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Tutorial Pb with SOC produces no coupling
Posted: Tue Aug 29, 2017 6:40 pm
by jiachen
Dear All,
I am working on the tutorial of Pb with SOC. Electron and Phonon band structure calculations with SOC seems to be fine. But epw calculation produces a lambda which is basically zero. Also, the calculation without SOC can reproduce results on website. I would like to ask how can I diagnose the problem with SOC calculation for this case? Thank you.
Cheers
Jia
Re: Tutorial Pb with SOC produces no coupling
Posted: Thu Aug 31, 2017 1:50 pm
by carla.verdi
Dear Jia,
Are you using the examples provided in EPW? If not, could you post you inputs and running scripts?
Carla
Re: Tutorial Pb with SOC produces no coupling
Posted: Thu Aug 31, 2017 5:11 pm
by jiachen
Dear Carla,
Yes, I was using example files. For convenience, I copy the input file below. Appreciate your help.
Code: Select all
&inputepw
prefix = 'pb',
amass(1) = 207.2
outdir = './'
elph = .true.
kmaps = .false.
epbwrite = .false.
epbread = .false.
epwwrite = .true.
epwread = .false.
nbndsub = 8
nbndskip = 10
wannierize = .true.
num_iter = 300
dis_win_max = 21
dis_win_min = -3
dis_froz_min= -3
dis_froz_max= 13.5
proj(1) = 'Pb:sp3'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 X 0.00 0.50 0.50'
wdata(4) = 'X 0.00 0.50 0.50 W 0.25 0.50 0.75'
wdata(5) = 'W 0.25 0.50 0.75 L 0.50 0.50 0.50'
wdata(6) = 'L 0.50 0.50 0.50 K 0.375 0.375 0.75'
wdata(7) = 'K 0.375 0.375 0.75 G 0.00 0.00 0.00'
wdata(8) = 'G 0.00 0.00 0.00 L 0.50 0.50 0.50'
wdata(9) = 'end kpoint_path'
wdata(10) = 'bands_plot_format = gnuplot'
iverbosity = 0
elecselfen = .true.
phonselfen = .true.
parallel_k = .true.
parallel_q = .false.
fsthick = 6 ! eV
eptemp = 0.0 ! K
degaussw = 0.005 ! eV
degaussq = 0.05 !meV
a2f = .true.
dvscf_dir = '../phonons/save'
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 6
nq2 = 6
nq3 = 6
nkf1 = 20
nkf2 = 20
nkf3 = 20
nqf1 = 20
nqf2 = 20
nqf3 = 20
/
16 cartesian
0.000000000 0.000000000 0.000000000 0.0092593
-0.166666667 0.166666667 -0.166666667 0.0740741
-0.333333333 0.333333333 -0.333333333 0.0740741
0.500000000 -0.500000000 0.500000000 0.0370370
0.000000000 0.333333333 0.000000000 0.0555556
-0.166666667 0.500000000 -0.166666667 0.2222222
0.666666667 -0.333333333 0.666666667 0.2222222
0.500000000 -0.166666667 0.500000000 0.2222222
0.333333333 0.000000000 0.333333333 0.1111111
0.000000000 0.666666667 0.000000000 0.0555556
0.833333333 -0.166666667 0.833333333 0.2222222
0.666666667 -0.000000000 0.666666667 0.1111111
0.000000000 -1.000000000 0.000000000 0.0277778
0.666666667 -0.333333333 1.000000000 0.2222222
0.500000000 -0.166666667 0.833333333 0.2222222
-0.333333333 -1.000000000 0.000000000 0.1111111