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</style><div class="default-font-1727519972282" dir="ltr"><p style="font-size:14px;">Dear experts</p><p style="font-size:14px;"> I am using QE to generate .nnkp file for Wannier90 calculation. However, I met some problem.</p><p style="font-size:14px;"> I did my calculation in the following procedures</p><p style="font-size:14px;"> </p><p style="font-size:14px;"> <span style="text-wrap:nowrap;">mpirun -np 32 pw.x < scf.in > scf.out</span></p><p style="font-size:14px;"> <span style="text-wrap:nowrap;">mpirun -np 32 pw.x < nscf.in > nscf.out</span></p><p style="font-size:14px;"><span style="text-wrap:nowrap;"> <span style="text-wrap:nowrap;">srun --mpi=pmi2 wannier90.x -pp VSe2</span></span></p><p style="font-size:14px;"><span style="text-wrap:nowrap;"><span style="text-wrap:nowrap;"> </span></span><span style="text-wrap:nowrap;">mpirun -np 1 pw2wannier90.x < pw2wan.in > pw2wan.out</span></p><p style="font-size:14px;"><br></p><p style="font-size:14px;"><span style="text-wrap:nowrap;"> When I finished the forth step, the program shows the following error:</span></p><p style="font-size:14px;"><br></p><p style="font-size:14px;"><span style="text-wrap:nowrap;"><strong>Something wrong! </strong></span></p><p><strong><br></strong></p><p><strong><span style="text-wrap:nowrap;"> numk= 864 iknum= 3558</span></strong></p><p><strong><br></strong></p><p><strong><span style="text-wrap:nowrap;"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></strong></p><p><strong><br></strong></p><p><strong><span style="text-wrap:nowrap;"> Error in routine pw2wannier90 (864):</span></strong></p><p><strong><br></strong></p><p><strong><span style="text-wrap:nowrap;"> Wrong number of k-points</span></strong></p><p><strong><br></strong></p><p><strong><span style="text-wrap:nowrap;"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></strong><span style="text-wrap:nowrap;"></span></p><p><br></p><p style="font-size:14px;"> I don't know what happened , my nscf.in file is shown in the following lines<br></p><p style="font-size:14px;"><br></p><p><strong>&CONTROL</strong></p><p><strong> calculation = 'scf'</strong></p><p><strong> etot_conv_thr = 3.0000000000d-05</strong></p><p><strong> forc_conv_thr = 1.0000000000d-04</strong></p><p><strong> outdir = './out/'</strong></p><p><strong> prefix = 'VSe2'</strong></p><p><strong> pseudo_dir = '../pseudo/'</strong></p><p><strong> tprnfor = .true.</strong></p><p><strong> tstress = .true.</strong></p><p><strong> verbosity = 'high'</strong></p><p><strong>/</strong></p><p><strong>&SYSTEM</strong></p><p><strong> degauss = 1.4699723600d-02</strong></p><p><strong> ecutrho = 4.8000000000d+02</strong></p><p><strong> ecutwfc = 5.5000000000d+01</strong></p><p><strong> ibrav = 0</strong></p><p><strong> nat = 3</strong></p><p><strong> nbnd=50</strong></p><p><strong> nosym = .false.</strong></p><p><strong> ntyp = 2</strong></p><p><strong> occupations = 'smearing'</strong></p><p><strong> smearing = 'cold'</strong></p><p><strong>/</strong></p><p><strong>&ELECTRONS</strong></p><p><strong> conv_thr = 6.0000000000d-10</strong></p><p><strong> electron_maxstep = 80</strong></p><p><strong> mixing_beta = 4.0000000000d-01</strong></p><p><strong>/</strong></p><p><strong>ATOMIC_SPECIES</strong></p><p><strong>Se 78.96 Se.pbe-dn-rrkjus_psl.1.0.0.UPF</strong></p><p><strong>V 50.9415 V.pbe-spnl-rrkjus_psl.1.0.0.UPF</strong></p><p><strong>ATOMIC_POSITIONS crystal</strong></p><p><strong>V 0.0000000000 0.0000000000 0.0000000000 </strong></p><p><strong>Se 0.6666700000 0.3333300000 0.74836601 </strong></p><p><strong>Se 0.3333300000 0.6666700000 0.25163399 </strong></p><p><strong>K_POINTS crystal</strong></p><p><strong>864</strong></p><p><strong> 0.00000000 0.00000000 0.00000000 1.157407e-03</strong></p><p><strong> (the following lines about K points is hidden since it is wordy)</strong></p><p><strong>CELL_PARAMETERS angstrom</strong></p><p><strong> 3.2400000000 0.0000000000 0.0000000000</strong></p><p><strong> -1.6200000000 2.8059223083 0.0000000000</strong></p><p><strong> 0.0000000000 0.0000000000 6.1200000000</strong></p><div><br></div><p style="font-size:14px;"> and my VSe2.win file is written as:</p><p style="font-size:14px;"><br></p><p style="font-size:14px;"><br></p><p style="font-size:14px;"><span style="text-wrap:nowrap;"><strong>num_wann = 11</strong></span></p><p><strong><span style="text-wrap:nowrap;">num_bands = 50</span><br></strong></p><p><strong><br></strong></p><p><strong><span style="text-wrap:nowrap;">dis_num_iter=1000</span></strong><br></p><p><strong><span style="text-wrap:nowrap;">num_iter=0</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">iprint=2</span><br></strong></p><p><strong><br></strong></p><p><strong><span style="text-wrap:nowrap;">!min of outer window</span></strong><br></p><p><strong><span style="text-wrap:nowrap;">dis_win_min = 5</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">dis_win_max = 15</span><br></strong></p><p><strong><br></strong></p><p><strong><span style="text-wrap:nowrap;">!inner -</span></strong><br></p><p><strong><span style="text-wrap:nowrap;">dis_froz_min = 5</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">dis_froz_max = 15</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">!hr_plot =.true.</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">write_hr=.true.</span><br></strong></p><p><strong><br></strong></p><p><strong><span style="text-wrap:nowrap;">begin atoms_frac</span></strong><br></p><p><strong><span style="text-wrap:nowrap;">V 0.0000000000 0.0000000000 0.0000000000 </span><br></strong></p><p><strong><span style="text-wrap:nowrap;">Se 0.6666700000 0.3333300000 0.74836601 </span><br></strong></p><p><strong><span style="text-wrap:nowrap;">Se 0.3333300000 0.6666700000 0.25163399 </span><br></strong></p><p><strong><span style="text-wrap:nowrap;">end atoms_frac</span><br></strong></p><p><strong><br></strong></p><p><strong><span style="text-wrap:nowrap;">guiding_centres = .true.</span></strong></p><p><strong><br></strong></p><p><strong><span style="text-wrap:nowrap;">begin projections</span></strong></p><p><strong><span style="text-wrap:nowrap;">V : d</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">Se : p</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">end projections</span><br></strong></p><p><strong><br></strong></p><p><strong><span style="text-wrap:nowrap;">bands_plot = .true.</span><br></strong></p><p><strong><br></strong></p><p><strong><span style="text-wrap:nowrap;">Begin Kpoint_Path</span></strong></p><p><strong><span style="text-wrap:nowrap;">G 0.00000 0.00000 0.00000 M 0.00000 0.50000 0.00000</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">M 0.00000 0.50000 0.00000 K -0.33333 0.66667 0.00000</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">K -0.33333 0.66667 0.00000 G 0.00000 0.00000 0.00000</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">G 0.00000 0.00000 0.00000 A 0.00000 0.00000 0.50000</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">A 0.00000 0.00000 0.50000 L 0.00000 0.50000 0.50000</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">L 0.00000 0.50000 0.50000 H -0.33333 0.66667 0.50000</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">H -0.33333 0.66667 0.50000 A 0.00000 0.00000 0.50000</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">End Kpoint_Path</span><br></strong></p><p><strong><br></strong></p><p><strong><span style="text-wrap:nowrap;">begin unit_cell_cart</span></strong></p><p><strong><span style="text-wrap:nowrap;"> 3.2400000000 0.0000000000 0.0000000000</span><br></strong></p><p><strong><span style="text-wrap:nowrap;"> -1.6200000000 2.8059223083 0.0000000000</span><br></strong></p><p><strong><span style="text-wrap:nowrap;"> 0.0000000000 0.0000000000 6.1200000000</span><br></strong></p><p><strong><span style="text-wrap:nowrap;">end unit_cell_cart</span><br></strong></p><p><strong><br></strong></p><p><strong><span style="text-wrap:nowrap;">mp_grid : 12 12 6</span><br></strong></p><p><strong><br></strong></p><p><strong><span style="text-wrap:nowrap;">begin kpoints</span></strong></p><p><strong><span style="text-wrap:nowrap;"> 0.00000000 0.00000000 0.00000000</span></strong></p><p><strong> (I omitted the following k points since it occupied too many place)</strong></p><p><strong><span style="text-wrap:nowrap;">end kpoints</span></strong><span style="text-wrap:nowrap;"></span></p><p><br></p><p> Which parameter(s) is wrong? Could you please tell me where should I adjust?</p><p><br></p><p>Thank you very much!</p><p><br></p><p>Zongyi Wang</p><p style="font-size:14px;"><br></p><p style="font-size:14px;"><br></p></div>