<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="">Dear (please sign your messages, including your affiliation), <div class=""><br class=""></div><div class="">there is no problem in kmesh.pl for non-orthogonal monoclinic systems. </div><div class="">It seems like you are not following correctly the recipe in the user guide.</div><div class="">kmesh.pl should be used to create the list of k-points both for wannier90 and for QE, in order to be sure that they are consistent.</div><div class="">Apparently you are using it only for wannier90, while for QE you are using the automatic 5 5 5 grid.</div><div class="">The inconsistency that emerges is due to the fact that the fourth k-point created by kmesh.pl is outside the BZ but QE folds it back inside.</div><div class="">If you use kmesh.pl to generate an explicit list of k-points to be added to your nscf input, everything should be ok.</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Kind regards,</div><div class="">Marco</div><div class=""><br class=""></div><div class=""><br class=""><div class="">
<div dir="auto" style="background-color: rgb(255, 255, 255); caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); 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; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="background-color: rgb(255, 255, 255); caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); 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; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="background-color: rgb(255, 255, 255); caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); 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; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="background-color: rgb(255, 255, 255); text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px;" class=""><div 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-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;" class=""><font color="#6f6f6f" face="Arial, sans-serif" size="2" class=""><span style="caret-color: rgb(111, 111, 111);" class=""><br class="Apple-interchange-newline">***</span></font></div><div 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-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;" class=""><font color="#6f6f6f" face="Arial, sans-serif" size="2" class=""><span style="caret-color: rgb(111, 111, 111);" class="">Marco Gibertini</span></font></div><div class=""><font color="#6f6f6f" face="Arial, sans-serif" size="2" class="">**********************************************************</font></div><div class=""><font color="#6f6f6f" face="Arial, sans-serif" size="2" class="">Associate Professor of Condensed-Matter Physics</font></div><div class=""><span style="color: rgb(111, 111, 111); font-family: Arial, sans-serif; font-size: 10pt;" class=""><b class="">UNI</b></span><b style="caret-color: rgb(34, 34, 34); color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 12.800000190734863px;" class=""><span style="color: rgb(231, 59, 24); font-family: Arial, sans-serif; font-size: 10pt;" class="">MORE</span></b></div><div class=""><font color="#6f6f6f" face="Arial, sans-serif" size="2" class="">University of Modena and Reggio Emilia, Italy<br class=""></font><span style="color: rgb(111, 111, 111); font-family: Arial, sans-serif; font-size: small;" class="">**********************************************************</span></div></div></div></div></div></div>
</div>
<div><br class=""><blockquote type="cite" class=""><div class="">Il giorno 2 giu 2026, alle ore 04:36, 一世长安繁华尽 <<a href="mailto:2297019091@qq.com" class="">2297019091@qq.com</a>> ha scritto:</div><br class="Apple-interchange-newline"><div class=""><div class="">Dear Wannier90 Developers,<br class="">I am using Quantum ESPRESSO 7.1 + Wannier90 to calculate monoclinic m-HfO₂ with a non-orthogonal unit cell (ibrav=0). I followed the official user guide Appendix A.1 to generate k-points with kmesh.pl, but I get a k-point 4 is wrong error in pw2wannier90.<br class="">1. My QE nscf input (with nosym=.true., noinv=.true.)<br class="">&CONTROL calculation = 'nscf' restart_mode = 'from_scratch' outdir = './tmp' pseudo_dir = './' prefix = 'hfo2_scf' wf_collect = .TRUE. / &SYSTEM ibrav = 0 nat = 12 ntyp = 2 ecutwfc = 80.0 ecutrho = 400.0 occupations = 'smearing' smearing = 'gauss' degauss = 1.0D-9 nosym = .TRUE. noinv=.true. nbnd = 80 / &ELECTRONS conv_thr = 1.0D-8 mixing_beta = 0.3 / ATOMIC_SPECIES Hf 178.49 Hf_ONCV_PBE-1.2.upf O 16.00 O_ONCV_PBE-1.2.upf CELL_PARAMETERS (angstrom) 5.0941750100 0.0000000000 0.0000000000 0.0000000000 5.1506447000 0.0000000000 -0.8761689831 0.0000000000 5.2029534928 ATOMIC_POSITIONS (crystal) O 0.5407102482 0.2743536413 0.0117443256 O 0.9267679105 0.8329482139 0.1581029835 Hf 0.2964816700 0.0449068930 0.2196121225 Hf 0.7253781402 0.5380476866 0.2802104172 O 0.0656911493 0.3147648608 0.3460114403 O 0.4500930639 0.7529668907 0.4845099501 O 0.5720354001 0.2449214857 0.5378973073 O 0.9373617380 0.6765659775 0.6446066286 Hf 0.2648245966 0.4657810453 0.7144970546 Hf 0.7129856771 0.9508095845 0.7838205843 O 0.0668449565 0.1562139360 0.8414187512 O 0.4441759530 0.7523384683 0.9964560835 K_POINTS automatic 5 5 5 0 0 0<br class="">2. I generated k-points using kmesh.pl:<br class="">3. Error from pw2wannier90<br class="">Program PW2WANNIER v.7.1 starts on 1Jun2026 at 11:54:25<br class="">Reading xml data from directory: ./tmp/hfo2_scf.save/<br class="">- Real lattice is ok<br class="">- Reciprocal lattice is ok<br class="">Something wrong!<br class="">k-point 4 is wrong<br class="">0.000000000000000E+000 0.000000000000000E+000 0.587455761468897<br class="">0.000000000000000E+000 0.000000000000000E+000 -0.391637174312598<br class="">Error in routine pw2wannier90 (4):<br class="">problems with k-points<br class="">stopping ...<br class="">My key questions:<br class="">The official user guide Appendix A.1 says:<br class="">"We suggest to always use this utility (kmesh.pl) to generate the k grids".<br class="">But it does NOT mention that kmesh.pl is incompatible with non-orthogonal / monoclinic lattices.<br class="">Why does this error happen?<br class="">If I MUST keep the begin kpoints block in my .win file (instead of only using mp_grid), what is the correct, standard way to get the k-point list for a non-orthogonal monoclinic system like m-HfO₂?<br class="">Should I extract k-points directly from QE output XML instead of using kmesh.pl?<br class="">Thank you very much for your help!<br class="">_______________________________________________<br class="">Wannier mailing list<br class=""><a href="mailto:Wannier@lists.quantum-espresso.org" class="">Wannier@lists.quantum-espresso.org</a><br class="">https://www.google.com/url?q=https://lists.quantum-espresso.org/mailman/listinfo/wannier&source=gmail-imap&ust=1780972637000000&usg=AOvVaw212fdftAj9Wp-mUHQ6yiDj<br class=""></div></div></blockquote></div><br class=""></div></body></html>