<div dir="ltr"><div>My system is a perovskite structure. I calculate two cases, without oxygen vacancy and with oxygen vacancy.</div>I tried spin polarized setup later, it is still not working.<div>In the &electron part, I have changed <span style="color:rgb(0,0,255);font-family:Arial">electron_maxstep</span> to 1000. </div>
<div>I guess the problem maybe it is metal but I treat is as insulator. So I indicate the "occupation" and use a "degauss = 0.05". But it is very strange that it is working for without oxygen vacancy case. For with oxygen vacancy it fails.</div>
<div><br></div><div><br></div><div>It happens at the first dynamics step. I will check the time-step.</div><div>And may the high threshold (1.d-4) the scf forces affect? I just want to speed it up. For the smearing, I see other people use 0.05 Ry and my system should be metallic.</div>
<div>I changed the default diagonalisation because Davidson diagonalisation will fail sometime. CG is slow but it is said that it never failed.</div><div><br></div><div>I have attached my input and output here.</div><div>
<br></div><div>Thank you very much!</div><div><br></div><div>Heng</div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Jan 23, 2014 at 4:22 PM, Feng, Zimin <span dir="ltr"><<a href="mailto:Feng.Zimin@ireq.ca" target="_blank">Feng.Zimin@ireq.ca</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><u></u>
<div>
<div dir="ltr" align="left"><span><font color="#0000ff" face="Arial">if it is magnetic, you'd better use spin polarized setup. --
this is all i can say for now.</font></span></div>
<div dir="ltr" align="left"><span><font color="#0000ff" face="Arial">also, you are the only one that is concerned about
it!</font></span></div>
<div dir="ltr" align="left"><span><font color="#0000ff" face="Arial">did you change the source code of QE in order to make the
maximum allowed value of electron_maxstep to be more than
100?</font></span></div>
<div dir="ltr" align="left"><span><font color="#0000ff" face="Arial">fzm</font></span></div><br>
<div dir="ltr" lang="fr" align="left">
<hr>
<font face="Tahoma"><b>De :</b> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>
[mailto:<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>] <b>De la part de</b> Heng
Luo<br><b>Envoyé :</b> 23 janvier 2014 16:05<br><b>À :</b>
<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br><b>Objet :</b> [Pw_forum] Question on
SCF<br></font><br></div><div><div class="h5">
<div></div>
<div dir="ltr">To whom it concerns,<br clear="all">
<div><br></div>
<div>I am trying to use QuantumEspresso to do some geometry optimization
calculations. But my self-consistency does not converge. I have tried your ideas
in the official site, but it is still not working. Can you give me some
suggestion?</div>
<div><br></div>
<div>Here is my input data:</div>
<div><br></div>
<div>
<p>&control</p>
<p> calculation = 'vc-relax'</p>
<p> pseudo_dir =
'/home/frankhen/espresso/pseudo/'</p>
<p> restart_mode = 'from_scratch'</p>
<p> prefix = 'sto',</p>
<p> verbosity = 'high',</p>
<p>/</p>
<p>&system</p>
<p> ibrav = 0</p>
<p> celldm(1) = 0</p>
<p> nat = 39,</p>
<p> ntyp = 5,</p>
<p> ecutwfc = 25.0,</p>
<p> ecutrho = 250.0,</p>
<p> occupations = 'smearing',</p>
<p> degauss = 0.05,</p>
<p>/</p>
<p>&electrons</p>
<p> conv_thr = 1.D-4,</p>
<p> electron_maxstep = 10000,</p>
<p> mixing_beta = 0.3,</p>
<p> diagonalization = 'cg',</p>
<p>/</p>
<p>&ions</p>
<p>/</p>
<p>&CELL</p>
<p> cell_dynamics = 'damp-w' ,</p>
<p> press = 0.00 ,</p>
<p> wmass = 0.00700000</p>
<p> /</p>
<p>ATOMIC_SPECIES</p>
<p> Fe 55.85 Fe.pbe-sp-van_ak.UPF</p>
<p> Co 58.93 Co.pbe-sp-van.UPF</p>
<p> La 138.91 La.pbe-nsp-van.UPF</p>
<p> Sr 87.62 Sr.pbe-nsp-van.UPF</p>
<p> O 15.9994 O.pbe-van_ak.UPF</p>
<p>ATOMIC_POSITIONS</p>
<p>Fe 0.5 0 0 1 1 1</p>
<p>Fe 0 0.5 0 1 1 1</p>
<p>Fe 0 0 0.5 1 1 1</p>
<p>Fe 0 0.5 0.5 1 1 1</p>
<p>Fe 0.5 0 0.5 1 1 1</p>
<p>Fe 0.5 0.5 0 1 1 1</p>
<p>Co 0 0 0 1 1 1</p>
<p>Co 0.5 0.5 0.5 1 1 1</p>
<p>La 0.25 0.25 0.25 1 1 1</p>
<p>La 0.25 0.75 0.25 1 1 1</p>
<p>La 0.25 0.25 0.75 1 1 1</p>
<p>La 0.75 0.25 0.75 1 1 1</p>
<p>La 0.75 0.75 0.25 1 1 1</p>
<p>La 0.75 0.75 0.75 1 1 1</p>
<p>Sr 0.75 0.25 0.25 1 1 1</p>
<p>Sr 0.25 0.75 0.75 1 1 1</p>
<p>O 0 0.25 0 1 1 1</p>
<p>O 0 0 0.25 1 1 1</p>
<p>O 0.75 0 0 1 1 1</p>
<p>O 0.5 0.25 0 1 1 1</p>
<p>O 0.5 0 0.25 1 1 1</p>
<p>O 0.25 0.5 0 1 1 1</p>
<p>O 0 0.75 0 1 1 1</p>
<p>O 0 0.5 0.25 1 1 1</p>
<p>O 0.25 0 0.5 1 1 1</p>
<p>O 0 0.25 0.5 1 1 1</p>
<p>O 0 0 0.75 1 1 1</p>
<p>O 0.25 0.5 0.5 1 1 1</p>
<p>O 0 0.75 0.5 1 1 1</p>
<p>O 0 0.5 0.75 1 1 1</p>
<p>O 0.75 0 0.5 1 1 1</p>
<p>O 0.5 0.25 0.5 1 1 1</p>
<p>O 0.5 0 0.75 1 1 1</p>
<p>O 0.75 0.5 0 1 1 1</p>
<p>O 0.5 0.75 0 1 1 1</p>
<p>O 0.5 0.5 0.25 1 1 1</p>
<p>O 0.75 0.5 0.5 1 1 1</p>
<p>O 0.5 0.75 0.5 1 1 1</p>
<p>O 0.5 0.5 0.75 1 1 1</p>
<p>K_POINTS {automatic}</p>
<p> 2 2 2 0 0 0</p>
<p>CELL_PARAMETERS {angstrom}</p>
<p>14.74 0.0 0.0</p>
<p>0.0 14.74 0.0</p>
<p>0.0 0.0 14.74</p>
<p></p>
<p><br></p>
<p>Sincerely,</p>
<p>Heng</p></div>
<div><br></div>-- <br>
<div dir="ltr">Heng Luo
<div>Ph.D candidate</div>
<div>Department of Mechanical Engineering</div>
<div>15 Saint Mary's Street, Room 122</div>
<div>Brookline, Ma 02446</div>
<div>Boston University</div>
<div><br></div>
<div>Office: <a href="tel:617-353-8469" value="+16173538469" target="_blank">617-353-8469</a></div></div></div></div></div></div>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr">Heng Luo<div>Ph.D candidate</div>
<div>Department of Mechanical Engineering</div><div>15 Saint Mary's Street, Room 122</div><div>Brookline, Ma 02446</div><div>Boston University</div><div><br></div><div>Office: 617-353-8469</div></div>
</div>