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results of aluminene Al 
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Joined: Mon Dec 17, 2018 12:43 pm
Posts: 24
University: Faculty of sc 'rbt'
Post results of aluminene Al
Hi all
i try to find the electron phonon coupling in aluminene but i don't found a good results like the literature
this is the input
Code:
--
&inputepw
  prefix      = 'Al'
  amass(1)    = 26.981539
  outdir      = './'

  iverbosity  = 1
!ep_coupling = .false.
  elph        = .true.
  kmaps       = .false.
  epbwrite    = .true.
  epbread     = .false.

!  etf_mem     = 0

  epwwrite    = .true.
  epwread     = .false.

  nbndsub     =  8
  nbndskip    =  0

  wannierize  = .true.
  num_iter    = 150
  iprint      = 2
  dis_win_max = 20
  dis_froz_max= -1
  proj(1)     = 'Al:l=-3'   

  elecselfen  = .true.
  nest_fn     = .true. 
  phonselfen  = .true.
  a2f         = .true.
  delta_approx = .true.

! specfun_el   = .true.
  wmin_specfun = 0
  wmax_specfun = 0.001
  nw_specfun   = 50

! parallel_k  = .true.
!  parallel_q  = .false.

!wdata(9) = 'kmesh_tol=0.00001'
  wdata(1) = 'bands_plot = .true.'
  wdata(2) = 'begin kpoint_path'
  wdata(3) = 'G 0.00 0.00 0.00 X 0.50 0.00 0.00'
  wdata(4) = 'X 0.50 0.00 0.00 S 0.50 0.50 0.00'
  wdata(5) = 'S 0.50 0.50 0.00 Y 0.00 0.50 0.00'
  wdata(6) = 'Y 0.00 0.50 0.00 G 0.00 0.00 0.00'
  wdata(7) = 'end kpoint_path'
  wdata(8) = 'bands_plot_format = gnuplot'
  wdata(9) = 'search_shells=40'
  wdata(10) = 'dis_num_iter= 20000'

  fsthick     = 15 ! eV
  eptemp      = 0.075 ! K (same as PRB 76, 165108)
  degaussw    = 0.005 ! eV
  degaussq    = 0.5 ! meV
  dvscf_dir   = '../phonon/save/'
  filukk      = './Al.ukk'
! filkf       = 'Al_band.kpt'
! filqf       = 'Al_band.kpt'




nkf1        = 320
nkf2        = 200
nkf3        = 1

  nqf1        = 320
  nqf2        = 200
  nqf3        = 1
 
  nk1         = 32
  nk2         = 20
  nk3         = 1

  nq1         = 16
  nq2         = 10
  nq3         = 1
/
      54 cartesian
     0.000000000   0.000000000   0.000000000
     0.000000000   0.098901334   0.000000000
     0.000000000   0.197802667   0.000000000
     0.000000000   0.296704001   0.000000000
     0.000000000   0.395605335   0.000000000
     0.000000000  -0.494506669   0.000000000
     0.062500000   0.000000000   0.000000000
     0.062500000   0.098901334   0.000000000
     0.062500000   0.197802667   0.000000000
     0.062500000   0.296704001   0.000000000
     0.062500000   0.395605335   0.000000000
     0.062500000  -0.494506669   0.000000000
     0.125000000   0.000000000   0.000000000
     0.125000000   0.098901334   0.000000000
     0.125000000   0.197802667   0.000000000
     0.125000000   0.296704001   0.000000000
     0.125000000   0.395605335   0.000000000
     0.125000000  -0.494506669   0.000000000
     0.187500000   0.000000000   0.000000000
     0.187500000   0.098901334   0.000000000
     0.187500000   0.197802667   0.000000000
     0.187500000   0.296704001   0.000000000
     0.187500000   0.395605335   0.000000000
     0.187500000  -0.494506669   0.000000000
     0.250000000   0.000000000   0.000000000
     0.250000000   0.098901334   0.000000000
     0.250000000   0.197802667   0.000000000
     0.250000000   0.296704001   0.000000000
     0.250000000   0.395605335   0.000000000
     0.250000000  -0.494506669   0.000000000
     0.312500000   0.000000000   0.000000000
     0.312500000   0.098901334   0.000000000
     0.312500000   0.197802667   0.000000000
     0.312500000   0.296704001   0.000000000
     0.312500000   0.395605335   0.000000000
     0.312500000  -0.494506669   0.000000000
     0.375000000   0.000000000   0.000000000
     0.375000000   0.098901334   0.000000000
     0.375000000   0.197802667   0.000000000
     0.375000000   0.296704001   0.000000000
     0.375000000   0.395605335   0.000000000
     0.375000000  -0.494506669   0.000000000
     0.437500000   0.000000000   0.000000000
     0.437500000   0.098901334   0.000000000
     0.437500000   0.197802667   0.000000000
     0.437500000   0.296704001   0.000000000
     0.437500000   0.395605335   0.000000000
     0.437500000  -0.494506669   0.000000000
    -0.500000000   0.000000000   0.000000000
    -0.500000000   0.098901334   0.000000000
    -0.500000000   0.197802667   0.000000000
    -0.500000000   0.296704001   0.000000000
    -0.500000000   0.395605335   0.000000000
    -0.500000000  -0.494506669   0.000000000



and this is the results
Code:
     lambda :   68.8009629
     lambda_tr :   17.8459724

     Estimated Allen-Dynes Tc

     logavg =    0.0003119 l_a2F =   67.7951796
     mu =   0.10 Tc =        13.296098138156 K
     mu =   0.12 Tc =        13.091792641813 K
     mu =   0.14 Tc =        12.885065190021 K
     mu =   0.16 Tc =        12.675899122773 K
     mu =   0.18 Tc =        12.464279556359 K
     mu =   0.20 Tc =        12.250193599057 K


Tue Jul 09, 2019 12:57 pm
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Joined: Wed Jan 13, 2016 7:25 pm
Posts: 572
University: Oxford
Post Re: results of aluminene Al
Hello,

Care must be taken when doing 2D materials.

You can treat the 2D materials as 3D. For this you should place a few points along the z direction.

You might try something like

nkf1 = 240
nkf2 = 160
nkf3 = 20

nqf1 = 120
nqf2 = 80
nqf3 = 20

nk1 = 24
nk2 = 16
nk3 = 4

nq1 = 12
nq2 = 8
nq3 = 4

_________________
Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK


Tue Jul 09, 2019 1:32 pm
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