<div dir="ltr"><div dir="ltr">On Thu, Apr 7, 2022 at 3:21 PM Bidault, Xavier <<a href="mailto:xavbdlt@uic.edu">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">Just my 2 cents.
</div></blockquote><div><br></div><div>I appreciate your 2-cent contribution, but none of your observations is relevant to this case. <br></div><div><br></div><div>About the original post: while I think that options "noinv" and "nosym" are a disgrace, I agree that one should obtain the same results with or without inversion symmetry. I was able to reproduce the problem and it's definitely a bug</div><div><br></div><div>Paolo<br></div><div><br></div><br><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 id="gmail-m_3289837096469867103appendonsend"></div>
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<div id="gmail-m_3289837096469867103divRplyFwdMsg" 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 Franklin T Cerasoli via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Sent:</b> Wednesday, April 6, 2022 5:52 PM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> [QE-users] Symmetry dependent convergence</font>
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<div dir="ltr"><span style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">Hello,</span>
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I've been using QE for several years and recently came across an interesting issue when try to converge certain large systems.</div>
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Attached is a link to an inputfile for a 216 atom system. With QE-6.8 (also tested on v6.3), the structure converges only if nosym=.f. and noinv=.f.. There are two symmetry operations found, the identity and inversion.
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Setting nosym=.t. causes the estimated scf accuracy to thrash around in the hundreds of thousands of Ry, while nosym=.f. allows strong convergence (1e-6 Ry) within 30 iterations.</div>
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Pseudopotentials are all pslibrary PBE. Below is a link to the inputfile and relevant parts of the scf output.</div>
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I would appreciate any advice for understanding what the heck is going on here.</div>
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-Frank Cerasoli</div>
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UC Davis Department of Chemistry<br>
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>From the outputs:</div>
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With nosym=.f.</div>
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Program PWSCF v.6.8 starts on 4Apr2022 at 16:30:24<br>
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...</div>
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2 Sym. Ops., with inversion, found</div>
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...</div>
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iteration # 1 ecut= 41.00 Ry beta= 0.10</div>
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...
<div> total energy = -84091.83957606 Ry</div>
<div> estimated scf accuracy < 7.57588335 Ry</div>
<div>...<br>
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<span></span> iteration # 2 ecut= 41.00 Ry beta= 0.10
<div> total energy = -84090.73018546 Ry</div>
<span> estimated scf accuracy < 5.24675479 Ry</span><br>
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iteration # 3 ecut= 41.00 Ry beta= 0.10</div>
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...
<div> total energy = -84091.16546184 Ry</div>
estimated scf accuracy < 0.84010802 Ry</div>
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With nosym=.t.</div>
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Program PWSCF v.6.8 starts on 4Apr2022 at 18: 9:20</div>
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...<br>
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No symmetry found<br>
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...</div>
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iteration # 1 ecut= 41.00 Ry beta= 0.10</div>
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...
<div> total energy = -83948.30076200 Ry</div>
<div> estimated scf accuracy < 364559.66452101 Ry</div>
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<div> iteration # 2 ecut= 41.00 Ry beta= 0.10</div>
...
<div> total energy = -84392.52517827 Ry</div>
<div> estimated scf accuracy < 209530.42525106 Ry</div>
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<div> iteration # 3 ecut= 41.00 Ry beta= 0.10</div>
...<span style="background-color:rgb(255,255,0)"></span><br>
<div> total energy = -85690.00953396 Ry</div>
<span> estimated scf accuracy < 338759.15202062 Ry</span></div>
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And the inputfile is here:</div>
<span style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"><a href="https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdrive.google.com%2Ffile%2Fd%2F1jaF7drV996sg4ckxYunyHPpE79SRDdjZ%2Fview%3Fusp%3Dsharing&data=04%7C01%7Cxavbdlt%40uic.edu%7C3441e0b59e5b441888e608da1820480b%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637848824348798187%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=boGqNRGVk6%2FJ0GVhqmBt0e2dZh9yQwLom3%2FdG1KPPBU%3D&reserved=0" target="_blank">https://drive.google.com/file/d/1jaF7drV996sg4ckxYunyHPpE79SRDdjZ/view?usp=sharing</a></span></div>
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