<div dir="ltr"><a name="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_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_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/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>....................................................................</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="OLE_LINK2"></a><a name="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>