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