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Hello Franklin,</div>
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IMO, the cutoff of 41 Ry is too short for a proper and stable structure convergence. How does the stress tensor compare at the last step of vc-relax, and at the verification step (latest stress tensor written in the output file)?</div>
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I'm more familiar with organic systems. But I think it doesn't require much more time to select conv_thr = 1e-6. Then, I find your mixing_beta really small. Default is 0.7, meaning 70% of the old guess is mixed with 30% of new, if I'm correct. But your value
is 0.1, so you barely mix the old guess.</div>
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Finally, would there be known showstoppers for In, Cs and or Sb and the related PSlib PAW PP? I don't think so, but you can check it up on PSlib website.</div>
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Just my 2 cents.</div>
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<div>Xavier Bidault<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 Franklin T Cerasoli via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Wednesday, April 6, 2022 5:52 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Symmetry dependent convergence</font>
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<div dir="ltr"><span class="x_x_elementToProof" 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 class="x_x_elementToProof" 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" originalsrc="https://drive.google.com/file/d/1jaF7drV996sg4ckxYunyHPpE79SRDdjZ/view?usp=sharing" shash="LAUsECumrOAgNxca+ZCLqVAhQwM5axlNY3Kd1bPEO3pWAF4rF6FykmbUhg9ejxVCp8w4/xzQiQWo1wUPtIsJNtDyIW5SHc54Zc+cwiAB02OHfm5ojHnnlOULztSdEojHzRmiqb+ft3NAKIZm/yNfHIcZe53j38hlAUGdNbQhfIM=">https://drive.google.com/file/d/1jaF7drV996sg4ckxYunyHPpE79SRDdjZ/view?usp=sharing</a></span></div>
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