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</div><div id="yui_3_16_0_1_1438778600497_3486" class=""><span id="yui_3_16_0_1_1438778600497_3485" class="" lang="EN-US">Dear all users of QE,</span></div>
<div id="yui_3_16_0_1_1438778600497_3459" class=""><span class="" lang="EN-US"> </span></div>
<div id="yui_3_16_0_1_1438778600497_3460" class=""><span id="yui_3_16_0_1_1438778600497_3461" class="" 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_1438778600497_3462" class=""><span class="" lang="EN-US"> </span></div>
<div id="yui_3_16_0_1_1438778600497_3464" class=""><span id="yui_3_16_0_1_1438778600497_3463" class="" 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_1438778600497_3465" class=""><span class="" lang="EN-US"> </span></div>
<div id="yui_3_16_0_1_1438778600497_3467" class=""><span id="yui_3_16_0_1_1438778600497_3466" class="" 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_1438778600497_3468" class=""><span class="" lang="EN-US"> </span></div>
<div id="yui_3_16_0_1_1438778600497_3470" class=""><span id="yui_3_16_0_1_1438778600497_3469" class="" 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 id="yui_3_16_0_1_1438778600497_3471" class=""><span class="" lang="EN-US"> </span></div>
<div id="yui_3_16_0_1_1438778600497_3484" class=""><span id="yui_3_16_0_1_1438778600497_3483" class="" 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 id="yui_3_16_0_1_1438778600497_3482" class=""><span id="yui_3_16_0_1_1438778600497_3481" class="" lang="EN-US">%%%%%%%%%%%%%%%%%%%%%%%</span></div>
<div id="yui_3_16_0_1_1438778600497_3480" class=""><span id="yui_3_16_0_1_1438778600497_3509" class="" lang="EN-US">Error in routine efermig (1):</span></div>
<div id="yui_3_16_0_1_1438778600497_3472" class=""><span id="yui_3_16_0_1_1438778600497_3510" class="" lang="EN-US">Internal error, cannot bracket Ef </span></div>
<div id="yui_3_16_0_1_1438778600497_3474" class=""><span id="yui_3_16_0_1_1438778600497_3473" class="" lang="EN-US">%%%%%%%%%%%%%%%%%%%%%%%</span></div>
<div id="yui_3_16_0_1_1438778600497_3476" class=""><span id="yui_3_16_0_1_1438778600497_3475" class="" 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_1438778600497_3478" class=""><span id="yui_3_16_0_1_1438778600497_3477" class="" lang="EN-US">After checking the forum and playing with
the parameters I decided to increase the number of k-point. </span></div>
<div id="yui_3_16_0_1_1438778600497_3479" class=""><span class="" lang="EN-US"> </span></div>
<div dir="ltr" id="yui_3_16_0_1_1438778600497_3512" class=""><span id="yui_3_16_0_1_1438778600497_3511" class="" 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_1438778600497_3511" class="" lang="EN-US"><span id="yui_3_16_0_1_1438778600497_3469" class="" 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 id="yui_3_16_0_1_1438778600497_3567" class=""><span class="" lang="EN-US"> </span></div>
<div id="yui_3_16_0_1_1438778600497_3514" class=""><span id="yui_3_16_0_1_1438778600497_3513" class="" lang="EN-US">Is my assumption that I need to <a href="" class="" name="conv_thr"></a><a href="" class="" name="idp269376"></a><span id="yui_3_16_0_1_1438778600497_3568" class="" style="mso-bookmark:conv_thr">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 id="yui_3_16_0_1_1438778600497_3515" class=""><span class="" lang="EN-US"> </span></div>
<div id="yui_3_16_0_1_1438778600497_3517" class=""><span id="yui_3_16_0_1_1438778600497_3516" class="" lang="EN-US">Thank you in advance for any
hints/comments!</span></div>
<div id="yui_3_16_0_1_1438778600497_3518" class=""><span class="" lang="EN-US"> </span></div>
<div id="yui_3_16_0_1_1438778600497_3520" class=""><span id="yui_3_16_0_1_1438778600497_3519" class="" lang="EN-US">Yevgen Melikhov</span></div>
<div id="yui_3_16_0_1_1438778600497_3575" class=""><span class="" lang="EN-US"> </span></div>
<div id="yui_3_16_0_1_1438778600497_3577" class=""><span id="yui_3_16_0_1_1438778600497_3576" class="" lang="EN-US">Lab of X-ray and Electron Microscopy
Research</span></div>
<div id="yui_3_16_0_1_1438778600497_3578" class=""><span class="" lang="EN-US">Institute of Physics, PAS</span></div>
<div id="yui_3_16_0_1_1438778600497_3579" class=""><span class="" lang="EN-US">Warsaw, Poland</span></div><div dir="ltr">
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