<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class="">Hi Giovanni and Quantum Espresso friends,</div><div class=""><br class=""></div><div class=""><div class=""><br class=""></div><div class="">Thank you for your response. It is very much appreciated.</div><div class=""><br class=""></div><div class="">You are right, by specifying the unit cell in the following</div><div class="">way, the warning message disappeared.</div><div class=""><br class=""></div><div class=""><snip></div><div class="">...</div><div class=""> ibrav = 8</div><div class=""> celldm(1) = 10.6279</div><div class=""> celldm(2) = 1.5</div><div class=""> celldm(3) = 4.5961940777125589086</div></div><div class="">…</div><div class=""></snip></div><div class=""><br class=""></div><div class="">Though, I specified the cell dimensions in Bohr units, but this is </div><div class="">just a detail for this communication.</div><div class=""><br class=""></div><div class="">As bonus, I can now find the following in the output:</div><div class=""><br class=""></div><div class=""><snip></div><div class="">...</div><div class=""><div class=""> point group C_i (-1) </div><div class=""> there are 2 classes</div><div class=""> the character table:</div><div class=""><br class=""></div><div class=""> E i </div><div class="">A_g 1.00 1.00</div><div class="">A_u 1.00 -1.00</div><div class=""><br class=""></div><div class=""> the symmetry operations in each class and the name of the first element:</div><div class=""><br class=""></div><div class=""> E 1</div><div class=""> identity </div><div class=""> i 2</div><div class=""> inversion </div></div><div class="">…</div><div class=""></snip></div><div class=""><br class=""></div><div class="">I wonder whether this is compatible to the following output, obtained in the old fashioned way.</div><div class=""><br class=""></div><div class=""><div class=""><snip></div><div class="">...</div><div class=""> Found symmetry operation: I + ( -0.5000 0.0000 -0.0000)</div><div class=""> This is a supercell, fractional translations are disabled</div><div class=""> Message from routine find_sym:</div><div class=""> Not a group! Trying with lower acceptance parameter...</div><div class=""> Message from routine find_sym:</div><div class=""> Symmetry operations form a group</div></div><div class="">…</div><div class=""></snip></div><div class=""><br class=""></div><div class="">The last line says: "Symmetry operations form a group”.</div><div class="">Great, which group is it?</div><div class=""><br class=""></div><div class=""><br class=""></div><br class=""><div class="">
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<div><br class=""><blockquote type="cite" class=""><div class="">On 18 Mar 2021, at 10:13, Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a>> wrote:</div><br class="Apple-interchange-newline"><div class="">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Here, a list of the ibrav values that you can choose<div class=""><a href="https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.quantum-espresso.org%2FDoc%2FINPUT_PW.html%23idm200&data=04%7C01%7C%7C7db3d1168d674e9bc47b08d8e9ee7e1a%7C9e2777ed82374ab992782c144d6f6da3%7C0%7C1%7C637516557853981073%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=6NM1WCXt2ogavB5wbKfDwv1wmeybmvhrmyyh2PPpEnM%3D&reserved=0" originalsrc="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm200" shash="TCUFGGUFqJlgM5HHlDYCwZEtrEFDlQ5Uq8onBhp6n6n8+3zFcolXHNWcHOeOijlnURE1z/JODMRmQ2tOYKwUDV4MkfH9ujkztjKywteB/5QHvopCGZdyoUqyw+KW8JM4paeZI0BKnYBinoZuf/A9u1X2GTnafKzaKXRdBr1jjSY=" class="">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm200</a></div><div class=""><br class=""></div><div class="">It seems that you have a simple orthorhombic lattice, that should correspond to ibrav = 8.</div><div class="">Than you can specify the variables</div><div class="">a</div><div class="">b</div><div class="">c</div><div class="">as crystal axes lengths in Angstrom units.</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""><div class=""><br class=""><blockquote type="cite" class=""><div class="">On 18 Mar 2021, at 10:03, Offermans Willem <<a href="mailto:willem.offermans@vito.be" class="">willem.offermans@vito.be</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class=""><div class=""><br class=""></div><div class="">Dear Quantum Espresso friends,</div><div class=""><br class=""></div><div class="">In most of my calculations, I’m dealing with metallic slabs, representing</div><div class="">surfaces, derived from fcc metals, such as (221) or (533).</div><div class=""><br class=""></div><div class="">In these calculations, I’m dealing with structures with symmetry.</div><div class="">The single symmetry element is an inversion center. S_2 is the Schönfließ symbol,</div><div class="">if I recall correctly. </div><div class=""><br class=""></div><div class="">In the output file of pw.x, I encounter the following note:</div><div class=""><br class=""></div><div class=""><snip></div><div class="">...</div><div class=""> Message from routine setup:</div><div class=""> using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead</div></div><div class="">…</div><div class=""></snip></div><div class=""><br class=""></div><div class=""><div class="">The unitcell is defined as:</div><div class=""><br class=""></div><div class=""><snip></div><div class="">...</div><div class=""> celldm(1)= 10.627880 celldm(2)= 0.000000 celldm(3)= 0.000000</div><div class=""> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000</div><div class=""><br class=""></div><div class=""> crystal axes: (cart. coord. in units of alat)</div><div class=""> a(1) = ( 1.000000 0.000000 0.000000 ) </div><div class=""> a(2) = ( 0.000000 1.500000 0.000000 ) </div><div class=""> a(3) = ( 0.000000 0.000000 4.596194 ) </div></div><div class="">…</div><div class=""></snip></div><div class=""><br class=""></div><div class="">I would like to follow the advice to use the correct ibrav, but I need some help</div><div class="">to determine the correct ibrav. </div><div class=""><br class=""></div><div class="">Can someone help me to determine the correct Ibrav?</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><br class=""><div class="">
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letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">Met vriendelijke groeten,</div><div style="caret-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; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">Mit freundlichen Grüßen,</div><div style="caret-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; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">With kind regards,</div><div style="caret-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; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br class=""></div><div style="caret-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; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br class=""></div><div style="caret-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; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">Willem Offermans</div><div style="caret-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; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">Researcher Electrocatalysis SCT</div><div style="caret-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; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">VITO NV | Boeretang 200 | 2400 Mol</div><div style="caret-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; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">Phone:+32(0)14335263 Mobile:+32(0)492182073 </div><div style="caret-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; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><br class=""></div><div style="caret-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; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><a href="mailto:Willem.Offermans@Vito.be" class="">Willem.Offermans@Vito.be</a></div></div></div></div><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; 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<div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page:<span class="Apple-converted-space"> </span></span><a href="https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fsites.google.com%2Fview%2Fgiovanni-cantele%2Fhome&data=04%7C01%7C%7C7db3d1168d674e9bc47b08d8e9ee7e1a%7C9e2777ed82374ab992782c144d6f6da3%7C0%7C1%7C637516557853991067%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=3LwrKsdaE9ol%2BicjrppzmUrVfumjyQ%2BOw%2Bm%2FAd2fIMo%3D&reserved=0" originalsrc="https://sites.google.com/view/giovanni-cantele/home" shash="FCXaj2bSwHxaojI6FYIe4IEG8jejljK5yAJxKlMtG9XBQLzCZsC3avUbol/udL44bpthO2IKS0K3tpCSP+lC6IUXfF67BVrSeL/uc9EnGtIxsk+yf6NKX6NAchSKqK0qppyLXiIgrb55o1AYj29Lv3mUlKpmSyVm5p5f02vV0qY=" class="">https://sites.google.com/view/giovanni-cantele/home</a></div>
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