<div dir="ltr"><div dir="ltr">On Fri, Mar 19, 2021 at 11:05 AM Offermans Willem <<a href="mailto:willem.offermans@vito.be">willem.offermans@vito.be</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 style="overflow-wrap: break-word;">The last line says: "Symmetry operations form a group”.<div><div>Great, which group is it?</div></div></div></blockquote><div><br></div><div>routine find_symmetry finds only symmetry operations and checkst that they form a group. Which one, it is found later in a different routine. What you prpose (printing the group name where the above message is issued) would require some extensive changes.<br></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 style="overflow-wrap: break-word;"><div></div><br><div>
<div dir="auto" style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="overflow-wrap: break-word;"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none">Met vriendelijke groeten,</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none">Mit freundlichen Grüßen,</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none">With kind regards,</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><br></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><br></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none">Willem Offermans</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none">Researcher Electrocatalysis SCT</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none">VITO NV | Boeretang 200 | 2400 Mol</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none">Phone:+32(0)14335263 Mobile:+32(0)492182073 </div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><br></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><a href="mailto:Willem.Offermans@Vito.be" target="_blank">Willem.Offermans@Vito.be</a></div></div></div></div><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span><img id="gmail-m_7158401414027526197619114EC-356C-4DFC-92B5-7956CE0BE526" src="cid:1784a149b36605dda611"></span>
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<div><br><blockquote type="cite"><div>On 18 Mar 2021, at 17:39, Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>> wrote:</div><br><div><div>Oddly enoughm the scan_ibrav.x little program does not work in your case (I'm fixing it), but cell2ibrav does:</div><div><font style="font-family:monospace"><span style="color:rgb(255,0,135)">$</span></font><font style="font-family:monospace"> PW/tools/cell2ibrav.x </font></div><div><font style="font-family:monospace">Enter the lattice vectors (one per line)</font></div><div><font style="font-family:monospace">1.000000 0.000000 0.000000</font></div><div><font style="font-family:monospace">0.000000 1.500000 0.000000</font></div><div><font style="font-family:monospace">0.000000 0.000000 4.596194</font></div><div><font style="font-family:monospace">Enter alat (or 'x' to skip if axis are in bohr)</font></div><div><font style="font-family:monospace">10.627880</font></div><div><font style="font-family:monospace">ibrav = 8</font></div><div><font style="font-family:monospace">celldm(1) = 10.62788000</font></div><div><font style="font-family:monospace">celldm(2) = 1.50000000</font></div><div><font style="font-family:monospace">celldm(3) = 4.59619400</font></div><div><font style="font-family:monospace">New lattice vectors in bohr:</font></div><div><font style="font-family:monospace"> 10.62788000 0.00000000 0.00000000</font></div><div><font style="font-family:monospace"> 0.00000000 15.94182000 0.00000000</font></div><div><font style="font-family:monospace"> 0.00000000 0.00000000 48.84779829</font></div><div><font style="font-family:monospace">New lattice vectors in old alat:</font></div><div><font style="font-family:monospace"> 1.00000000 0.00000000 0.00000000</font></div><div><font style="font-family:monospace"> 0.00000000 1.50000000 0.00000000</font></div><div><font style="font-family:monospace"> 0.00000000 0.00000000 4.59619400</font></div><div><font style="font-family:monospace">New lattice vectors in new alat:</font></div><div><font style="font-family:monospace"> 1.00000000 0.00000000 0.00000000</font></div><div><font style="font-family:monospace"> 0.00000000 1.50000000 0.00000000</font></div><div><font style="font-family:monospace"> 0.00000000 0.00000000 4.59619400</font></div><div><font style="font-family:monospace">Discrepancy old/new in bohr = 0.000000</font></div><br><div><u></u>--<br><span style="font-size:0.9em;color:gray">Lorenzo Paulatto - Paris<span></span></span><u></u></div><div>On Mar 18 2021, at 10:03 am, Offermans Willem <<a href="mailto:willem.offermans@vito.be" target="_blank">willem.offermans@vito.be</a>> wrote:</div><blockquote><div><div><br></div><div>Dear Quantum Espresso friends,</div><div><br></div><div>In most of my calculations, I’m dealing with metallic slabs, representing</div><div>surfaces, derived from fcc metals, such as (221) or (533).</div><div><br></div><div>In these calculations, I’m dealing with structures with symmetry.</div><div>The single symmetry element is an inversion center. S_2 is the Schönfließ symbol,</div><div>if I recall correctly. </div><div><br></div><div>In the output file of pw.x, I encounter the following note:</div><div><br></div><div><snip></div><div>...</div><div> Message from routine setup:</div><div> using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead</div></div><div>…</div><div></snip></div><div><br></div><div><div>The unitcell is defined as:</div><div><br></div><div><snip></div><div>...</div><div> celldm(1)= 10.627880 celldm(2)= 0.000000 celldm(3)= 0.000000</div><div> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000</div><div><br></div><div> crystal axes: (cart. coord. in units of alat)</div><div> a(1) = ( 1.000000 0.000000 0.000000 ) </div><div> a(2) = ( 0.000000 1.500000 0.000000 ) </div><div> a(3) = ( 0.000000 0.000000 4.596194 ) </div></div><div>…</div><div></snip></div><div><br></div><div>I would like to follow the advice to use the correct ibrav, but I need some help</div><div>to determine the correct ibrav. </div><div><br></div><div>Can someone help me to determine the correct Ibrav?</div><div><br></div><div><br></div><div><br></div><div><br></div><br><div><div><div><div><div><font style="font-size:12px"><font style="font-family:Helvetica">Met vriendelijke groeten,</font></font></div><div><font style="font-size:12px"><font style="font-family:Helvetica">Mit freundlichen Grüßen,</font></font></div><div><font style="font-size:12px"><font style="font-family:Helvetica">With kind regards,</font></font></div><div><br></div><div><br></div><div><font style="font-size:12px"><font style="font-family:Helvetica">Willem Offermans</font></font></div><div><font style="font-size:12px"><font style="font-family:Helvetica">Researcher Electrocatalysis SCT</font></font></div><div><font style="font-size:12px"><font style="font-family:Helvetica">VITO NV | Boeretang 200 | 2400 Mol</font></font></div><div><font style="font-size:12px"><font style="font-family:Helvetica">Phone:+32(0)14335263 Mobile:+32(0)492182073 </font></font></div><div><br></div><div><font style="font-size:12px"><font style="font-family:Helvetica"><a href="https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Flink.getmailspring.com%2Flink%2F2AD46120-DDAD-4F73-91B7-A26C8881CEA0%40getmailspring.com%2F0%3Fredirect%3Dmailto%253AWillem.Offermans%2540Vito.be%26recipient%3DdXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%253D&data=04%7C01%7C%7C0ede0550f7e64c0f1cb908d8ea2c6ed8%7C9e2777ed82374ab992782c144d6f6da3%7C0%7C1%7C637516823855682964%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=Lb1wEO%2FKzG2MuJSR0cu%2BfNjiZOLWaKOa%2F4i%2BkQ6528w%3D&reserved=0" title="mailto:Willem.Offermans@Vito.be" target="_blank">Willem.Offermans@Vito.be</a></font></font></div></div></div></div><br></div><br><div>_______________________________________________</div><div>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)</div><div>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a></div><div><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote><img alt="Sent from Mailspring" style="border: 0px none; width: 0px; height: 0px;" src="https://link.getmailspring.com/open/2AD46120-DDAD-4F73-91B7-A26C8881CEA0@getmailspring.com?me=ca1a67e4&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" width="0" height="0">_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><br></div>_______________________________________________<br>
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