSITIONS {alat}</font></div><div><font face="times new roman, serif">Fe       0.166666360   0.096224929   1.432718760</font></div><div><font face="times new roman, serif">Fe       0.499999991   0.096224958   1.432718812</font></div><div><font face="times new roman, serif">Fe       0.833333491   0.096224719   1.432718553</font></div><div>..............................<wbr>..............................<wbr>........</div><div><br></div><div><div>K_POINTS {automatic}</div><div>3 3 1 0 0 0</div><div>CELL_PARAMETERS {alat}</div><div>  1.000000000000d0  0.000000000000d0  0.000000000000d0</div><div>  -0.500000000000d0  0.866025403784d0  0.000000000000d0</div><div>  0.000000000000d0  0.000000000000d0  3.339792528637d0</div></div><div><br></div><div><b><br></b></div><div><b>Output</b></div><div><br></div><div><p class="MsoNormal"><a name="m_-3394417156946466943_OLE_LINK2"></a><a name="m_-3394417156946466943_OLE_LINK1">iteration #227     ecut=   
30.00 Ry     beta=0.70<span></span></a></p>

<p class="MsoNormal">     Davidson diagonalization
with overlap<span></span></p>

<p class="MsoNormal">     ethr =  3.21E-08, 
avg # of iterations =  1.0<span></span></p>

<p class="MsoNormal"><span> </span></p>

<p class="MsoNormal">     total cpu time spent up
to now is   135955.8 secs<span></span></p>

<p class="MsoNormal"><span> </span></p>

<p class="MsoNormal">     total energy              =   -2984.09846782 Ry<span></span></p>

<p class="MsoNormal">     Harris-Foulkes
estimate   =   -2984.09846943 Ry<span></span></p>

<p class="MsoNormal">     estimated scf
accuracy    <       0.00017650 Ry<span></span></p>

<p class="MsoNormal"><span> </span></p>

<p class="MsoNormal">     iteration #228     ecut=   
30.00 Ry     beta=0.70<span></span></p>

<p class="MsoNormal">     Davidson diagonalization
with overlap<span></span></p>

<p class="MsoNormal">     ethr =  2.72E-08, 
avg # of iterations =  1.0<span></span></p>

<p class="MsoNormal"><span> </span></p>

<p class="MsoNormal">     total cpu time spent up
to now is   136477.9 secs<span></span></p>

<p class="MsoNormal"><span> </span></p>

<p class="MsoNormal">     total energy              =   -2984.09846204 Ry<span></span></p>

<p class="MsoNormal">     Harris-Foulkes
estimate   =   -2984.09847440 Ry<span></span></p>

<p class="MsoNormal">     estimated scf
accuracy    <       0.00049769 Ry<span></span></p>

<p class="MsoNormal"><span> </span></p>

<p class="MsoNormal">     iteration #229     ecut=   
30.00 Ry     beta=0.70<span></span></p>

<p class="MsoNormal">     Davidson diagonalization
with overlap<span></span></p>

<p class="MsoNormal">     ethr =  2.72E-08, 
avg # of iterations =  1.0<span></span></p>

<p class="MsoNormal"><span> </span></p>

<p class="MsoNormal">     total cpu time spent up
to now is   137011.1 secs<span></span></p>

<p class="MsoNormal"><span> </span></p>

<p class="MsoNormal">     total energy              =   -2984.09846816 Ry<span></span></p>

<p class="MsoNormal">     Harris-Foulkes
estimate   =   -2984.09847046 Ry<span></span></p>

<p class="MsoNormal">     estimated scf
accuracy    <       0.00020624 Ry</p></div><div><br></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">Any comment to help me getting started is very much appreciated!</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"> </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><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"> </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"> </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"> </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">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><br></div></div>
<br>______________________________<wbr>_________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br></blockquote></div></div>