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electron-phonon coupling for 2D materials 
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Joined: Mon Dec 17, 2018 12:43 pm
Posts: 24
University: Faculty of sc 'rbt'
Post electron-phonon coupling for 2D materials
Hello everybody :)
i work on superconducting properties of an material 2D i run epw in order to have the electron phonon coupling and i found a huge lambda
lambda = 7456 meV

Best regards


Tue Dec 25, 2018 6:20 pm
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Joined: Fri Jan 22, 2016 6:48 pm
Posts: 117
University: SUNY-Binghamton
Post Re: electron-phonon coupling for 2D materials
Hi,

You can try to run the calculations for different k and q meshes and see if the problems persists.

Best,
Roxana

_________________
Roxana Margine
Assistant Professor
Department of Physics, Applied Physics and Astronomy
Binghamton University, State University of New York
PO Box 6000
Binghamton, NY 13902-6000


Tue Jan 01, 2019 4:28 pm
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Joined: Tue Mar 21, 2017 7:11 pm
Posts: 7
University: BinghamtonUniversity
Post Re: electron-phonon coupling for 2D materials
Hi,

I have done some tests for a 2D material to calculate lambda using EPW v5.0 (QE-6.3). I also got unreasonable large value of lambda if I use "assume_isolated = '2D'" flag in QE-calculations. However, I got reasonable value of lambda without this flag. This time I can only guess for you that the source of the problem may be similar to mine. Although, the phonon are not different in both cases, basically EPW gives unreasonable large value of lambda.

If you are getting this data without using "assume_isolated = '2D'" flag, please let us know your inputs so that we can see in details.

Best,
Hari Paudyal


Sun Jan 13, 2019 6:25 pm
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Joined: Mon Dec 17, 2018 12:43 pm
Posts: 24
University: Faculty of sc 'rbt'
Post Re: electron-phonon coupling for 2D materials
hello mr Hari Paudyal
i d'ont use this command on my calculations and i got got this unreasonable lambda value it's should be in the order of some meV and i got it in the order of eV this mean more than 1000 times more than the normal case
best regards


Mon Mar 04, 2019 11:36 am
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Joined: Mon Dec 17, 2018 12:43 pm
Posts: 24
University: Faculty of sc 'rbt'
Post Re: electron-phonon coupling for 2D materials
Hi guys
As you know bye the topic i get some unreasonable values of the linewidth and the spectral function of eliashberg and also the electron phonon coupling strength

i have many suspects before but now i get the phonon dispersion like the litterature and also the band structure
conserning the epw code i had the convergence in the spread of wannier functions so i have a good projections and all is alright nevertheless i still had a big measures normally the eliashberg spectral function dont exceed 1 or 2 meV and i get it around 1000 meV !!!


Best Rgards


Mon Mar 11, 2019 11:02 am
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Joined: Mon Dec 17, 2018 12:43 pm
Posts: 24
University: Faculty of sc 'rbt'
Post Re: electron-phonon coupling for 2D materials
Code:
Eliashberg Spectral Function in the Migdal Approximation
     ===================================================================

     lambda : 1757.8157878
     lambda_tr : 1946.0595019

     Estimated Allen-Dynes Tc

     logavg =    0.0000886 l_a2F = 1751.7988942
     mu =   0.10 Tc =         3.845000374466 K
     mu =   0.12 Tc =         3.788219159782 K
     mu =   0.14 Tc =         3.730767272617 K
     mu =   0.16 Tc =         3.672639590491 K
     mu =   0.18 Tc =         3.613831415621 K
     mu =   0.20 Tc =         3.554338527754 K
omega    836.86172807561832   


Tue Mar 12, 2019 11:18 am
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Joined: Fri Jan 22, 2016 6:48 pm
Posts: 117
University: SUNY-Binghamton
Post Re: electron-phonon coupling for 2D materials
Hi,

You need to provide more information about your system, including input/output files.

Best,
Roxana

_________________
Roxana Margine
Assistant Professor
Department of Physics, Applied Physics and Astronomy
Binghamton University, State University of New York
PO Box 6000
Binghamton, NY 13902-6000


Tue Mar 12, 2019 11:51 pm
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Joined: Thu Dec 06, 2018 8:54 am
Posts: 11
University: Jilin University
Post Re: electron-phonon coupling for 2D materials
Hi,
I am confused by your description.
As far as I know, lambda is a dimensionless quantity. EPW outputs it with no unit too.
How can you get lambda = 7456 meV? Or you mean gamma = 7456 meV?
I also have more confusion about the dimensions of these quantities. Maybe I should post a new thread.
Best Regards


Wed Mar 13, 2019 6:33 am
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Joined: Mon Dec 17, 2018 12:43 pm
Posts: 24
University: Faculty of sc 'rbt'
Post Re: electron-phonon coupling for 2D materials
Hi
concerning the dimension of lambda is a dimensionless parameter which describe the enhancement of the band mass it should be around 0.5 and 2
for the Eliashberg spectral function is measured by meV like the frequency of phonon its shouldn't have more than 2 meV


For the professor Roxana i sent to you the whole of the input and the output files

Best Regards


Wed Mar 13, 2019 11:13 am
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Joined: Mon Dec 17, 2018 12:43 pm
Posts: 24
University: Faculty of sc 'rbt'
Post Re: electron-phonon coupling for 2D materials
Well i didn't arrive to send the input in private so i share it here
this is the input in order to have the linewidth and the eliashberg spectral function


Code:
--
&inputepw
  prefix      = 'XX'
  amass(1)    = XXXXXXXXX
  outdir      = './'

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

  etf_mem     = 0

  epwwrite    = .true.
  epwread     = .false.

  nbndsub     =  8
  nbndskip    =  0

  wannierize  = .true.
  num_iter    = 300
  iprint      = 2
  dis_win_max = 30
  dis_froz_max= -1
  proj(1)     = 'Al:l=-3'   

  elecselfen  = .true.
! nest_fn     = .false. 
  phonselfen  = .true.
  a2f         = .true.

  specfun_el   = .false.
! wmin_specfun = -4
! wmax_specfun = 1
! nw_specfun   = 20

  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 ! K (same as PRB 76, 165108)
  degaussw    = 0.02 ! eV
   degaussq    = 0.05 ! eV
  dvscf_dir   = '../phonon/save/'
  filukk      = './Al.ukk'
  filkf       = 'Al_band.kpt'

! nkf1        = 6
! nkf2        = 6
! nkf3        = 6

  nqf1        = 256
  nqf2        = 160
  nqf3        = 1
 
  nk1         = 32
  nk2         = 20
  nk3         = 1

  nq1         = 16
  nq2         = 10
  nq3         = 1
/
     54 cartesian
     0.000000000   0.000000000   0.000000000
     0.000000000   0.101822393   0.000000000
     0.000000000   0.203644786   0.000000000
     0.000000000   0.305467179   0.000000000
     0.000000000   0.407289572   0.000000000
     0.000000000  -0.509111965   0.000000000
     0.062500000   0.000000000   0.000000000
     0.062500000   0.101822393   0.000000000
     0.062500000   0.203644786   0.000000000
     0.062500000   0.305467179   0.000000000
     0.062500000   0.407289572   0.000000000
     0.062500000  -0.509111965   0.000000000
     0.125000000   0.000000000   0.000000000
     0.125000000   0.101822393   0.000000000
     0.125000000   0.203644786   0.000000000
     0.125000000   0.305467179   0.000000000
     0.125000000   0.407289572   0.000000000
     0.125000000  -0.509111965   0.000000000
     0.187500000   0.000000000   0.000000000
     0.187500000   0.101822393   0.000000000
     0.187500000   0.203644786   0.000000000
     0.187500000   0.305467179   0.000000000
     0.187500000   0.407289572   0.000000000
     0.187500000  -0.509111965   0.000000000
     0.250000000   0.000000000   0.000000000
     0.250000000   0.101822393   0.000000000
     0.250000000   0.203644786   0.000000000
     0.250000000   0.305467179   0.000000000
     0.250000000   0.407289572   0.000000000
     0.250000000  -0.509111965   0.000000000
     0.312500000   0.000000000   0.000000000
     0.312500000   0.101822393   0.000000000
     0.312500000   0.203644786   0.000000000
     0.312500000   0.305467179   0.000000000
     0.312500000   0.407289572   0.000000000
     0.312500000  -0.509111965   0.000000000
     0.375000000   0.000000000   0.000000000
     0.375000000   0.101822393   0.000000000
     0.375000000   0.203644786   0.000000000
     0.375000000   0.305467179   0.000000000
     0.375000000   0.407289572   0.000000000
     0.375000000  -0.509111965   0.000000000
     0.437500000   0.000000000   0.000000000
     0.437500000   0.101822393   0.000000000
     0.437500000   0.203644786   0.000000000
     0.437500000   0.305467179   0.000000000
     0.437500000   0.407289572   0.000000000
     0.437500000  -0.509111965   0.000000000
    -0.500000000   0.000000000   0.000000000
    -0.500000000   0.101822393   0.000000000
    -0.500000000   0.203644786   0.000000000
    -0.500000000   0.305467179   0.000000000
    -0.500000000   0.407289572   0.000000000
    -0.500000000  -0.509111965   0.000000000
 


Wed Mar 13, 2019 11:25 am
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