<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:12pt"><span style="" lang="EN-US">Dear all,</span><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt;"><div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"><div id="yiv1013142926"><div><div style="color:#000;background-color:#fff;font-family:arial, helvetica, sans-serif;font-size:12pt;">
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">I am trying
to run an optimization of one crystal system using the keyword ‘wc-relax’. </span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US"> </span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">I used the
following values as convergence parameters:</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US"> </span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US"><span style=""> </span><span style=""> </span>forc_conv_thr
= 3.D-2</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US"><span style=""> </span>etot_conv_thr=5.0D-1</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US"> </span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">I have put
very “high” values in order to be sure that the calculations finish in a few
iterations. But, as you can see in the output attached, the QE continues making
iterations although the conditions of convergence are clearly fulfilled.</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">For example
seeing the total energy in first iterations:</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US"> </span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">!<span style=""> </span>total energy<span style=""> </span>=<span style=""> </span>-1159.31135867 Ry</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">!<span style=""> </span>total energy<span style=""> </span>=<span style=""> </span>-1158.59596269 Ry</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">!<span style=""> </span>total energy<span style=""> </span>=<span style=""> </span>-1160.05552255 Ry</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">!<span style=""> </span>total energy<span style=""> </span>=<span style="">
</span><span style=""> </span>-1159.98617122 Ry</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">!<span style=""> </span>total energy<span style=""> </span>=<span style=""> </span>-1160.17541568 Ry</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">!<span style=""> </span>total energy<span style=""> </span>=<span style=""> </span>-1160.14018816 Ry</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">!<span style=""> </span>total energy<span style=""> </span>=<span style=""> </span>-1160.22211554 Ry</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">!<span style=""> </span>total energy<span style=""> </span>=<span style=""> </span>-1160.22852050 Ry</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">!<span style=""> </span>total energy<span style=""> </span><span style=""> </span>=<span style="">
</span>-1160.23360361 Ry</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">!<span style=""> </span>total energy<span style=""> </span>=<span style=""> </span>-1160.23596633 Ry</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US"> </span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">The parameter
of convergence etot_conv_thr has been fulfilled since the 7th or the 8th
iteration. The same has happened with the force an forc_conv_thr</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US"><span style=""> </span></span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">I don’t
know why this happens. Perhaps I have misunderstood the manual of QE.</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US"> </span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">I have
attached the entire input and output</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US"> </span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">Any help
would be appreciated.<span style=""> </span>Thank in advance</span></div>
<div class="yiv1013142926MsoNormal"><span style="" lang="EN-US">Gabriel Pagola<span style=""> </span></span></div>
<span style="font-size:12.0pt;
" lang="EN-US"><span style=""><br></span></span><div>Physics Department<br>FCE. y N, Universidad de Buenos Aires<br>(1428)Ciudad Universitaria-Pab. I<br></div></div></div></div><br><br> </div> </div> </div></body></html>