<br><br><div class="gmail_quote">On Fri, Nov 2, 2012 at 3:09 PM, florence liu <span dir="ltr"><<a href="mailto:florenceliu86@gmail.com" target="_blank">florenceliu86@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>Dear Davide, Dear Bramha,</div>
<div> </div>
<div>thankyou for your answers. </div>
<div>i am only optimizing atomic positions of a Pt surface with vdw-DF funtionals,.... so nothing too special, i guess.</div>
<div> </div>
<div>as you suggested, here is the complete input file:</div>
<div> </div>
<div> </div>
<div> &control<br> prefix='Ptsurface47',<br> pseudo_dir= '(...)',<br> outdir = '(...)',<br> calculation='scf',<br></div></blockquote><div>As per your problem you want to optimize, so set 'relax' or 'vc-relax' in calculation field. <br>
</div><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div> forc_conv_thr=0.000389,<br> tefield=.TRUE.,<br> dipfield=.TRUE.,<br>
/<br> &system<br> ibrav= 0, nat= 16, ntyp= 1,<br> ecutwfc = 47, occupations='smearing', smearing='gaussian',<br> degauss= 0.00367487<br></div></blockquote><div>it seems very low value to me. set it as a 0.02 or 0.01. and apply what i am already said before. <br>
</div><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div> edir=3,<br> emaxpos=0.6,<br> eopreg=0.1,<br>
input_dft='sla+pw+rpb+vdw1' <br><div class="im"> /<br> &electrons<br> electron_maxstep=100,<br> conv_thr=7.35D-8,<br> scf_must_converge=.false. <br> /<br></div> &ions<br> /<br> &cell<br> /<br>CELL_PARAMETERS (angstrom)<br>
5.7210401300000000 0.0000000000000000 0.0000000000000000<br>2.8605200700000000 4.9545660900000000 0.0000000000000000<br>0.0000000000000000 0.0000000000000000 22.9590000000000000<br>ATOMIC_SPECIES<br> Pt 196.966 Pt.revPBE-n-kjpaw.UPF<br>
ATOMIC_POSITIONS (crystal)<br>Pt 0.0000000000000000 0.0000000000000000 0.3051881400000000 1 1 1<br>Pt 0.5000000000000000 0.0000000000000000 0.3051881400000000 1 1 1<br>Pt 0.0000000000000000 0.5000000000000000 0.3051881400000000 1 1 1<br>
Pt 0.5000000000000000 0.5000000000000000 0.3051881400000000 1 1 1<br>Pt 0.3333333333333333 0.3333333333333333 0.2034587900000000 1 1 1<br>Pt 0.8333333333333333 0.3333333333333333 0.2034587900000000 1 1 1<br>Pt 0.3333333333333333 0.8333333333333333 0.2034587900000000 1 1 1<br>
Pt 0.8333333333333333 0.8333333333333333 0.2034587900000000 1 1 1<br>Pt 0.1666666666666666 0.1666666666666666 0.1017293800000000 0 0 0<br>Pt 0.6666666666666666 0.1666666666666666 0.1017293800000000 0 0 0<br>Pt 0.1666666666666666 0.6666666666666666 0.1017293800000000 0 0 0<br>
Pt 0.6666666666666666 0.6666666666666666 0.1017293800000000 0 0 0<br>Pt 0.0000000000000000 0.0000000000000000 0.0000000000000000 0 0 0<br>Pt 0.5000000000000000 0.0000000000000000 0.0000000000000000 0 0 0<br>Pt 0.0000000000000000 0.5000000000000000 0.0000000000000000 0 0 0<br>
Pt 0.5000000000000000 0.5000000000000000 0.0000000000000000 0 0 0</div>
<div><br>K_POINTS (automatic)<br>5 5 1 0 0 0 <br></div><div class="HOEnZb"><div class="h5">
<div> </div>
<div><br><br> </div>
<div class="gmail_quote">2012/11/2 Davide Ceresoli <span dir="ltr"><<a href="mailto:davide.ceresoli@istm.cnr.it" target="_blank">davide.ceresoli@istm.cnr.it</a>></span><br>
<blockquote style="BORDER-LEFT:#ccc 1px solid;MARGIN:0px 0px 0px 0.8ex;PADDING-LEFT:1ex" class="gmail_quote">Dear Florence,<br> which kind of relaxation are you performing? ions, cell, ions+cell?<br>are you using hybrid functionals? the logic of PW/src/electrons.f90 is<br>
quite complicated and there are several points in which one can check<br>if (last_step .and. .not. scf_must_converge). If you send me a fragment<br>of the output, I can have a look.<br><br>Best wishes,<br>Davide<br>
<div>
<div><br><br>On 11/02/2012 08:06 AM, florence liu wrote:<br>> Dear all,<br>> i am trying to do some optimizations with PWSCF v.5.0 and I have the following<br>> problem.<br>> I want to let a optimization to continue, even if the scf has not fully<br>
> converged. As I have under stood the QE documentation, one need to set the tag<br>> scf_must converge, as i have done in my input file:<br>> (...)<br>> &electrons<br>> electron_maxstep=100,<br>> conv_thr=7.35D-8,<br>
> scf_must_converge=.false.<br>> /<br>> (...)<br>> however, the optimization calcualtion still terminated with the message:<br>> "convergence NOT achieved after 100 iterations: stopping" after one scf cycle,<br>
> in whihch the convergence critereriva have not been reached.<br>> Can anybody tell me, whether I am missing some settings to let the optimization<br>> not terminate, when a scf cycle has not converged? or does anybody see which<br>
> mistake i have done?<br>> best wishes,<br>> florence<br>> TU Munich<br>><br><br></div></div><span><font color="#888888">--<br>+--------------------------------------------------------------+<br>
Davide Ceresoli<br> CNR Institute of Molecular Science and Technology (CNR-ISTM)<br> c/o University of Milan, via Golgi 19, 20133 Milan, Italy<br> Email: <a href="mailto:davide.ceresoli@istm.cnr.it" target="_blank">davide.ceresoli@istm.cnr.it</a><br>
Phone: <a href="tel:%2B39-02-50314276" value="+390250314276" target="_blank">+39-02-50314276</a>, <a href="tel:%2B39-347-1001570" value="+393471001570" target="_blank">+39-347-1001570</a> (mobile)<br> Skype: dceresoli<br>
+--------------------------------------------------------------+<br>
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