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results of aluminene Al

Posted: Tue Jul 09, 2019 12:57 pm
by ilias-serifi
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: Select all

--

  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
 /
     
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

Re: results of aluminene Al

Posted: Tue Jul 09, 2019 1:32 pm
by sponce
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