<div dir="ltr"><div>Should work now: see <a href="https://gitlab.com/QEF/q-e/-/merge_requests/1327">https://gitlab.com/QEF/q-e/-/merge_requests/1327</a>, notably PW/src/hinit1.f90<br></div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Feb 10, 2021 at 7:51 PM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</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 dir="ltr"><div dir="ltr">On Wed, Feb 10, 2021 at 3:58 PM Bidault, Xavier <<a href="mailto:xavbdlt@uic.edu" target="_blank">xavbdlt@uic.edu</a>> wrote:</div><div dir="ltr"><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 dir="ltr">So I really wonder what's wrong with QE</div></blockquote><div><br></div><div>So do I, but, you know, it is not always that simple to find what doesn't work and why and how to fix it.</div><div>Anyway, please see the new comment at the link I sent previously ( <a href="https://gitlab.com/QEF/q-e/-/issues/204" target="_blank">https://gitlab.com/QEF/q-e/-/issues/204</a>
)<br></div><div><br></div><div>Paolo</div><div><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 dir="ltr">, concerning the same simulation using hybrid functionals?
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Best,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Xavier<br>
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<div id="gmail-m_-466886747048560555gmail-m_-5069358510371996215appendonsend"></div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_-466886747048560555gmail-m_-5069358510371996215divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Bidault, Xavier <<a href="mailto:xavbdlt@uic.edu" target="_blank">xavbdlt@uic.edu</a>><br>
<b>Sent:</b> Tuesday, February 2, 2021 2:05 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> Re: [QE-users] vc-relax with PBE0 not converging</font>
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Hello,</div>
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<span style="font-size:12pt">@Giovani: </span><span style="font-size:12pt">I have tested SCAN-rvv10 with the PP provided in the link. vc-relax works very well with it. Thank you! I just had to use a cutoff at least 200 Ry to get less than 2 meV/atom error.</span><br>
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@All: I'm currently trying B3LYP-D3 (with mt PP files provided on QE website and cutoff larger than 140 Ry), and I get the same oscillations with no damping during a vc-relax. So it's not only PBE0. Something must be wrong with hybrid functionals and vc-relax.
Does someone else get the same issue with hybrid functionals? Or am I missing a parameter setting? Below is the main part of the input script (without atom positions). Does someone see something obvious missing to make PBE0 run correctly with vc-relax for
a molecular crystal (monoclinic insulator)? Maybe the bfgs algorithm to change?<br>
</div>
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
&control
<div> calculation='vc-relax',</div>
<div> restart_mode='from_scratch',</div>
<div> prefix='vc-relax_90_f4e5'</div>
<div> pseudo_dir = './../../pseudo/',</div>
<div> forc_conv_thr = 1.0d-4,</div>
<div> etot_conv_thr = 1.0d-5,</div>
<div> nstep = 1000</div>
<div> /</div>
<div> &system</div>
<div> ibrav=-12,</div>
<div> celldm(1)= 12.331406938,</div>
<div> celldm(2)= 1.691349322,</div>
<div> celldm(3)= 1.128495901,</div>
<div> celldm(5)= -0.2193360205,</div>
nat= 56,
<div> ntyp= 4,</div>
<div><b> input_dft = 'PBE0',</b></div>
<div><b> vdw_corr = 'dft-d3',</b></div>
<div><b> ecutwfc = 90 ! 2 meV/atom error<br>
</b></div>
<div><b> ecutfock = 90</b></div>
<div><b> nqx1 = 1
<div> nqx2 = 1</div>
nqx3 = 1<br>
</b></div>
<div> /</div>
<div> &electrons</div>
<div> conv_thr =1.0d-8</div>
<div>/</div>
<div> &ions</div>
<div><b> ion_dynamics = 'bfgs'</b></div>
<div>/</div>
<div> &cell</div>
<div><b> cell_dynamics = 'bfgs',</b></div>
<div> cell_dofree = 'ibrav',</div>
<div> press = 0.0,</div>
<div> press_conv_thr = 0.1</div>
<div>/</div>
<div>K_POINTS AUTOMATIC </div>
<div><b>3 2 3 1 1 1</b></div>
<div>ATOMIC_SPECIES</div>
<div> C 12.011 C_ONCV_PBE-1.2.upf</div>
<div> H 1.008 H_ONCV_PBE-1.2.upf</div>
<div> O 15.999 O_ONCV_PBE-1.2.upf</div>
N 14.007 N_ONCV_PBE-1.2.upf<br>
</div>
<div id="gmail-m_-466886747048560555gmail-m_-5069358510371996215x_appendonsend"></div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_-466886747048560555gmail-m_-5069358510371996215x_divRplyFwdMsg" 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 Giovani Rech <<a href="mailto:gio.pi.rech@gmail.com" target="_blank">gio.pi.rech@gmail.com</a>><br>
<b>Sent:</b> Saturday, January 30, 2021 12:28 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> Re: [QE-users] vc-relax with PBE0 not converging</font>
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Dear Xavier,</div>
<div style="font-family:trebuchet ms,sans-serif;font-size:small">
I've faced the same issue a while back while using scan-rvv10. The pressure would not converge with the pseudo-potential that I was using (ONCV). For my case (<a href="https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.mail-archive.com%2Fusers%40lists.quantum-espresso.org%2Fmsg36102.html&data=04%7C01%7Cxavbdlt%40uic.edu%7C709e6f580f424bb29eaa08d8c54d02ce%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637476282598609312%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=OsEnbXq4P4iScMir%2FNRrGlXWhHbpSGE%2BaporX1oPr7c%3D&reserved=0" target="_blank">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg36102.html</a>)
the issue was solved when I changed the PP to one that was built using SCAN.</div>
<div style="font-family:trebuchet ms,sans-serif;font-size:small">
Please try to use one of the PP found here: <a href="https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fyaoyi92.github.io%2Fscan-tm-pseudopotentials.html&data=04%7C01%7Cxavbdlt%40uic.edu%7C709e6f580f424bb29eaa08d8c54d02ce%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637476282598619268%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=XGWTblBQMpn92c3Cq9EuiNReSQAkxI3r5eZI97%2FN0sU%3D&reserved=0" target="_blank">https://yaoyi92.github.io/scan-tm-pseudopotentials.html</a> or
even look for a PP built using PBE0.</div>
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Hope this helps,</div>
<div style="font-family:trebuchet ms,sans-serif;font-size:small">
<br>
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<div><b style="color:rgb(153,153,153);font-family:arial,sans-serif">Giovani Rech</b><br>
</div>
<div><font face="arial, sans-serif" color="#999999"><b><br>
</b></font>
<div><font color="#999999">Materials Physics and Advanced Ceramics</font></div>
<div>
<div><font color="#999999">Universidade de Caxias do Sul</font></div>
<div><font color="#999999">95070-560 Caxias do Sul - RS, Brazil</font></div>
</div>
</div>
<div><font color="#999999">
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<div>
<div dir="ltr">On Mon, Jan 25, 2021 at 12:19 PM Bidault, Xavier <<a href="mailto:xavbdlt@uic.edu" target="_blank">xavbdlt@uic.edu</a>> wrote:<br>
</div>
<blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Hello,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
I have a molecular crystal (1 unit cell = 56 atoms). I use SG15 ONCV 1.2 pseudopotential and Grimme D2 correction.<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Using vc-relax with PBE, the structure converges, no problem.</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
But with PBE0, density and pressure oscillate without dampening (see figure below - Pressure remains negative, and not close to zero). Is there any particular strategy with PBE0?</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<ul>
<li><span>vc-relax with PBE and then starting from the result and use PBE0?</span></li><li><span>relax with PBE0 and then vc-relax?</span></li><li><span>any simulation parameter to change (ion dynamics and/or cell dynamics - currently BFGS)?</span></li><li><span>any strategy with PBE0?</span></li></ul>
<div></div>
<div><img size="28643" style="max-width: 100%;" src="cid:1778d468c26cb971f161"><br>
</div>
<div>Thank you,</div>
<div>Xavier<br>
</div>
<div><br>
</div>
</div>
</div>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>