<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Carlos and Quantum Espresso friends,<br class=""><br class="">I’m very happy to help you as I am grateful to the support <br class="">I receive from this mailing list.<br class=""><br class="">However, I have a small request to you.<br class="">Could you elaborate a bit on exactly what you did.<br class=""><br class="">As far as I understood you created the file, let’s say <br class="">“thermo.inp” with the following content:<br class=""><br class=""><snip><br class=""><div class="">&INPUT_THERMO<br class=""> find_ibrav=.TRUE.<br class=""> what='scf',<br class=""> /<br class=""></div></snip><div class=""><br class=""></div><div class="">Then you ran `thermo_pw < thermo.inp` and you received</div><div class="">correct ibrav, celldm, and atomic positions referred to allat.</div><div class=""><br class=""></div><div class="">Is the above correct?</div><div class="">How did you “use a pw.x input file”?<br class=""><br class="">Your reference does not provide this info either.<br class=""><br class=""><br class=""><div class="">Met vriendelijke groeten,<br class="">Mit freundlichen Grüßen,<br class="">With kind regards,<br class=""><br class=""><br class="">Willem Offermans<br class="">Researcher Electrocatalysis SCT<br class="">VITO NV | Boeretang 200 | 2400 Mol<br class="">Phone:+32(0)14335263 Mobile:+32(0)492182073 <br class=""><br class=""><a href="mailto:Willem.Offermans@Vito.be" class="">Willem.Offermans@Vito.be</a><br class=""><span style="caret-color: rgb(0, 0, 0); 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;"><br class="Apple-interchange-newline" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;"><span><img apple-inline="yes" id="9EAB2BB9-BB7D-4A91-A201-73494FBA3023" src="cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D@vito.local" class=""></span>
</span></span><br class=""></div><br class=""><blockquote type="cite" class="">On 23 Mar 2021, at 18:12, Carlos Reis <<a href="mailto:carlos.loia.reis@gmail.com" class="">carlos.loia.reis@gmail.com</a>> wrote:<br class=""><br class="">Dear Willem <br class=""><br class="">Thank you very much for your suggestion of themo_pw.<br class=""><br class="">This package has a nice feature that does exactly what I want.<br class=""><br class="">I ran thermo_pw with this control file<br class=""><br class="">&INPUT_THERMO<br class=""> find_ibrav=.TRUE.<br class=""> what='scf',<br class=""> /<br class=""><br class="">using a pw.x input file with ibrav=0 , unit cell vectors and atomic positions referred to original vectors<br class="">(which is what I have) the program outputs the correct ibrav, celldm, and atomic positions referred to allat.<br class=""><br class="">so apparently it solves my problem!<br class=""><br class="">described here<br class=""><br class=""><a href="https://people.sissa.it/~dalcorso/thermo_pw/tutorial/node4.html" class="">https://people.sissa.it/~dalcorso/thermo_pw/tutorial/node4.html</a><br class=""><br class="">Best regards,<br class="">Carlos Reis.<br class=""><br class=""><br class=""><br class="">On Tue, Mar 23, 2021 at 11:00 AM Offermans Willem <willem.offermans@vito.be> wrote:<br class="">Dear Carlos and Quantum Espresso friends,<br class=""><br class="">In the past, I had severe problems with symmetry detection by Quantum Espresso.<br class="">I’m studying stepped surfaces, such as Pt(221) and Pt(533) with S_2 symmetry.<br class="">Depending on how I define the unit cell and the positions of the slab atoms therein,<br class="">QE could or could not detect right symmetry.<br class=""><br class="">Someone pointed out to use gener_3d_slab tool from thermo_pw to generate<br class="">the structures. Indeed, the structures generated by gener_3d_slab are better<br class="">handled by QE with respect to symmetry detection, but it is not 100% user proof.<br class="">Even now, I have systems where I start with relaxing a structure with S2 symmetry, <br class="">but loosing the symmetry upon restarts of the calculations. In the latter case, I need<br class="">to redefine the positions of the slab atoms to regenerate the right symmetry.<br class=""><br class="">B.t.w. thermo_pw is located here:<br class=""><br class="">https://github.com/dalcorso/thermo_pw <br class=""><br class=""><br class=""><br class=""><br class="">Met vriendelijke groeten,<br class="">Mit freundlichen Grüßen,<br class="">With kind regards,<br class=""><br class=""><br class="">Willem Offermans<br class="">Researcher Electrocatalysis SCT<br class="">VITO NV | Boeretang 200 | 2400 Mol<br class="">Phone:+32(0)14335263 Mobile:+32(0)492182073 <br class=""><br class="">Willem.Offermans@Vito.be<br class=""><br class=""><span id="cid:178600bdfaa605dda611"><vito.jpg></span><br class=""><br class=""><blockquote type="cite" class="">On 23 Mar 2021, at 10:45, Carlos Reis <carlos.loia.reis@gmail.com> wrote:<br class=""><br class="">Dear Paolo<br class=""><br class="">Thank you very much for your feedback.<br class=""><br class="">Is there any tool that I can use to convert the unit cell vectors and atomic positions in a format so that q-e recognize the correct symmetry and generates the appropriate input for q-e?<br class=""><br class="">Best regards,<br class="">Carlos Reis.<br class=""><br class=""><br class="">On Mon, Mar 22, 2021 at 8:50 PM Paolo Giannozzi <p.giannozzi@gmail.com> wrote:<br class="">Well, no, it's the same problem that was reported some time ago. Your lattice has a higher symmetry (tetragonal I) than triclinic (ibrav=14):<br class=""> ibrav = 7, celldm(1) = 16.22739617, celldm(3) = 0.6324556<br class="">corresponding to crystal axes (alat units)<br class=""> a(1) = ( 0.500000 -0.500000 0.316228 )<br class=""> a(2) = ( 0.500000 0.500000 0.316228 )<br class=""> a(3) = ( -0.500000 -0.500000 0.316228 )<br class="">with atomic positions (no warranty):<br class="">ATOMIC_POSITIONS {alat}<br class=""> Si 0.0000000 0.0000000 0.0000000<br class=""> Si 0.4000000 0.8000000 0.0000000<br class=""> Si 0.6000000 0.2000000 0.0000000<br class=""> Si 0.2000000 0.4000000 0.0000000<br class=""> Si 1.0000000 0.5000000 0.1581139<br class=""> Si 0.6000000 0.7000000 0.1581139<br class=""> Si 0.4000000 0.3000000 0.1581139<br class=""> Si 0.2000000 -0.1000000 0.1581139<br class=""> C 0.8000000 0.6000000 0.0000000<br class=""> C 0.8000000 0.1000000 0.1581139<br class=""><br class="">The symmetry searching algorithm detects one symmetry, in addition to the identity, and this is compatible with the FFT grid computed for the tetragonal I lattice (48 48 48: the three lattice vectors have the same length), but not for the triclinic lattice (60 60 48: two vectors have the same length, different from the third).<br class=""><br class="">Paolo<br class=""><br class="">On Mon, Mar 22, 2021 at 9:35 AM Paolo Giannozzi <p.giannozzi@gmail.com> wrote:<br class="">Very strange. I have opened an item in the "Issues" section:<br class=""> https://gitlab.com/QEF/q-e/-/issues/301<br class="">Paolo<br class=""><br class="">On Tue, Mar 16, 2021 at 7:26 PM Carlos Reis <carlos.loia.reis@gmail.com> wrote:<br class="">Hello<br class=""><br class="">I use this file to perform a scf calculation<br class=""><br class="">&CONTROL<br class=""> calculation = 'scf',<br class=""> pseudo_dir = '.',<br class=""> wf_collect = .true.,<br class="">/<br class="">&SYSTEM<br class=""> ibrav = 14,<br class=""> celldm(1) = 16.22739617<br class=""> celldm(2) = 1.00000000<br class=""> celldm(3) = 0.77459667<br class=""> celldm(4) = 0.64549723<br class=""> celldm(5) = 0.64549723<br class=""> nat = 10 ,<br class=""> ntyp = 2 ,<br class=""> nbnd = 28 ,<br class=""> ecutwfc = 30.000 ,<br class="">/<br class="">&ELECTRONS<br class=""> diagonalization = 'david',<br class="">/<br class="">ATOMIC_SPECIES<br class="">Si 28.085500 Si.UPF<br class="">C 12.011000 C.UPF<br class="">ATOMIC_POSITIONS {crystal}<br class=""> Si -0.00000000 -0.00000000 0.00000000<br class=""> Si 0.40000000 0.80000000 0.00000000<br class=""> Si 0.60000000 0.20000000 0.00000000<br class=""> Si 0.20000000 0.40000000 0.00000000<br class=""> Si 0.75000000 0.25000000 0.50000000<br class=""> Si 0.35000000 0.45000000 0.50000000<br class=""> Si 0.15000000 0.05000000 0.50000000<br class=""> Si -0.05000000 -0.35000000 0.50000000<br class=""> C 0.80000000 0.60000000 0.00000000<br class=""> C 0.55000000 -0.15000000 0.50000000<br class="">K_POINTS {automatic}<br class=""> 4 4 4 1 1 1<br class=""><br class="">and then I run ph.x with this input file:<br class=""><br class="">--<br class="">&inputph<br class=""> prefix = 'pwscf',<br class=""> epsil = .false.,<br class=""> fildyn = 'pwscf.dyn',<br class=""> ldisp = .true.<br class=""> fildvscf = 'dvscf'<br class=""> nq1=1,<br class=""> nq2=1,<br class=""> nq3=1,<br class=""> /<br class=""><br class=""> Program PHONON v.6.7MaX starts on 16Mar2021 at 17:18:57<br class=""><br class=""> This program is part of the open-source Quantum ESPRESSO suite<br class=""> for quantum simulation of materials; please cite<br class=""> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br class=""> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br class=""> URL http://www.quantum-espresso.org",<br class=""> in publications or presentations arising from this work. More details at<br class=""> http://www.quantum-espresso.org/quote<br class=""><br class=""> Parallel version (MPI), running on 16 processors<br class=""><br class=""> MPI processes distributed on 1 nodes<br class=""> K-points division: npool = 16<br class=""> Waiting for input...<br class=""> Reading input from standard input<br class=""><br class=""> Reading xml data from directory:<br class=""><br class=""> ./pwscf.save/<br class=""> file C.UPF: wavefunction(s) 3d renormalized<br class=""><br class=""> IMPORTANT: XC functional enforced from input :<br class=""> Exchange-correlation= PZ<br class=""> ( 1 1 0 0 0 0 0)<br class=""> Any further DFT definition will be discarded<br class=""> Please, verify this is what you really want<br class=""><br class=""><br class=""> G-vector sticks info<br class=""> --------------------<br class=""> sticks: dense smooth PW G-vecs: dense smooth PW<br class=""> Sum 2521 2521 821 30009 30009 5631<br class=""><br class=""> Reading collected, re-writing distributed wavefunctions<br class=""><br class=""><br class=""> Dynamical matrices for ( 1, 1, 1) uniform grid of q-points<br class=""> ( 1 q-points):<br class=""> N xq(1) xq(2) xq(3)<br class=""> 1 0.000000000 0.000000000 0.000000000<br class=""><br class=""> Saving dvscf to file. Distribute only q points, not irreducible represetations.<br class=""><br class=""> Calculation of q = 0.0000000 0.0000000 0.0000000<br class=""> warning: symmetry operation # 2 not compatible with FFT grid.<br class=""> 1 0 0<br class=""> 0 1 0<br class=""> 1 1 -1<br class=""><br class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class=""><br class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class=""> Error in routine phq_setup (1):<br class=""> FFT grid incompatible with symmetry<br class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class=""><br class=""><br class="">Is there any way to easily fix this? should I have to manually specify nr1, nr2, nr3?<br class=""><br class="">Any help is appreciated.<br class=""><br class="">Best regards,<br class="">Carlos Reis.<br class=""><br class=""><br class=""><br class="">_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br class="">users mailing list users@lists.quantum-espresso.org<br class="">https://lists.quantum-espresso.org/mailman/listinfo/users<br class=""><br class=""><br class="">-- <br class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br class="">Phone +39-0432-558216, fax +39-0432-558222<br class=""><br class=""><br class=""><br class="">-- <br class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br class="">Phone +39-0432-558216, fax +39-0432-558222<br class=""><br class="">_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br class="">users mailing list users@lists.quantum-espresso.org<br class="">https://lists.quantum-espresso.org/mailman/listinfo/users<br class="">_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br class="">users mailing list users@lists.quantum-espresso.org<br class="">https://lists.quantum-espresso.org/mailman/listinfo/users<br class=""></blockquote><br class="">_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br class="">users mailing list users@lists.quantum-espresso.org<br class="">https://lists.quantum-espresso.org/mailman/listinfo/users<br class="">_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br class="">users mailing list users@lists.quantum-espresso.org<br class="">https://lists.quantum-espresso.org/mailman/listinfo/users<br class=""></blockquote><br class=""></div></body></html>