Error in monolayer MoS2 mobility calculation (tutorial).

[pkrb]

Hello EPW Forum:

I am trying to perform mobility calculations on monolayer MoS2 and am following the tutorial exercise provided in EPW24 summer school. I am able to perform the QE parts of the tutorial perfectly fine, but I receive the following error as I start the EPW calculation. I am using EPW v5.7 and QE v7.2 for my calculations.

Code: Select all

Reading input from epw1.in
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine epw_readin (1):
     Bad line in namelist &inputepw: "  wannierize  = .true." (error could be in the previous line)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

My epw1.in input file is as follows:

Code: Select all

--
&inputepw
  prefix      = 'mos2'
  outdir      = './'

  elph        = .true.
  epbwrite    = .true.
  epbread     = .false.
  epwwrite    = .true.
  epwread     = .false.

  etf_mem     = 1
  lpolar      = .true.
  vme         = 'wannier'

  use_ws      = .true.
  lifc        = .false.

  nbndsub     =  10
  bands_skipped = 'exclude_bands = 1-24'

  system_2d   = 'quadrupole'

  wannierize  = .true.
  num_iter    = 5000
  iprint      = 2
!  dis_win_max = -0.8
!  dis_win_min = -6.8
!  dis_froz_max= -3.6
  proj(1)     = 'Mo:d'
  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) = 'M 0.50 0.00 0.00 K 0.333333333333 0.333333333333 0.00'
  wdata(5) = 'K 0.333333333333 0.333333333333 0.00 G 0.0 0.0 0.00'
  wdata(6) = 'end kpoint_path'
  wdata(7) = 'bands_plot_format = gnuplot'
  wdata(8) = 'dis_num_iter      = 5000'
  wdata(9) = 'num_print_cycles  = 10'
  wdata(10) = 'dis_mix_ratio     = 1.0'
  wdata(11) = 'conv_tol = 1E-12'
  wdata(12) = 'conv_window = 4'

  fsthick     = 20 ! eV
  nstemp      = 1
  temps       = 300
  degaussw    = 0.01 ! eV

  dvscf_dir   = './save'

  band_plot   = .true.
  filkf       = './GMKG.txt'
  filqf       = './GMKG.txt'

  nk1         = 6
  nk2         = 6
  nk3         = 1
  nq1         = 6
  nq2         = 6
  nq3         = 1
 /

Here are some basic things that I have tried:

• I confirmed that my input epw1.in is indeed a plain ASCII text using the 'file' command.

• Verified that I have the quadrupole.fmt file in my current directory.

• Created a new epw1.in file and manually typed in the tags, but the error persists.

Could you share your thoughts on where I could be going wrong and what I can try doing. I am in the meanwhile trying to see if I can isolate the error to a specific version of EPW.

Thanks!

[Shashi]

Hi,

In EPW v5.7 and QE v7.2, the system_2d = 'quadrupole' feature was not implemented. In that version, system_2d was used as a logical variable (.TRUE. or .FALSE.), where setting it to .TRUE. indicated a two-dimensional system (with vacuum along the z-direction).

During the EPW school, QE v7.3.1 (EPW v5.8) was used, and in EPW v5.8, the system_2d = 'quadrupole' functionality is now implemented.

Please use the latest version of EPW for quadrupole correction.

Regards,
Shashi