<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 Lorenzo and Quantum Espresso friends,</div><div class=""><br class=""></div><div class="">I had verbosity=‘high’ in my input file, but I could not find anything about point group.</div><div class=""><br class=""></div><div class="">Even now, the message about finding symmetry, as shown below, __disappeared__:</div><div class=""><br class=""></div><div class=""><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><div class=""><br class=""></div><div class="">The header of the output looks like:</div><div class=""><br class=""></div><div class=""><snip></div><div class=""><br class=""></div><div class=""><div class=""> Program PWSCF v.6.3 starts on 19Mar2021 at 14:25: 5 </div><div class=""><br class=""></div><div class=""> This program is part of the open-source Quantum ESPRESSO suite</div><div class=""> for quantum simulation of materials; please cite</div><div class=""> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div class=""> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</div><div class=""> URL <a href="http://www.quantum-espresso.org" class="">http://www.quantum-espresso.org</a>", </div><div class=""> in publications or presentations arising from this work. More details at</div><div class=""> <a href="http://www.quantum-espresso.org/quote" class="">http://www.quantum-espresso.org/quote</a></div><div class=""><br class=""></div><div class=""> Parallel version (MPI & OpenMP), running on 56 processor cores</div><div class=""> Number of MPI processes: 28</div><div class=""> Threads/MPI process: 2</div><div class=""><br class=""></div><div class=""> MPI processes distributed on 1 nodes</div><div class=""> K-points division: npool = 28</div><div class=""> Reading input from pt.pwi</div><div class="">Warning: card &CELL ignored</div><div class="">Warning: card / ignored</div><div class=""><br class=""></div><div class=""> Current dimensions of program PWSCF are:</div><div class=""> Max number of different atomic species (ntypx) = 10</div><div class=""> Max number of k-points (npk) = 40000</div><div class=""> Max angular momentum in pseudopotentials (lmaxx) = 3</div><div class=""> file Pt.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized</div><div class=""><br class=""></div><div class=""> Subspace diagonalization in iterative solution of the eigenvalue problem:</div><div class=""> a serial algorithm will be used</div><div class=""><br class=""></div><div class=""> </div><div class=""> G-vector sticks info</div><div class=""> --------------------</div><div class=""> sticks: dense smooth PW G-vecs: dense smooth PW</div><div class=""> Sum 12949 3239 887 4157221 519535 74035</div><div class=""> </div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""> bravais-lattice index = 0</div><div class=""> lattice parameter (alat) = 10.6279 a.u.</div><div class=""> unit-cell volume = 8276.1733 (a.u.)^3</div><div class=""> number of atoms/cell = 38</div><div class=""> number of atomic types = 1</div><div class=""> number of electrons = 379.00</div></div><div class="">…</div><div class=""></snip></div><div class=""><br class=""></div><div class="">It is not important to me, since there is information about the symmetry elements a bit</div><div class="">further down in the output:</div><div class=""><br class=""></div><div class=""><snip></div><div class="">….</div><div class=""><div class=""> 2 Sym. Ops., with inversion, found ( 1 have fractional translation)</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""> s frac. trans.</div><div class=""><br class=""></div><div class=""> isym = 1 identity </div><div class=""><br class=""></div><div class=""> cryst. s( 1) = ( 1 0 0 )</div><div class=""> ( 0 1 0 )</div><div class=""> ( 0 0 1 )</div><div class=""><br class=""></div><div class=""> cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )</div><div class=""> ( 0.0000000 1.0000000 0.0000000 )</div><div class=""> ( 0.0000000 0.0000000 1.0000000 )</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""> isym = 2 inversion </div><div class=""><br class=""></div><div class=""> cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 )</div><div class=""> ( 0 -1 0 ) ( 0.0000000 )</div><div class=""> ( 0 0 -1 ) ( 0.0000000 )</div><div class=""><br class=""></div><div class=""> cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )</div><div class=""> ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )</div><div class=""> ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )</div><div class="">...</div><div class=""></snip></div><div class=""><br class=""></div></div><div class="">It seems to me that the different outputs are triggered one way or the other.</div><div class="">Though I don’t know how to control this yet.</div><div class=""><br class=""></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 19 Mar 2021, at 12:08, Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" class="">paulatz@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><br class=""><blockquote class=""><div class=""><img class="mailspring-open" alt="Sent from Mailspring" width="0" height="0" style="border:0; width:0; height:0;" src="https://link.getmailspring.com/open/1B9D9B5B-61DC-4C77-A889-E2911CD461A6@getmailspring.com?me=ca1a67e4&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D"><div class="gmail_quote"><blockquote class=""><div class=""><div class="">The last line says: "Symmetry operations form a group”.</div><div class=""><div class="">Great, which group is it?</div></div></div></blockquote></div></div></blockquote><div class=""><div class="gmail_quote"><div class=""><div class=""><br class=""><div class="">It should be written on output if you use verbosity="high"</div></div></div></div></div></div></blockquote><blockquote type="cite" class=""><div class=""><br class=""><div class=""><signature id="local-80497166-1ed1" class="">--<br class=""><span style="font-size:0.9em;color:gray;" class="">Lorenzo Paulatto - Paris<span class=""></span></span></signature></div><div class="gmail_quote_attribution">On Mar 19 2021, at 11:48 am, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> wrote:</div><blockquote class=""><div class=""><div class="">On Fri, Mar 19, 2021 at 11:05 AM Offermans Willem <<a href="https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Flink.getmailspring.com%2Flink%2F1B9D9B5B-61DC-4C77-A889-E2911CD461A6%40getmailspring.com%2F0%3Fredirect%3Dmailto%253Awillem.offermans%2540vito.be%26recipient%3DdXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%253D&data=04%7C01%7C%7C2a4b9ca7ce3043022ab908d8eac769aa%7C9e2777ed82374ab992782c144d6f6da3%7C0%7C1%7C637517489499153273%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=uNkzmV43MEsGSOSYdcnclpYh5MO0swfIEPX9N5Bcrbk%3D&reserved=0" originalsrc="https://link.getmailspring.com/link/1B9D9B5B-61DC-4C77-A889-E2911CD461A6@getmailspring.com/0?redirect=mailto%3Awillem.offermans%40vito.be&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" shash="ZrHHrsflqSaJ1gvThpYIKAS3h4QpRn0RU7szPVUffhDSePxHTfK+m9TTPV+jSxjK1J85vZeAQ4tTcYfQaGclDSXrSsYyYVTvi4wXRkBlYurBinSNopiXwF3WEILSAdR233gtFKhqZMrO8BleoLlzfDe+rvzt1GZsAto9dkmRf9w=" title="mailto:willem.offermans@vito.be" class="">willem.offermans@vito.be</a>> wrote:</div><div class=""><br class=""></div><div class="gmail_quote"><blockquote class=""><div class=""><div class="">The last line says: "Symmetry operations form a group”.</div><div class=""><div class="">Great, which group is it?</div></div></div></blockquote><div class=""><br class=""></div><div class=""><div class="">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.</div></div><div class=""><br class=""></div><div class=""><div class="">Paolo</div></div><div class=""><br class=""></div><blockquote class=""><div class=""><br class=""><div class=""><div class=""><div class=""><div class=""><div class=""><font style="font-size:12px" class=""><font style="font-family:Helvetica" class="">Met vriendelijke groeten,</font></font></div><div class=""><font style="font-size:12px" class=""><font style="font-family:Helvetica" class="">Mit freundlichen Grüßen,</font></font></div><div class=""><font style="font-size:12px" class=""><font style="font-family:Helvetica" class="">With kind regards,</font></font></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><font style="font-size:12px" class=""><font style="font-family:Helvetica" class="">Willem Offermans</font></font></div><div class=""><font style="font-size:12px" class=""><font style="font-family:Helvetica" class="">Researcher Electrocatalysis SCT</font></font></div><div class=""><font style="font-size:12px" class=""><font style="font-family:Helvetica" class="">VITO NV | Boeretang 200 | 2400 Mol</font></font></div><div class=""><font style="font-size:12px" class=""><font style="font-family:Helvetica" class="">Phone:+32(0)14335263 Mobile:+32(0)492182073 </font></font></div><div class=""><br class=""></div><div class=""><font style="font-size:12px" class=""><font style="font-family:Helvetica" class=""><a href="mailto:Willem.Offermans@Vito.be" title="mailto:Willem.Offermans@Vito.be" class="">Willem.Offermans@Vito.be</a></font></font></div></div></div></div><br class=""></div><div class=""><br class=""><blockquote class=""><div class="">On 18 Mar 2021, at 17:39, Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" title="mailto:paulatz@gmail.com" class="">paulatz@gmail.com</a>> wrote:</div><br class=""><div class=""><div class="">Oddly enoughm the scan_ibrav.x little program does not work in your case (I'm fixing it), but cell2ibrav does:</div><div class=""><font style="font-family:monospace" class=""><span style="color:rgb(255, 0, 135)" class="">$</span></font><font style="font-family:monospace" class=""> PW/tools/cell2ibrav.x </font></div><div class=""><font style="font-family:monospace" class="">Enter the lattice vectors (one per line)</font></div><div class=""><font style="font-family:monospace" class="">1.000000 0.000000 0.000000</font></div><div class=""><font style="font-family:monospace" class="">0.000000 1.500000 0.000000</font></div><div class=""><font style="font-family:monospace" class="">0.000000 0.000000 4.596194</font></div><div class=""><font style="font-family:monospace" class="">Enter alat (or 'x' to skip if axis are in bohr)</font></div><div class=""><font style="font-family:monospace" class="">10.627880</font></div><div class=""><font style="font-family:monospace" class="">ibrav = 8</font></div><div class=""><font style="font-family:monospace" class="">celldm(1) = 10.62788000</font></div><div class=""><font style="font-family:monospace" class="">celldm(2) = 1.50000000</font></div><div class=""><font style="font-family:monospace" class="">celldm(3) = 4.59619400</font></div><div class=""><font style="font-family:monospace" class="">New lattice vectors in bohr:</font></div><div class=""><font style="font-family:monospace" class=""> 10.62788000 0.00000000 0.00000000</font></div><div class=""><font style="font-family:monospace" class=""> 0.00000000 15.94182000 0.00000000</font></div><div class=""><font style="font-family:monospace" class=""> 0.00000000 0.00000000 48.84779829</font></div><div class=""><font style="font-family:monospace" class="">New lattice vectors in old alat:</font></div><div class=""><font style="font-family:monospace" class=""> 1.00000000 0.00000000 0.00000000</font></div><div class=""><font style="font-family:monospace" class=""> 0.00000000 1.50000000 0.00000000</font></div><div class=""><font style="font-family:monospace" class=""> 0.00000000 0.00000000 4.59619400</font></div><div class=""><font style="font-family:monospace" class="">New lattice vectors in new alat:</font></div><div class=""><font style="font-family:monospace" class=""> 1.00000000 0.00000000 0.00000000</font></div><div class=""><font style="font-family:monospace" class=""> 0.00000000 1.50000000 0.00000000</font></div><div class=""><font style="font-family:monospace" class=""> 0.00000000 0.00000000 4.59619400</font></div><div class=""><font style="font-family:monospace" class="">Discrepancy old/new in bohr = 0.000000</font></div><br class=""><div class=""><div class="">--</div><div class=""><span style="color:gray" class=""><font style="font-size:0.9em" class="">Lorenzo Paulatto - Paris</font></span></div></div><div class="">On Mar 18 2021, at 10:03 am, Offermans Willem <<a href="mailto:willem.offermans@vito.be" title="mailto:willem.offermans@vito.be" class="">willem.offermans@vito.be</a>> wrote:</div><blockquote 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=""><div class=""><div class=""><div class=""><div class=""><font style="font-size:12px" class=""><font style="font-family:Helvetica" class="">Met vriendelijke groeten,</font></font></div><div class=""><font style="font-size:12px" class=""><font style="font-family:Helvetica" class="">Mit freundlichen Grüßen,</font></font></div><div class=""><font style="font-size:12px" class=""><font style="font-family:Helvetica" class="">With kind regards,</font></font></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><font style="font-size:12px" class=""><font style="font-family:Helvetica" class="">Willem Offermans</font></font></div><div class=""><font style="font-size:12px" class=""><font style="font-family:Helvetica" class="">Researcher Electrocatalysis SCT</font></font></div><div class=""><font style="font-size:12px" class=""><font style="font-family:Helvetica" class="">VITO NV | Boeretang 200 | 2400 Mol</font></font></div><div class=""><font style="font-size:12px" class=""><font style="font-family:Helvetica" class="">Phone:+32(0)14335263 Mobile:+32(0)492182073 </font></font></div><div class=""><br class=""></div><div class=""><font style="font-size:12px" class=""><font style="font-family:Helvetica" class=""><a 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Scienze Matematiche Informatiche e Fisiche,</div><div class="">Univ. Udine, via delle Scienze 206, 33100 Udine, Italy</div><div class="">Phone +39-0432-558216, fax +39-0432-558222</div><br class=""></div></div></div></div></div></div><div class="">_______________________________________________</div><div class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" class="">www.max-centre.eu</a>)</div><div class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a></div><div class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote>_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" class="">www.max-centre.eu</a>)<br class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><br class=""></body></html>