Dear QE Users,
I am not sure if this possible bug is QE related or EPW related so let me try
reporting it here. I have installed espresso-5.4.0 and EPW-5.4.0 in my $HOME on
a Linux cluster using intel-14.0.2 and openmpi-1.6.5. To calculate the
electron-phonon scattering rates for a 2-atom germanium unit cell, I chose a
6x6x6 k and q coarse grids and 20x20x20 and 40x40x40 fine grids for electrons
and phonons, respectively using Ge.pz-hgh.UPF PSP. My EPW input file is given
below. I generate 8 Wannier functions (4 valence+4 conduction) using sp3
projection. The scattering rates agree with Rideau results
(DOI:10.1109/SISPAD.2011.6035046). However, some of the scattering rates are
zero at certain k points and I think they shouldn’t be zero. I would
appreciate any thoughts you may have on these zero rates. I tried attaching the
scattering rates but the size (900k) was over the limit allowed by the QE forum.
Thank you,
Vahid
Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University
Halifax, NS, Canada
--
&inputepw
prefix = 'ge'
amass(1) = 72.63
outdir = './'
iverbosity = 0
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
nbndsub = 8
nbndskip = 0
wannierize = .true.
num_iter = 300
iprint = 2
dis_win_max = 17
dis_froz_max= 6
proj(1) = 'Ge:sp3'
elinterp = .true.
phinterp = .true.
tshuffle2 = .true.
tphases = .false.
elecselfen = .true.
phonselfen = .fasle.
a2f = .false.
parallel_k = .true.
parallel_q = .false.
fsthick = 2 ! eV
eptemp = 300 ! K
degaussw = 0.03 ! eV
dvscf_dir = '../phonons/save'
filukk = './ge.ukk
nkf1 = 20
nkf2 = 20
nkf3 = 20
nqf1 = 40
nqf2 = 40
nqf3 = 40
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 6
nq2 = 6
nq3 = 6
/
16 cartesian
0.0000000 0.0000000 0.0000000 0.0092593
-0.1666667 0.1666667 -0.1666667 0.0740741
-0.3333333 0.3333333 -0.3333333 0.0740741
0.5000000 -0.5000000 0.5000000 0.0370370
0.0000000 0.3333333 0.0000000 0.0555556
-0.1666667 0.5000000 -0.1666667 0.2222222
0.6666667 -0.3333333 0.6666667 0.2222222
0.5000000 -0.1666667 0.5000000 0.2222222
0.3333333 0.0000000 0.3333333 0.1111111
0.0000000 0.6666667 0.0000000 0.0555556
0.8333333 -0.1666667 0.8333333 0.2222222
0.6666667 0.0000000 0.6666667 0.1111111
0.0000000 -1.0000000 0.0000000 0.0277778
0.6666667 -0.3333333 1.0000000 0.2222222
0.5000000 -0.1666667 0.8333333 0.2222222
-0.3333333 -1.0000000 0.0000000 0.1111111
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