Matrix elements of Si with EPW
Posted: Tue Nov 28, 2017 2:18 pm
Hello,
For tests purposes, I am trying to represent the matrix elements in the case of silicon, for q = Gamma and along a high-symmetry k-path as well as for k = Gamma and along a high-symmetry q-path. I represent g_{44,6} where the first indices correspond to the two electronic states (ibnd, jbnd), and 6 corresponds to the phonon mode (imode). The result is represented here :
https://paper.dropbox.com/doc/Matrix-el ... e_copylink
I obtained the DFPT results by running EPW on the initial coarse k grid, and the interpolation results from the same computation with a much denser grid. You can find my input file below. The results are quite weird... Would you have an idea where the shifts we see come from ? I have seen in the documentation that the degeneracy iband, jband and kmode is already done. Is there something else to do in this case ?
Thanks for your help,
Guillaume
For tests purposes, I am trying to represent the matrix elements in the case of silicon, for q = Gamma and along a high-symmetry k-path as well as for k = Gamma and along a high-symmetry q-path. I represent g_{44,6} where the first indices correspond to the two electronic states (ibnd, jbnd), and 6 corresponds to the phonon mode (imode). The result is represented here :
https://paper.dropbox.com/doc/Matrix-el ... e_copylink
I obtained the DFPT results by running EPW on the initial coarse k grid, and the interpolation results from the same computation with a much denser grid. You can find my input file below. The results are quite weird... Would you have an idea where the shifts we see come from ? I have seen in the documentation that the degeneracy iband, jband and kmode is already done. Is there something else to do in this case ?
Thanks for your help,
Guillaume
Code: Select all
EPW computation for Si
&inputepw
prefix = 'Si'
dvscf_dir = '../ph/save/'
amass(1) = 28.086
outdir = './'
elph = .true.
kmaps = .true.
epbread = .true.
epbwrite = .false.
epwwrite = .true.
epwread = .false.
etf_mem = 1
nbndsub = 8
nbndskip = 0
!wannierize = .true.
wannierize = .false.
num_iter = 3000
iprint = 2
dis_win_max = 17
dis_froz_max = 6.5
proj(1) = 'Si:sp3'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.000 0.000 0.000 X 0.000 0.500 0.500'
wdata(4) = 'X 0.000 0.500 0.500 W 0.250 0.500 0.750'
wdata(5) = 'W 0.250 0.500 0.750 K 0.375 0.375 0.750'
wdata(6) = 'K 0.375 0.375 0.750 G 0.000 0.000 0.000'
wdata(7) = 'G 0.000 0.000 0.000 L 0.500 0.500 0.500'
wdata(8) = 'L 0.500 0.500 0.500 U 0.250 0.625 0.625'
wdata(9) = 'U 0.250 0.625 0.625 W 0.250 0.500 0.750'
wdata(10) = 'W 0.25 0.500 0.750 L 0.500 0.500 0.500'
wdata(11) = 'L 0.50 0.500 0.500 K 0.375 0.375 0.750'
wdata(12) = 'U 0.25 0.626 0.625 X 0.000 0.500 0.500'
wdata(13) = 'end kpoint_path'
wdata(14) = 'bands_plot_format = gnuplot'
iverbosity = 0
elecselfen = .true.
phonselfen = .true.
a2f = .true.
prtgkk = .true.
parallel_k = .true.
parallel_q = .false.
fsthick = 30 ! eV
eptemp = 1 ! K
degaussw = 0.01 ! eV
degaussq = 0.05 ! meV
filukk = './Si.ukk'
efermi_read = .true.
fermi_energy = 6.241439
nkf1 = 12
nkf2 = 12
nkf3 = 12
filqf = './qpt_path.dat'
nk1 = 12
nk2 = 12
nk3 = 12
nq1 = 6
nq2 = 6
nq3 = 6
/
16 cartesian
0.000000000 0.000000000 0.000000000 0.004629629629629629
-0.166666667 0.166666667 -0.166666667 0.037037037037037035
-0.333333333 0.333333333 -0.333333333 0.037037037037037035
0.500000000 -0.500000000 0.500000000 0.018518518518518517
0.000000000 0.333333333 0.000000000 0.027777777777777776
-0.166666667 0.500000000 -0.166666667 0.111111111111111111
0.666666667 -0.333333333 0.666666667 0.111111111111111111
0.500000000 -0.166666667 0.500000000 0.111111111111111111
0.333333333 0.000000000 0.333333333 0.055555555555555556
0.000000000 0.666666667 0.000000000 0.027777777777777776
0.833333333 -0.166666667 0.833333333 0.111111111111111111
0.666666667 -0.000000000 0.666666667 0.055555555555555556
0.000000000 -1.000000000 0.000000000 0.013888888888888888
0.666666667 -0.333333333 1.000000000 0.111111111111111111
0.500000000 -0.166666667 0.833333333 0.111111111111111111
-0.333333333 -1.000000000 0.000000000 0.055555555555555556