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<p>Dear <span>Prasenjit</span>,</p>
<p><br>
</p>
<p><span>> It is metallic at PBE level and it is expected to be so.</span><br>
</p>
<p><br>
</p>
<p>Ok, so I would use <font style="font-family: Calibri, Helvetica, sans-serif, serif, "EmojiFont";" size="3" face="Calibri,Helvetica,sans-serif" color="black">
<span style="font-size:12pt;" id="gmail-m_-5834960275666684260gmail-m_8999268693996555711divtagdefaultwrapper">degauss=</span></font>0.02 Ry and the 'MV' smearing method.</p>
<p><br>
</p>
<p><span>> Let me try with your suggestions and see if I can make the calculations converge.</span><br>
</p>
<p><br>
</p>
<p>Ok</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii TIMROV<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Prasenjit Ghosh <prasenjit.jnc@gmail.com><br>
<b>Sent:</b> Monday, August 17, 2020 11:38:44 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Convergence and restart of hp.x</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr"><br>
</div>
<div>Dear Iurii,</div>
<div><br>
</div>
<div>Thanks for your response.<br>
</div>
<div class="gmail_quote">
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div id="gmail-m_-5834960275666684260gmail-m_8999268693996555711divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p><br>
</p>
<p>For the HP calculation you can try <span>alpha_mix(1)</span>=0.1 or even 0.05. Also try to use
<span>niter_max</span> = 200 or 300. <br>
</p>
</div>
</div>
</blockquote>
<div>I have submitted one calculation with niter_max=300. It is running. Let's see what happens.<br>
</div>
<div> </div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div id="gmail-m_-5834960275666684260gmail-m_8999268693996555711divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p></p>
<p><br>
</p>
<p>For the SCF calculation <span>degauss=0.004</span> Ry is very small. The system is gapped or metallic at the PBE level? Maybe you can try larger values for degauss? Also you can try higher values for
<span>ecutwfc</span> and <span>ecutrho</span>.</p>
<p><br>
</p>
</div>
</div>
</blockquote>
<div>It is metallic at PBE level and it is expected to be so. The actual system that I am interested in is a composite of this one with another material. However, that involves a larger unit cell. So I thought that it would be best to do it with this smaller
one and understand the method before going to a larger system.<br>
</div>
<div> </div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div id="gmail-m_-5834960275666684260gmail-m_8999268693996555711divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p></p>
<p><span>> When I go to higher k-mesh, some of the k-points are not converging (within 100 iterations).</span><br>
</p>
<p><br>
</p>
<p>Do you mean some q points that do not converge?<br>
</p>
<p><br>
</p>
</div>
</div>
</blockquote>
<div>Yes. For my system with 2x2x2 q-grid I get the following q-points:</div>
<div><br>
</div>
<div><br>
</div>
<div> 1 0.000000000 0.000000000 0.000000000 0.125000000<br>
2 0.000000000 0.000000000 -0.500000000 0.375000000<br>
3 0.000000000 -0.500000000 -0.500000000 0.375000000<br>
4 -0.500000000 -0.500000000 -0.500000000 0.125000000</div>
<div>The hp.x calculation converged for all the q-points.</div>
<div><br>
</div>
<div>Using a 3x3x3 q-grid, I am getting the following q-points:</div>
<div><br>
</div>
<div> 1 0.000000000 0.000000000 0.000000000 0.037037037<br>
2 0.000000000 0.000000000 0.333333333 0.222222222<br>
3 0.000000000 0.333333333 0.333333333 0.444444444<br>
4 0.333333333 0.333333333 0.333333333 0.296296296</div>
<div><br>
</div>
<div>So at q=(0,0,0) and q=(0,0.1/3), the calculation converged. However, for the third one it is not converging.
<br>
</div>
<div><br>
</div>
<div>Let me try with your suggestions and see if I can make the calculations converge. I will keep you posted.</div>
<div><br>
</div>
<div><br>
</div>
<div>With regards,</div>
<div>Prasenjit<br>
</div>
<div> </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></p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX
<font color="808080"><font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<div name="divtagdefaultwrapper"><a href="http://people.epfl.ch/265334" id="gmail-m_-5834960275666684260gmail-m_8999268693996555711LPNoLP" target="_blank">http://people.epfl.ch/265334</a><br>
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<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 10:57:41 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Convergence and restart of hp.x</font>
<div> </div>
</div>
<div>
<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" target="_blank">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">
<div>
<div id="gmail-m_-5834960275666684260gmail-m_8999268693996555711gmail-m_-1375559663325972278divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<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 name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX
<font color="808080"><font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
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<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>
<div> </div>
</div>
<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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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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<br clear="all">
<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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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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<br clear="all">
<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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