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Hello,</div>
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I finally turned to CP2K to use PBE0-D3. The equivalent of vc-relax worked for my molecular crystal and the structure converged. I did an all-electron simulation and have not yet used pseudopotentials.</div>
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So I really wonder what's wrong with QE, concerning the same simulation using hybrid functionals?</div>
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Best,</div>
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Xavier<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Bidault, Xavier <xavbdlt@uic.edu><br>
<b>Sent:</b> Tuesday, February 2, 2021 2:05 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] vc-relax with PBE0 not converging</font>
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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>
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&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>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Giovani Rech <gio.pi.rech@gmail.com><br>
<b>Sent:</b> Saturday, January 30, 2021 12:28 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] vc-relax with PBE0 not converging</font>
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<div class="x_x_gmail_default" style="font-family:trebuchet ms,sans-serif; font-size:small">
Dear Xavier,</div>
<div class="x_x_gmail_default" 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" originalsrc="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg36102.html" shash="segYXJbW5e80MRRknlrflzigMUs84PfXWanlWvGTZudz0S01BCiRJQTKkXrXYB9kcxrQVH3kUKX2CCnI69doyE9qRdpq4OZLhL3xTJ/COqd7JCTnN7zxcR0IuajChlT8a1lf+ECsweok9S5tRxCIT3p5bQnQIxLA7OZzG/lA5GY=">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>
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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" originalsrc="https://yaoyi92.github.io/scan-tm-pseudopotentials.html" shash="uQuT1Aqa46NEc5xQxbJGlXnKsDY4To/xBjg6HMwstDoHSe6LoHvErLN49gGSyR1cwBWEhCxcS05xhNlXfNz7/GETlbxBdiaxRwpkVNOp1scQdCdjKpEdlcMONMoGrxGOXbRdvSTosYuvCcHIsGMsmEgOs86fAkUtv7vsGOoisQQ=">https://yaoyi92.github.io/scan-tm-pseudopotentials.html</a> or
even look for a PP built using PBE0.</div>
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<div class="x_x_gmail_default" style="font-family:trebuchet ms,sans-serif; font-size:small">
Hope this helps,</div>
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<div><b style="color:rgb(153,153,153); font-family:arial,sans-serif">Giovani Rech</b><br>
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</b></font>
<div><font color="#999999">Materials Physics and Advanced Ceramics</font></div>
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<div><font color="#999999">Universidade de Caxias do Sul</font></div>
<div><font color="#999999">95070-560 Caxias do Sul - RS, Brazil</font></div>
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<div dir="ltr" class="x_x_gmail_attr">On Mon, Jan 25, 2021 at 12:19 PM Bidault, Xavier <<a href="mailto:xavbdlt@uic.edu">xavbdlt@uic.edu</a>> wrote:<br>
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Hello,</div>
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I have a molecular crystal (1 unit cell = 56 atoms). I use SG15 ONCV 1.2 pseudopotential and Grimme D2 correction.<br>
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Using vc-relax with PBE, the structure converges, no problem.</div>
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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>
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<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>
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<div><img size="28643" style="max-width:100%" data-outlook-trace="F:2|T:2" src="cid:1775486a5dacb971f161"><br>
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<div>Thank you,</div>
<div>Xavier<br>
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