epw.x running error in routine read_frequencies (108)

[NNMaster]

Dear All,

I'm have got consistent error when calculating superconducting properties of Aluminium. I have set ephwrite = .true. while still got the error below.

Code: Select all

Fermi energy coarse grid =  11.286510 eV

     ===================================================================

     Fermi energy is read from the input file: Ef =  10.885800 eV

     ===================================================================

              ibndmin = *****  ebndmin = ********* eV
              ibndmax =     0  ebndmax = ********* eV


     Number of ep-matrix elements per pool :  -1673079520 ~= ******* Kb (@ 8 bytes/ DP)
      
     A selecq.fmt file was found but re-created because selecqread == .FALSE. 
     We only need to compute        0 q-points
      
     ===================================================================
     Memory usage:  VmHWM =       517Mb
                   VmPeak =      1389Mb
     ===================================================================

     Fermi surface calculation on fine mesh
                  Fermi level (eV) =  10.885800
      -99999   bands within the Fermi window


     ===================================================================
     Solve anisotropic Eliashberg equations
     ===================================================================


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine read_frequencies (108):
     error opening file ./Al.ephmat/freq
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

The input file for the calculations:

Code: Select all

--
&inputepw
  prefix      = 'Al',
  amass(1)    = 26.981538
  outdir      = './'
  dvscf_dir = '../phonons/save'
  restart = .false.

  ep_coupling = .true.
  elph        = .true.
  
  epbwrite    = .true.
  epbread     = .false.
  
  efermi_read = .true.
  fermi_energy = 10.8858
  
  epwwrite = .true.
  epwread  = .false.


  etf_mem     =  1 
  nbndsub     =  4,

  wannierize  = .true.
  
  num_iter    = 200
 ! dis_froz_max= 0.5
 ! dis_froz_min= -15
  proj(1)     = 'Al:s;px;py;pz'

  iverbosity  = 2

  eps_acustic = 0.5     
  ephwrite    = .true. 
  
  fsthick     = 0.4  ! eV
  degaussw    = 0.10 ! eV
  nsmear      = 1
  delta_smear = 0.04 ! eV

  degaussq     = 0.5 ! meV
  nqstep       = 500
  fermi_plot = .true.
  
  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   = 5     ! Nr. of temps
  temps    = 0 1.5 ! K  provide list of temperetures OR (nstemp and temps = tempsmin  tempsmax for even space mode)

  nsiter   = 500

  muc     = 0.12

  
  nk1         = 6
  nk2         = 6
  nk3         = 6

  nq1         = 6
  nq2         = 6
  nq3         = 6

  mp_mesh_k = .true.
  nkf1 = 60
  nkf2 = 60
  nkf3 = 60

  nqf1 = 60
  nqf2 = 60
  nqf3 = 60
 /

Any suggestions or insights on the issue will be appreciated.

Best wishes

[hmori]

Hi,

It appears that the Wannier bands fail to accurately reproduce the DFT bands, as evidenced by the discrepancy in the Fermi energy calculated with Wannier bands compared to that of DFT. Have you investigated the variance between them?

Best,
Hitoshi