Dear researchers£º<br>Hello, everyone. Let me ask you a question about EPW.<br><div>First£¬this is the pw, EPW version and phonon version I use£º</div><div><br></div><div>Program PWSCF v.6.8 starts on 19Oct2021 at 10:47:42 <br></div><div>Program EPW v.5.4 starts on 19Oct2021 at 10:41:49</div><div>Program PHONON v.6.8 starts on 19Oct2021 at 10:42:21 <br></div><div><br></div><div>Now£¬I am learning to use the BTE method with electroacoustic coupling to calculate the mobility of w-GaN, but the following error occurs in the calculation using Wannier interpolation in ¡°epw1.out" £º</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine createkmap (1):<br>     q-vec not commensurate<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div><br></div><div><br></div><div>My "epw1. In" file is as follows:</div><div>-<br>&inputepw<br>  prefix      = 'gan'<br>  amass(1)    = 69.723<br>  amass(2)    = 14.007<br>  outdir      = './'<br><br>  iverbosity  = 0<br><br>  elph        = .true.<br>  epbwrite    = .true.<br>  epbread     = .false.<br>  epwwrite    = .true.<br>  epwread     = .false.<br>  etf_mem     = 1<br>  vme         = 'wannier'<br><br>  lpolar      = .true.<br>  lifc        = .false.<br>  asr_typ     = 'simple'<br>  use_ws      = .false.<br>  lphase      = .true.<br><br>  nbndsub     =  14<br>  bands_skipped = 'exclude_bands = 1-12'<br><br>  wannierize  = .true.<br>  num_iter    = 1500<br>  iprint      = 3<br>  dis_win_max = 25.5<br>  dis_win_min = 2.2<br>  dis_froz_max= 14.5<br>  proj(1)     = 'Ga:sp3'<br>  proj(2)     = 'N:p'<br>  wdata(1) = 'bands_plot = .true.'<br>  wdata(2) = 'begin kpoint_path'<br>  wdata(3) = 'G 0.00 0.00 0.00 M 0.50 0.00 0.00'<br>  wdata(4) = 'G 0.00 0.00 0.00 K 0.33333333333 0.33333333333 0.00'<br>  wdata(5) = 'G 0.00 0.00 0.00 A 0.00 0.00 0.50'<br>  wdata(6) = 'end kpoint_path'<br>  wdata(7) = 'bands_plot_format = gnuplot'<br>  wdata(8) = 'guiding_centres = .true.'<br>  wdata(9) = 'dis_num_iter      = 1000'<br>  wdata(10) = 'num_print_cycles  = 10'<br>  wdata(11) = 'dis_mix_ratio     = 1.0'<br>  wdata(12) = 'conv_tol = 1E-8'<br>  wdata(13) = 'conv_window = 4'<br><br>  elecselfen  = .false.<br>  phonselfen  = .false.<br>  a2f         = .false.<br><br>  fsthick     = 100.0 ! eV<br>  temps       = 1 ! K<br>  degaussw    = 0.01 ! eV<br><br>  dvscf_dir   = './save/'<br><br>  efermi_read = .true<br>  fermi_energy= 11.80<br>  band_plot   = .true.<br><br>  filkf       = './MGA.txt'<br>  nqf1        = 1<br>  nqf2        = 1<br>  nqf3        = 1<br><br>  nk1         = 2<br>  nk2         = 2<br>  nk3         = 2<br>  nq1         = 4<br>  nq2         = 4<br>  nq3         = 4<br> /<br>                             <br></div><div>I have ensured that my phonon calculation uses a 4x4x4 grid and that the nscf calculation uses a 2x2x2 path. The following are the inputs of these two files</div><div><br></div><div><br></div><div>---<br> &inputph<br>  tr2_ph=1.0d-14,<br>  prefix='gan',<br>  amass(1)=69.723,<br>  amass(2)=14.007,<br>  outdir='./',<br>  fildyn='gan.dyn',<br>  fildvscf='dvscf'<br>  ldisp=.true.,<br>  epsil=.true.,<br>  nq1=4, nq2=4, nq3=4<br> /<br></div><div><br></div><div><br></div><div>&control<br>    calculation='nscf'<br>    prefix='gan'<br>    restart_mode='from_scratch'<br>    pseudo_dir='./'<br>    outdir='./'<br>    tprnfor=.true.<br>    tstress=.true.<br>    wf_collect = .true.<br>    verbosity = 'high'<br> /<br> &system<br>    ibrav    = 4<br>    celldm(1)= 5.9612<br>    celldm(3)= 1.6299<br>    nat      = 4<br>    ntyp     = 2<br>    ecutwfc  = 40<br>    nbnd     = 30<br> /<br> &electrons<br>    diagonalization='david'<br>    mixing_beta=0.7<br>    conv_thr=1.0d-10<br>    diago_full_acc = .true.<br> /<br>ATOMIC_SPECIES<br>  Ga  69.723   Ga-LDA.upf<br>  N   14.007   N-LDA.upf<br>ATOMIC_POSITIONS crystal<br>  Ga  0.666666666667 0.333333333333  0.0<br>  N   0.666666666667 0.333333333333  0.376458<br>  Ga  0.333333333333 0.666666666667  0.5<br>  N   0.333333333333 0.666666666667  0.876458<br>K_POINTS crystal<br>8<br>0.0   0.0   0.0   0.125<br>0.0   0.0   0.5   0.125<br>0.0   0.5   0.0   0.125<br>0.0   0.5   0.5   0.125<br>0.5   0.0   0.0   0.125<br>0.5   0.0   0.5   0.125<br>0.5   0.5   0.0   0.125<br>0.5   0.5   0.5   0.125<br></div><div><br></div><div><br></div><div>Thank you for your attention and look forward to your answers£¡£¡£¡<br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div>