<div dir="ltr"><div>Dear Iurii,</div><div><br></div><div>Thanks for your prompt response. I would just like to point out that the calculation is converging for a smaller q-mesh, 2x2x2 in my case. When I go to higher k-mesh, some of the k-points are not converging (within 100 iterations). I have not yet tried increasing the no. of iterations.<br></div><div><br></div><div>Given below is the input scf file:</div><div><br></div><div>&control<br> calculation = 'scf'<br> restart_mode='from_scratch',<br> prefix='tifesb',<br> pseudo_dir = './',<br> outdir= './tmp_tifesb'<br><br> /<br> &system<br> ibrav= 1, celldm(1)= 11.343477089,<br> nat=12, ntyp= 3,<br> ecutwfc = 60, ecutrho=500,<br> occupations='smearing' <br> smearing='mv'<br> degauss=0.004<br> lda_plus_u=.true.<br> lda_plus_u_kind=0<br> U_projection_type='atomic'<br> Hubbard_U(2)=1.0d-10<br> Hubbard_U(3)=1.0d-10<br> /<br> &electrons<br> diagonalization='david'<br> mixing_mode = 'local-TF'<br> mixing_beta = 0.3<br> conv_thr = 1.0d-07<br> /<br>&ions<br>/<br>&cell<br>cell_dofree='xyz'<br>/<br>ATOMIC_SPECIES<br>Sb 50.9415 Sb.pbe-n-rrkjus_psl.1.0.0.UPF<br>Fe 26.981539 Fe.pbe-sp-van_mit.UPF <br>Ti 26.981539 Ti.pbe-spn-rrkjus_psl.1.0.0.UPF<br><br>ATOMIC_POSITIONS (crystal)<br>Ti 0.000000000 0.000000000 0.000000000<br>Ti 0.500000000 0.500000000 0.000000000<br>Ti 0.000000000 0.500000000 0.500000000<br>Ti 0.500000000 0.000000000 0.500000000<br>Fe 0.250000000 0.250000000 0.250000000<br>Fe 0.750000000 0.750000000 0.250000000<br>Fe 0.250000000 0.750000000 0.750000000<br>Fe 0.750000000 0.250000000 0.750000000<br>Sb 0.500000000 0.500000000 0.500000000<br>Sb 1.000000000 1.000000000 0.500000000<br>Sb 0.500000000 1.000000000 1.000000000<br>Sb 1.000000000 0.500000000 1.000000000<br>K_POINTS {automatic}<br>12 12 12 1 1 1</div><div><br></div><div>The input for the hp.x is given below:</div><div><br></div><div>&inputhp<br>prefix='tifesb'<br>outdir='./tmp_tifesb'<br>nq1=3, nq2=3, nq3=3<br>conv_thr_chi = 1.0d-5<br>iverbosity = 2<br>alpha_mix(1)=0.2<br>/</div><div><br></div><div>With regards,</div><div>Prasenjit<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 17 Aug 2020 at 13:58, Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch">iurii.timrov@epfl.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p>Dear Prasenjit Ghosh,</p>
<p><br>
</p>
<p></p>
<div>> Can someone please indicate other input parameters that can be tuned to reach convergence?</div>
<div><br>
</div>
<div>You can check the HP documentation, but there are not that many parameters that can help to converge the HP calculation. Typically, the reason why HP does not converge is because there are problems with the SCF calculation. Can you share with us your input
files for PWscf and HP? This will help us to understand what can be the problem.<br>
</div>
<div><br>
</div>
<div>> Also is there a way to restart the hp.x calculations?</div>
<p></p>
<p><br>
</p>
<p>Yes. Check examples 7 in the HP repository. You can restart from a q point which was not converged (note that for this q point the calculation will be done from scratch).</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<div id="gmail-m_-1375559663325972278divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Prasenjit Ghosh <<a href="mailto:prasenjit.jnc@gmail.com" target="_blank">prasenjit.jnc@gmail.com</a>><br>
<b>Sent:</b> Monday, August 17, 2020 5:10:56 AM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> [QE-users] Convergence and restart of hp.x</font>
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<div>
<div dir="ltr">
<div>Dear all,</div>
<div><br>
</div>
<div>I am using hp.x to compute the U value. I have two types of Hubbard atoms in my unit cell. I am using qe-6.5.</div>
<div>For my system with a 2x2x2 q-grid, the calculations converge. However, the moment I use a denser grid, the calculations don't converge, even after playing around with the mixing parameter.</div>
<div><br>
</div>
<div>Can someone please indicate other input parameters that can be tuned to reach convergence?</div>
<div>Also is there a way to restart the hp.x calculations?</div>
<div><br>
</div>
<div>With regards,</div>
<div>Prasenjit<br>
</div>
<div><br>
-- <br>
<div dir="ltr">
<div dir="ltr">PRASENJIT GHOSH,<br>
IISER Pune,<br>
Dr. Homi Bhabha Road, Pashan<br>
Pune, Maharashtra 411008, India<br>
<br>
Phone: +91 (20) 2590 8203<br>
Fax: +91 (20) 2589 9790</div>
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