I am trying to run an EPW calculation on graphene to compute scattering times and mobility. However, I am running into the following error:elphon_shuffle_wrap : error # 1: Problem with modes file
I have looked at previous posts on this and have done the following:
- I made sure that the nscf.in k point mesh density matched the nk's in EPW
- for the nscf calculation, I generated the mesh using the kmesh.pl wannier script
- I made sure the nscf.out had the same number of k points
My epw.in file is shown below:
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&inputepw
prefix = '2D'
amass(1) = 12.0107
outdir = './'
elph = .true.
epbwrite = .true.
epbread = .false.
ephwrite = .true.
epwwrite = .true.
epwread = .false.
lifc = .false.
carrier = .false.
scattering = .true.
scattering_serta=.true.
int_mob = .true.
ep_coupling = .true.
elecselfen = .true.
phonselfen = .true.
wannierize = .true.
dis_froz_min= -1d3
dis_froz_max= -0.9d3
dis_win_min = -1d3
dis_win_max = 1d3
num_iter = 300
iprint = 2
iverbosity = 1
efermi_read = .true.
a2f = .true.
fsthick = 2.80284905 ! eV
temps = 300! K
degaussw = 0.05 ! eV
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.0000000000 0.0000000000 0.0000000000 M 0.0000000000 -0.5000000000 0.0000000000'
wdata(4) = 'M 0.0000000000 -0.5000000000 0.0000000000 K 0.3333333333 -0.6666666667 0.0000000000'
wdata(5) = 'K 0.3333333333 -0.6666666667 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000'
wdata(6) = 'end kpoint_path'
wdata(7) = 'num_print_cycles = 1'
wdata(8) = 'bands_plot_format = gnuplot'
wdata(9) = 'guiding_centres = .true.'
wdata(10) = 'dis_num_iter = 300'
wdata(11) = 'dis_mix_ratio = 1.0'
proj(1) = 'random'
dvscf_dir = './save'
filukk = './C.ukk'
nk1 = 12
nk2 = 12
nk3 = 1
nq1 = 12
nq2 = 12
nq3 = 1
nqf1 = 20
nqf2 = 20
nqf3 = 20
nkf1 = 20
nkf2 = 20
nkf3 = 20
/
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138 of 144 on ionode
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MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( 0.71046 0.28505 0.86047) : 10.94706
( 0.84235 -0.00314 2.21271) : 2.06681
( 0.27560 1.16504 10.20454) : 16.25189
( 0.44127 0.32934 2.60448) : 10.87585
( 0.05324 0.74945 2.32366) : 10.35836
( 0.50875 0.85297 2.16535) : 8.81059
( 0.41970 0.38550 1.88425) : 14.49698
( -0.48503 0.41892 10.02872) : 7.02151
-------------------------------------------------------------------
WANNIER : 120.87s CPU 120.96s WALL ( 1 calls)
-------------------------------------------------------------------
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.08s CPU 0.09s WALL ( 1 calls)
Estimated size of gmap: ngxx = 7569
Symmetries of Bravais lattice: 24
Symmetries of crystal: 24
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine elphon_shuffle_wrap (1):
Problem with modes file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...