<html><head><meta http-equiv="content-type" content="text/html; charset=us-ascii"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">I am no expert but try nosym=.true.<div><br></div><div>Cheers,</div><div>Vahid</div><div><br></div><div>Vahid Askarpour</div><div>Department of Physics and Atmospheric Science</div><div>Dalhousie University</div><div>Halifax, NS</div><div>CANADA<br><div><br><blockquote type="cite"><div>On Sep 28, 2024, at 9:26 AM, wangzongyi@mail.ustc.edu.cn wrote:</div><br class="Apple-interchange-newline"><div><meta charset="UTF-8"><div class="default-font-1727519972282" dir="ltr" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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;"><div style="margin: 0px; font-size: 14px;">Dear experts</div><div style="margin: 0px; font-size: 14px;"> I am using QE to generate .nnkp file for Wannier90 calculation. However, I met some problem.</div><div style="margin: 0px; font-size: 14px;"> I did my calculation in the following procedures</div><p style="margin: 0px; font-size: 14px;"> </p><div style="margin: 0px; font-size: 14px;"> <span>mpirun -np 32 pw.x < scf.in > scf.out</span></div><div style="margin: 0px; font-size: 14px;"> <span>mpirun -np 32 pw.x < nscf.in > nscf.out</span></div><div style="margin: 0px; font-size: 14px;"><span> <span>srun --mpi=pmi2 wannier90.x -pp VSe2</span></span></div><div style="margin: 0px; font-size: 14px;"><span><span> </span></span><span>mpirun -np 1 pw2wannier90.x < pw2wan.in > pw2wan.out</span></div><div style="margin: 0px; font-size: 14px;"><br></div><div style="margin: 0px; font-size: 14px;"><span> When I finished the forth step, the program shows the following error:</span></div><div style="margin: 0px; font-size: 14px;"><br></div><div style="margin: 0px; font-size: 14px;"><span><strong>Something wrong! </strong></span></div><div style="margin: 0px;"><strong><br></strong></div><div style="margin: 0px;"><strong><span> numk= 864 iknum= 3558</span></strong></div><div style="margin: 0px;"><strong><br></strong></div><div style="margin: 0px;"><strong><span> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></strong></div><div style="margin: 0px;"><strong><br></strong></div><div style="margin: 0px;"><strong><span> Error in routine pw2wannier90 (864):</span></strong></div><div style="margin: 0px;"><strong><br></strong></div><div style="margin: 0px;"><strong><span> Wrong number of k-points</span></strong></div><div style="margin: 0px;"><strong><br></strong></div><div style="margin: 0px;"><strong><span> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></strong><span></span></div><div style="margin: 0px;"><br></div><div style="margin: 0px; font-size: 14px;"> I don't know what happened , my nscf.in file is shown in the following lines<br></div><div style="margin: 0px; font-size: 14px;"><br></div><div style="margin: 0px;"><strong>&CONTROL</strong></div><div style="margin: 0px;"><strong> calculation = 'scf'</strong></div><div style="margin: 0px;"><strong> etot_conv_thr = 3.0000000000d-05</strong></div><div style="margin: 0px;"><strong> forc_conv_thr = 1.0000000000d-04</strong></div><div style="margin: 0px;"><strong> outdir = './out/'</strong></div><div style="margin: 0px;"><strong> prefix = 'VSe2'</strong></div><div style="margin: 0px;"><strong> pseudo_dir = '../pseudo/'</strong></div><div style="margin: 0px;"><strong> tprnfor = .true.</strong></div><div style="margin: 0px;"><strong> tstress = .true.</strong></div><div style="margin: 0px;"><strong> verbosity = 'high'</strong></div><div style="margin: 0px;"><strong>/</strong></div><div style="margin: 0px;"><strong>&SYSTEM</strong></div><div style="margin: 0px;"><strong> degauss = 1.4699723600d-02</strong></div><div style="margin: 0px;"><strong> ecutrho = 4.8000000000d+02</strong></div><div style="margin: 0px;"><strong> ecutwfc = 5.5000000000d+01</strong></div><div style="margin: 0px;"><strong> ibrav = 0</strong></div><div style="margin: 0px;"><strong> nat = 3</strong></div><div style="margin: 0px;"><strong> nbnd=50</strong></div><div style="margin: 0px;"><strong> nosym = .false.</strong></div><div style="margin: 0px;"><strong> ntyp = 2</strong></div><div style="margin: 0px;"><strong> occupations = 'smearing'</strong></div><div style="margin: 0px;"><strong> smearing = 'cold'</strong></div><div style="margin: 0px;"><strong>/</strong></div><div style="margin: 0px;"><strong>&ELECTRONS</strong></div><div style="margin: 0px;"><strong> conv_thr = 6.0000000000d-10</strong></div><div style="margin: 0px;"><strong> electron_maxstep = 80</strong></div><div style="margin: 0px;"><strong> mixing_beta = 4.0000000000d-01</strong></div><div style="margin: 0px;"><strong>/</strong></div><div style="margin: 0px;"><strong>ATOMIC_SPECIES</strong></div><div style="margin: 0px;"><strong>Se 78.96 Se.pbe-dn-rrkjus_psl.1.0.0.UPF</strong></div><div style="margin: 0px;"><strong>V 50.9415 V.pbe-spnl-rrkjus_psl.1.0.0.UPF</strong></div><div style="margin: 0px;"><strong>ATOMIC_POSITIONS crystal</strong></div><div style="margin: 0px;"><strong>V 0.0000000000 0.0000000000 0.0000000000 </strong></div><div style="margin: 0px;"><strong>Se 0.6666700000 0.3333300000 0.74836601 </strong></div><div style="margin: 0px;"><strong>Se 0.3333300000 0.6666700000 0.25163399 </strong></div><div style="margin: 0px;"><strong>K_POINTS crystal</strong></div><div style="margin: 0px;"><strong>864</strong></div><div style="margin: 0px;"><strong> 0.00000000 0.00000000 0.00000000 1.157407e-03</strong></div><div style="margin: 0px;"><strong> (the following lines about K points is hidden since it is wordy)</strong></div><div style="margin: 0px;"><strong>CELL_PARAMETERS angstrom</strong></div><div style="margin: 0px;"><strong> 3.2400000000 0.0000000000 0.0000000000</strong></div><div style="margin: 0px;"><strong> -1.6200000000 2.8059223083 0.0000000000</strong></div><div style="margin: 0px;"><strong> 0.0000000000 0.0000000000 6.1200000000</strong></div><div><br></div><div style="margin: 0px; font-size: 14px;"> and my<span class="Apple-converted-space"> </span><a href="http://vse2.win/">VSe2.win</a><span class="Apple-converted-space"> </span>file is written as:</div><div style="margin: 0px; font-size: 14px;"><br></div><div style="margin: 0px; font-size: 14px;"><br></div><div style="margin: 0px; font-size: 14px;"><span><strong>num_wann = 11</strong></span></div><div style="margin: 0px;"><strong><span>num_bands = 50</span><br></strong></div><div style="margin: 0px;"><strong><br></strong></div><div style="margin: 0px;"><strong><span>dis_num_iter=1000</span></strong><br></div><div style="margin: 0px;"><strong><span>num_iter=0</span><br></strong></div><div style="margin: 0px;"><strong><span>iprint=2</span><br></strong></div><div style="margin: 0px;"><strong><br></strong></div><div style="margin: 0px;"><strong><span>!min of outer window</span></strong><br></div><div style="margin: 0px;"><strong><span>dis_win_min = 5</span><br></strong></div><div style="margin: 0px;"><strong><span>dis_win_max = 15</span><br></strong></div><div style="margin: 0px;"><strong><br></strong></div><div style="margin: 0px;"><strong><span>!inner -</span></strong><br></div><div style="margin: 0px;"><strong><span>dis_froz_min = 5</span><br></strong></div><div style="margin: 0px;"><strong><span>dis_froz_max = 15</span><br></strong></div><div style="margin: 0px;"><strong><span>!hr_plot =.true.</span><br></strong></div><div style="margin: 0px;"><strong><span>write_hr=.true.</span><br></strong></div><div style="margin: 0px;"><strong><br></strong></div><div style="margin: 0px;"><strong><span>begin atoms_frac</span></strong><br></div><div style="margin: 0px;"><strong><span>V 0.0000000000 0.0000000000 0.0000000000 </span><br></strong></div><div style="margin: 0px;"><strong><span>Se 0.6666700000 0.3333300000 0.74836601 </span><br></strong></div><div style="margin: 0px;"><strong><span>Se 0.3333300000 0.6666700000 0.25163399 </span><br></strong></div><div style="margin: 0px;"><strong><span>end atoms_frac</span><br></strong></div><div style="margin: 0px;"><strong><br></strong></div><div style="margin: 0px;"><strong><span>guiding_centres = .true.</span></strong></div><div style="margin: 0px;"><strong><br></strong></div><div style="margin: 0px;"><strong><span>begin projections</span></strong></div><div style="margin: 0px;"><strong><span>V : d</span><br></strong></div><div style="margin: 0px;"><strong><span>Se : p</span><br></strong></div><div style="margin: 0px;"><strong><span>end projections</span><br></strong></div><div style="margin: 0px;"><strong><br></strong></div><div style="margin: 0px;"><strong><span>bands_plot = .true.</span><br></strong></div><div style="margin: 0px;"><strong><br></strong></div><div style="margin: 0px;"><strong><span>Begin Kpoint_Path</span></strong></div><div style="margin: 0px;"><strong><span>G 0.00000 0.00000 0.00000 M 0.00000 0.50000 0.00000</span><br></strong></div><div style="margin: 0px;"><strong><span>M 0.00000 0.50000 0.00000 K -0.33333 0.66667 0.00000</span><br></strong></div><div style="margin: 0px;"><strong><span>K -0.33333 0.66667 0.00000 G 0.00000 0.00000 0.00000</span><br></strong></div><div style="margin: 0px;"><strong><span>G 0.00000 0.00000 0.00000 A 0.00000 0.00000 0.50000</span><br></strong></div><div style="margin: 0px;"><strong><span>A 0.00000 0.00000 0.50000 L 0.00000 0.50000 0.50000</span><br></strong></div><div style="margin: 0px;"><strong><span>L 0.00000 0.50000 0.50000 H -0.33333 0.66667 0.50000</span><br></strong></div><div style="margin: 0px;"><strong><span>H -0.33333 0.66667 0.50000 A 0.00000 0.00000 0.50000</span><br></strong></div><div style="margin: 0px;"><strong><span>End Kpoint_Path</span><br></strong></div><div style="margin: 0px;"><strong><br></strong></div><div style="margin: 0px;"><strong><span>begin unit_cell_cart</span></strong></div><div style="margin: 0px;"><strong><span> 3.2400000000 0.0000000000 0.0000000000</span><br></strong></div><div style="margin: 0px;"><strong><span> -1.6200000000 2.8059223083 0.0000000000</span><br></strong></div><div style="margin: 0px;"><strong><span> 0.0000000000 0.0000000000 6.1200000000</span><br></strong></div><div style="margin: 0px;"><strong><span>end unit_cell_cart</span><br></strong></div><div style="margin: 0px;"><strong><br></strong></div><div style="margin: 0px;"><strong><span>mp_grid : 12 12 6</span><br></strong></div><div style="margin: 0px;"><strong><br></strong></div><div style="margin: 0px;"><strong><span>begin kpoints</span></strong></div><div style="margin: 0px;"><strong><span> 0.00000000 0.00000000 0.00000000</span></strong></div><div style="margin: 0px;"><strong> (I omitted the following k points since it occupied too many place)</strong></div><div style="margin: 0px;"><strong><span>end kpoints</span></strong><span></span></div><div style="margin: 0px;"><br></div><div style="margin: 0px;"> Which parameter(s) is wrong? Could you please tell me where should I adjust?</div><div style="margin: 0px;"><br></div><div style="margin: 0px;">Thank you very much!</div><div style="margin: 0px;"><br></div><div style="margin: 0px;">Zongyi Wang</div><div style="margin: 0px; font-size: 14px;"><br></div><div style="margin: 0px; font-size: 14px;"><br></div></div><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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; float: none; display: inline !important;">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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; float: none; display: inline !important;">Wannier mailing list</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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;"><a href="mailto:Wannier@lists.quantum-espresso.org" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;">Wannier@lists.quantum-espresso.org</a><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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;"><a href="https://lists.quantum-espresso.org/mailman/listinfo/wannier" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a></div></blockquote></div><br></div></body></html>