<div dir="ltr"><div dir="ltr">On Fri, Oct 16, 2020 at 9:39 PM Lucas Dória <<a href="mailto:lucasdoriacarvalho@hotmail.com">lucasdoriacarvalho@hotmail.com</a>> wrote:<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">
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So it is possible for a system to give satisfactory results in optimization calculations, and yet show symmetry problems in further routines?</div></div></blockquote><div><br></div><div>The check that fails in your case is performed only in variable-cell MD and when data is read for further processing. So, yes, when you read your data you may discover that some symmetries that were assumed to be present during the scf calculation are no longer found, according to the criteria used to decide whether a symmetry is present or not. This typically happens when your system is at the border between symmetric and not symmetric. <br></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"><div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"> Also, my job using bands.x with the optimized structure for WS2 finished without getting symmetry issues, which does
not occur for dos.x and projwfc.x calculations.<br></div></div></blockquote><div><br></div><div>I don't think this can happen, because ALL codes that read data from the scf calculation perform the same check, so bands.x will fail as well. Anyway: you can just remove the check by deleting the line that calls "checkallsym" in PW/src/pw_restart.f90. It's a dumb check that makes more harm than good.</div><div><br></div><div>Paolo<br></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"><div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
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I will work on your tip and try to see if I can solve this problem by re-submitting relax calculations with better parameters, but it is yet strange to me why the 'not orthogonal operation' crash doesn't appear in vc-relax calc, neither in scf and nscf calculations,
and we just take note of it in dos.x and projwfc.x routines.<br>
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With regards,<br>
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Lucas.<br>
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<div id="gmail-m_6996355583531862371divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> em nome de Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
<b>Enviado:</b> sábado, 3 de outubro de 2020 13:06<br>
<b>Para:</b> Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Assunto:</b> Re: [QE-users] not orthogonal operation in dos.x run only</font>
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<div>Obscure symmetry problems almost invariably come from the usage of "free" Bravais lattice (ibrav=0) and almost-symmetric-but-not-enough lattice vectors, or by almost-symmetric-but-not-enough atomic positions<br>
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<div dir="ltr">On Sat, Oct 3, 2020 at 6:36 PM Lucas Dória <<a href="mailto:lucasdoriacarvalho@hotmail.com" target="_blank">lucasdoriacarvalho@hotmail.com</a>> wrote:<br>
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Dear all,<br>
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I ran into this problem while doing a dos.x calculation (nscf and scf calculations finished succesfully):
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<div><i>'from checkallsym : error # 2</i></div>
<div><i>not orthogonal operation'</i><br>
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The structure is a WS2 bilayer. (WS2 is a layered material, we optimized bulk structure and then added vaccum in z-direction to get bilayer structure.)<br>
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When i looked up for possible reasons and solutions, I found this problem only occuring in vc-relax calculations. Our group did in fact optimized the hexagonal structure, but vc-relax calculations finished succesfully.<br>
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I add that we already studied electronic properties of another very similar hexagonal structure, of the same point group, namely MoS2, and we didn't get symmetry issues. (using v5.4 at the time)<br>
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<div>So, I don't know why this problem of 'not orthogonal operation' is happening to WS2, and just in dos.x calculation, if it's a crash due to symmetry breaking. We think that the only major differences between WS2 and MoS2 are that W is heavier than Mo, and
the PP used. But we are using an optimized ecutwfc.<br>
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<div>Thanks in advance. QE-version used: 6.5.</div>
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Lucas.<br>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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_______________________________________________<br>
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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