[QE-users] EPW error >> Error in routine createkmap (1): q-vec not commensurate

[4120109024李晨纲]

Dear researchers：
Hello, everyone. Let me ask you a question about EPW.
First，this is the pw, EPW version and phonon version I use：


Program PWSCF v.6.8 starts on 19Oct2021 at 10:47:42 

Program EPW v.5.4 starts on 19Oct2021 at 10:41:49
Program PHONON v.6.8 starts on 19Oct2021 at 10:42:21 



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" ：


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine createkmap (1):
     q-vec not commensurate
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%





My "epw1. In" file is as follows:
-
&inputepw
  prefix      = 'gan'
  amass(1)    = 69.723
  amass(2)    = 14.007
  outdir      = './'

  iverbosity  = 0

  elph        = .true.
  epbwrite    = .true.
  epbread     = .false.
  epwwrite    = .true.
  epwread     = .false.
  etf_mem     = 1
  vme         = 'wannier'

  lpolar      = .true.
  lifc        = .false.
  asr_typ     = 'simple'
  use_ws      = .false.
  lphase      = .true.

  nbndsub     =  14
  bands_skipped = 'exclude_bands = 1-12'

  wannierize  = .true.
  num_iter    = 1500
  iprint      = 3
  dis_win_max = 25.5
  dis_win_min = 2.2
  dis_froz_max= 14.5
  proj(1)     = 'Ga:sp3'
  proj(2)     = 'N:p'
  wdata(1) = 'bands_plot = .true.'
  wdata(2) = 'begin kpoint_path'
  wdata(3) = 'G 0.00 0.00 0.00 M 0.50 0.00 0.00'
  wdata(4) = 'G 0.00 0.00 0.00 K 0.33333333333 0.33333333333 0.00'
  wdata(5) = 'G 0.00 0.00 0.00 A 0.00 0.00 0.50'
  wdata(6) = 'end kpoint_path'
  wdata(7) = 'bands_plot_format = gnuplot'
  wdata(8) = 'guiding_centres = .true.'
  wdata(9) = 'dis_num_iter      = 1000'
  wdata(10) = 'num_print_cycles  = 10'
  wdata(11) = 'dis_mix_ratio     = 1.0'
  wdata(12) = 'conv_tol = 1E-8'
  wdata(13) = 'conv_window = 4'

  elecselfen  = .false.
  phonselfen  = .false.
  a2f         = .false.

  fsthick     = 100.0 ! eV
  temps       = 1 ! K
  degaussw    = 0.01 ! eV

  dvscf_dir   = './save/'

  efermi_read = .true
  fermi_energy= 11.80
  band_plot   = .true.

  filkf       = './MGA.txt'
  nqf1        = 1
  nqf2        = 1
  nqf3        = 1

  nk1         = 2
  nk2         = 2
  nk3         = 2
  nq1         = 4
  nq2         = 4
  nq3         = 4
 /
                             

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




---
 &inputph
  tr2_ph=1.0d-14,
  prefix='gan',
  amass(1)=69.723,
  amass(2)=14.007,
  outdir='./',
  fildyn='gan.dyn',
  fildvscf='dvscf'
  ldisp=.true.,
  epsil=.true.,
  nq1=4, nq2=4, nq3=4
 /





&control
    calculation='nscf'
    prefix='gan'
    restart_mode='from_scratch'
    pseudo_dir='./'
    outdir='./'
    tprnfor=.true.
    tstress=.true.
    wf_collect = .true.
    verbosity = 'high'
 /
 &system
    ibrav    = 4
    celldm(1)= 5.9612
    celldm(3)= 1.6299
    nat      = 4
    ntyp     = 2
    ecutwfc  = 40
    nbnd     = 30
 /
 &electrons
    diagonalization='david'
    mixing_beta=0.7
    conv_thr=1.0d-10
    diago_full_acc = .true.
 /
ATOMIC_SPECIES
  Ga  69.723   Ga-LDA.upf
  N   14.007   N-LDA.upf
ATOMIC_POSITIONS crystal
  Ga  0.666666666667 0.333333333333  0.0
  N   0.666666666667 0.333333333333  0.376458
  Ga  0.333333333333 0.666666666667  0.5
  N   0.333333333333 0.666666666667  0.876458
K_POINTS crystal
8
0.0   0.0   0.0   0.125
0.0   0.0   0.5   0.125
0.0   0.5   0.0   0.125
0.0   0.5   0.5   0.125
0.5   0.0   0.0   0.125
0.5   0.0   0.5   0.125
0.5   0.5   0.0   0.125
0.5   0.5   0.5   0.125





Thank you for your attention and look forward to your answers！！！
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