<div dir="ltr"><div>For the self-consistent code, the output format is in PW/src/print_ks_energies.f90 and can be easily modified. Getting Kohn-Sham energies converged with 7 decimals will require a very strict convergence threshold, though.<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jan 29, 2016 at 2:34 PM, Marcin Kurpas <span dir="ltr"><<a href="mailto:marcin.kurpas@us.edu.pl" target="_blank">marcin.kurpas@us.edu.pl</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Malgorzata, <div><br></div><div>you have to change the precision of writing into a file in the file PP/src/bands.f90 and recompile.</div><div>If I am correct the corresponding lines are 463-471 (for QE .5.1.2) but it may differ depending on the build.</div><div>A fragment of code below.</div><div><br></div><div><div> 463: WRITE (iunpun, '(10x,3f16.10)') xk(1,ik),xk(2,ik),xk(3,ik)</div><div> WRITE (iunpun, '(10f16.10)') (et (il(ibnd,ik), ik) &</div><div> </div></div><div>Best regards,</div><div>Marcin Kurpas<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2016-01-29 14:08 GMT+01:00 Małgorzata Wawrzyniak-Adamczewska <span dir="ltr"><<a href="mailto:mwaw@amu.edu.pl" target="_blank">mwaw@amu.edu.pl</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><u></u>
<div style="font-size:10pt">
<p>Dear QE users and developers,</p>
<p>I was wondering if there is a possibility to increase</p>
<p>the accuracy of the energies printed in the e.g. scf.out file or bands.out file?</p>
<p>I find the accuracy of D^-4:</p>
<p>-------------------------------------------------------------------------------------------------------</p>
<p> k = 0.0000 0.0000 0.0000 ( 2289 PWs) bands (ev):<br><br> -21.2789 -21.2789 -9.3618 -9.3618 -4.7450 -4.7450 -4.7357 -4.7357<br> 1.2876 1.2876 2.0573 2.0573 2.2604 2.2604 4.3273 4.3273<br> 4.9921 4.9921 6.6656 6.6656 6.6734 6.6734 8.2476 8.2476<br> 9.4082 9.4082 9.8358 9.8358 10.9914 10.9914 13.5952 13.5952<br><br></p>
<p>-----------------------------------------------------------------------------------------------------</p>
<p>and would like to increase it to D^-7.</p>
<p>Thank you in advance,</p>
<p>Malgorzata Wawrzyniak</p>
<p> </p>
<div> </div>
</div>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><span class="HOEnZb"><font color="#888888"><br></font></span></blockquote></div><span class="HOEnZb"><font color="#888888"><br><br clear="all"><div><br></div>-- <br><div>dr Marcin Kurpas<div>Zaklad Fizyki Teoretycznej,</div><div>Instytut Fizyki, Uniwersytet Slaski</div><div>ul Bankowa 14, 40-007 Katowice</div><div>tel. 32 359 21 07</div><div><br></div></div>
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