<html><body><div style="color:#000; background-color:#fff; font-family:Helvetica Neue-Light, Helvetica Neue Light, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px"><div id="yui_3_16_0_1_1440054412385_4807"><span id="yui_3_16_0_1_1440054412385_5092">Thank you, Paolo! <br></span></div><div id="yui_3_16_0_1_1440054412385_4887"><span id="yui_3_16_0_1_1440054412385_4886"><br></span></div><div id="yui_3_16_0_1_1440054412385_4974"><span id="yui_3_16_0_1_1440054412385_4886">I am trying these things right now. Lets see how this will work out!</span></div><div dir="ltr" id="yui_3_16_0_1_1440054412385_4843"><span id="yui_3_16_0_1_1440054412385_4911"><br></span></div><div id="yui_3_16_0_1_1440054412385_4969" dir="ltr"><span id="yui_3_16_0_1_1440054412385_4911">At the same time, I decided to use PBEsol downloaded from <a id="yui_3_16_0_1_1440054412385_4909" href="http://theossrv1.epfl.ch/Main/Pseudopotentials">http://theossrv1.epfl.ch/Main/Pseudopotentials</a></span></div><div dir="ltr" id="yui_3_16_0_1_1440054412385_4968">Is there a reason why PBEsol for Ga and As are available <a id="yui_3_16_0_1_1440054412385_5025" href="http://www.quantum-espresso.org/pseudopotentials/">http://www.quantum-espresso.org/pseudopotentials/</a> but not for Mn?<br></div><div id="yui_3_16_0_1_1440054412385_4944"><br></div><div id="yui_3_16_0_1_1440054412385_4997">Best regards,</div><div id="yui_3_16_0_1_1440054412385_4945">Yevgen.<br></div><div id="yui_3_16_0_1_1440054412385_4942"><br></div><div id="yui_3_16_0_1_1440054412385_5100"><br></div><div id="yui_3_16_0_1_1440054412385_4943"><br> </div><div id="yui_3_16_0_1_1440054412385_4806" style="font-family: Helvetica Neue-Light, Helvetica Neue Light, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div id="yui_3_16_0_1_1440054412385_4805" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div id="yui_3_16_0_1_1440054412385_4888" class="y_msg_container"> <hr size="1"><div id="yui_3_16_0_1_1440054412385_5209"> <font id="yui_3_16_0_1_1440054412385_4803" face="Arial" size="2"> <b><span style="font-weight:bold;">From:</span></b> Paolo Giannozzi <p.giannozzi@gmail.com></font></div><div id="yui_3_16_0_1_1440054412385_5208"><font id="yui_3_16_0_1_1440054412385_4803" face="Arial" size="2"><b><span style="font-weight: bold;">Sent:</span></b> Saturday, 15 August 2015, 10:21</font></div><font id="yui_3_16_0_1_1440054412385_4803" face="Arial" size="2"><b><span style="font-weight: bold;"></span></b></font><br><div id="yiv1854802150"><div id="yui_3_16_0_1_1440054412385_4891"><div id="yui_3_16_0_1_1440054412385_4890" dir="ltr"><div id="yui_3_16_0_1_1440054412385_4889">Increase smearing: 0.0005 is very small. Don't use diagonalization='cg' unless you have a good reason to.<br clear="none"><br clear="none"></div>Paolo<br clear="none"></div><div id="yui_3_16_0_1_1440054412385_4892" class="yiv1854802150gmail_extra"><div id="yui_3_16_0_1_1440054412385_5207"><br></div><div id="yui_3_16_0_1_1440054412385_5206"><br></div><div id="yui_3_16_0_1_1440054412385_5101" class="yiv1854802150gmail_quote">On Wed, Aug 5, 2015 at 2:42 PM, Yevgen Melikhov <span id="yui_3_16_0_1_1440054412385_5205" dir="ltr"><<a id="yui_3_16_0_1_1440054412385_5204" rel="nofollow" shape="rect" ymailto="mailto:melikhovyy@yahoo.com" target="_blank" href="mailto:melikhovyy@yahoo.com">melikhovyy@yahoo.com</a>></span> wrote:<br clear="none"><blockquote id="yui_3_16_0_1_1440054412385_5106" class="yiv1854802150gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div class="qtdSeparateBR"><br><br></div><div class="yiv1854802150yqt6682701753" id="yiv1854802150yqt92270"><div id="yui_3_16_0_1_1440054412385_5105"><div id="yui_3_16_0_1_1440054412385_5104" style="color:#000;background-color:#fff;font-family:Helvetica Neue-Light, Helvetica Neue Light, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px;"><div>
</div><div id="yui_3_16_0_1_1440054412385_5103"><span id="yui_3_16_0_1_1440054412385_5102" lang="EN-US">Dear all users of QE,</span></div>
<div id="yui_3_16_0_1_1440054412385_5107"><span lang="EN-US"> </span></div>
<div id="yui_3_16_0_1_1440054412385_5109"><span id="yui_3_16_0_1_1440054412385_5108" lang="EN-US">I am trying to relax GaAs doped with a
little bit of Mn and with some point defects and, of course, I have some
problems in doing that.</span></div>
<div id="yui_3_16_0_1_1440054412385_5110"><span lang="EN-US"> </span></div>
<div id="yui_3_16_0_1_1440054412385_5112"><span id="yui_3_16_0_1_1440054412385_5111" lang="EN-US">In order to construct my initial structure
I took cubic cell GaAs with 8 atoms and translated it: (I) 3x2x2 to produce a structure
with 96 atoms and (II) 3x3x3 to produce a structure with 216 atoms. After that
I substitute Ga with Mn (where necessary) and introduce point defects (where
necessary). </span></div>
<div id="yui_3_16_0_1_1440054412385_5113"><span lang="EN-US"> </span></div>
<div id="yui_3_16_0_1_1440054412385_5115"><span id="yui_3_16_0_1_1440054412385_5114" lang="EN-US">The structure with 96 atoms (sometimes 94
or 95 depending on the problem) with GAMMA point relaxes quite well (please see
the attached input file). </span></div>
<div id="yui_3_16_0_1_1440054412385_5210"><span lang="EN-US"> </span></div>
<div><span lang="EN-US">However, I could not relax the structure
with 216 atoms (sometimes 214 or 215) (please see the attached input and output files). </span></div>
<div><span lang="EN-US"> </span></div>
<div><span lang="EN-US">If I choose GAMMA point only (that is, of
course, what I wanted to speed up calculations), the error is:</span></div>
<div><span lang="EN-US">%%%%%%%%%%%%%%%%%%%%%%%</span></div>
<div><span lang="EN-US">Error in routine efermig (1):</span></div>
<div><span lang="EN-US">Internal error, cannot bracket Ef </span></div>
<div><span lang="EN-US">%%%%%%%%%%%%%%%%%%%%%%%</span></div>
<div><span lang="EN-US">which usually happens in the SCF iteration
#2 of the first BFGS cycle.</span></div>
<div id="yui_3_16_0_1_1440054412385_5122"><span id="yui_3_16_0_1_1440054412385_5121" lang="EN-US">After checking the forum and playing with
the parameters I decided to increase the number of k-point. </span></div>
<div><span lang="EN-US"> </span></div>
<div id="yui_3_16_0_1_1440054412385_5183" dir="ltr"><span id="yui_3_16_0_1_1440054412385_5182" lang="EN-US">If I choose more k-points (as in the attached
file), the SCF cannot converge (usually this happens within the second or
sometimes third BFGS cycle) for 70-100 cycles and, due to time limit on the
cluster, the job is not finished. I tried to restart the job but the problem,
in my opinion, is not in having not enough time to finish SCF calculations but rather
in oscillations of the scf accuracy (</span><span id="yui_3_16_0_1_1440054412385_5198" lang="EN-US"><span lang="EN-US">please see the extracted parts of the output file)</span>. The first BFGS cycle usually is converged
within 10-20 SCF cycles.</span></div>
<div><span lang="EN-US"> </span></div>
<div><span lang="EN-US">Is my assumption that I need to <a href="" rel="nofollow" shape="rect" name="14efde3ebf2864f6_conv_thr"></a><a href="" rel="nofollow" shape="rect" name="14efde3ebf2864f6_idp269376"></a><span>change
conv_thr</span> to lager values correct: the number of atoms doubled (96 vs
216), so is the energy (-10300 Ry vs -23000 Ry), and therefore, at least I need
to double the conv_thr (currently it is at its default value 1.0D-6)? For such
a big system may I even increase it further 1.0D-4?</span></div>
<div><span lang="EN-US"> </span></div>
<div><span lang="EN-US">Thank you in advance for any
hints/comments!</span></div>
<div><span lang="EN-US"> </span></div>
<div id="yui_3_16_0_1_1440054412385_5123"><span lang="EN-US">Yevgen Melikhov</span></div>
<div id="yui_3_16_0_1_1440054412385_5124"><span lang="EN-US"> </span></div>
<div id="yui_3_16_0_1_1440054412385_5162"><span lang="EN-US">Lab of X-ray and Electron Microscopy
Research</span></div>
<div id="yui_3_16_0_1_1440054412385_5161"><span lang="EN-US">Institute of Physics, PAS</span></div>
<div id="yui_3_16_0_1_1440054412385_5160"><span lang="EN-US">Warsaw, Poland</span><br></div></div></div></div></blockquote></div></div></div></div></div> </div> </div> </div></body></html>