Error: Problem with modes file
Posted: Thu Nov 09, 2023 5:15 am
I am trying to compute scattering rates and mobility in 2D graphene, but I am running into an error that I am not able to fix:
elphon_shuffle_wrap : error # 1: Problem with modes file
I have looked at a previous post on this error and have made sure that the nqs specified in EPW.in are consistent with nscf.in file.
I have copied my epw.in file below:
I have copied the last 50 or so lines of epw.out below:
Any suggestions regarding how I should fix this would be greatly appreciated.
Thank you!
elphon_shuffle_wrap : error # 1: Problem with modes file
I have looked at a previous post on this error and have made sure that the nqs specified in EPW.in are consistent with nscf.in file.
I have copied my epw.in file below:
Code: Select all
&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
/
I have copied the last 50 or so lines of epw.out below:
Code: Select all
140 of 144 on ionode
141 of 144 on ionode
142 of 144 on ionode
143 of 144 on ionode
144 of 144 on ionode
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 ...
Thank you!