[QE-users] [Pw_forum] EPW Superconductivity

[李雪洁]

Dear all,
         I am trying to calculate electron-phonon coupling strangth,anisotropic Elishberg spectral function , anisotrotic superconducting gap* using EPW as instructed from the site given below
http://epw.org.uk/Documentation/TutorialI am trying to run EPW on MgB2. I shall be highly obliged if anyone help me to find my error. I have calculated using the following steps:1.to run qe:mpirun -np 52 ../../../../bin/pw.x < scf.in > scf.out
mpirun -np 52 ../../../../bin/pw.x < fit.in > fit.out
mpirun -np 10 ../../../../bin/ph.x < ph.in > ph.out
mpirun -np 10 ../../../../bin/q2r.x < q2r.in > q2r.outmpirun -np 10 ../../../../bin/matdyn.x < matdyn.in > matdyn.outmpirun -np 1 ../../../../bin/lambda.x < lambda.in > lambda.outpython3 pp.py2.to run EPW:mpirun -np 4 ../../../../bin/pw.x < scf.in > scf.out
mpirun -np 4 ../../../../bin/pw.x -npool 52 < nscf.in > nscf.out
mpirun -np 4 ../../../../bin/epw.x -npool 52 < epw.in > epw.outIt is showing error :Program EPW v.5.5 starts on  8May2023 at 11:23:30 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine epw_readin (1):
     Bad line in namelist &inputepw: "  kmaps       = .false." (error could be in the previous line)
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...my input file is:&inputepw
  prefix      = 'MgB2',
  amass(1)    = 24.305,
  amass(2)    = 10.811
  outdir      = './'

  ep_coupling = .true.
  elph        = .true.
  kmaps       = .false.
  epbwrite    = .true.
  epbread     = .false.

  epwwrite = .true.
  epwread  = .false.

  etf_mem     =  1 

  nbndsub     =  5

  wannierize  = .true.
  num_iter    = 500
  dis_froz_max= 8.8
  proj(1)     = 'B:pz'
  proj(2)     = 'f=0.5,1.0,0.5:s'
  proj(3)     = 'f=0.0,0.5,0.5:s'
  proj(4)     = 'f=0.5,0.5,0.5:s'

  iverbosity  = 2

  eps_acustic = 2.0    ! Lowest boundary for the phonon frequency 
  ephwrite    = .true. ! Writes .ephmat files used when Eliasberg = .true.

  fsthick     = 0.4  ! eV
  degaussw    = 0.10 ! eV
  nsmear      = 1
  delta_smear = 0.04 ! eV

  degaussq     = 0.5 ! meV
  nqstep       = 500

  eliashberg  = .true.

  laniso = .true.
  limag = .true.
  lpade = .true.

  conv_thr_iaxis = 1.0d-4

  wscut = 1.0   ! eV   Upper limit over frequency integration/summation in the Elisashberg eq

  nstemp   = 1     ! Nr. of temps
  temps    = 15.00 ! K  provide list of temperetures OR (nstemp and temps = tempsmin  tempsmax for even space mode)

  nsiter   = 500

  muc     = 0.16

  dvscf_dir   = '../phonons/save'
  
  nk1         = 12
  nk2         = 12
  nk3         = 12

  nq1         = 6
  nq2         = 6
  nq3         = 6

  mp_mesh_k = .true.
  nkf1 = 20
  nkf2 = 20
  nkf3 = 20

  nqf1 = 20
  nqf2 = 20
  nqf3 = 20
 /
Yours sincerelylxj
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